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### CCP4 PROGRAM SUITE: Phaser 2.5.4 ###
#####################################################################################
User: rxk21-jpf02
Run time: Sun Aug 25 21:57:44 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 $$
MODE MR_AUTO
HKLIN &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_r &
ad_1_mrbump/input/1BYZ-cad.mtz
LABIN F=FP SIGF=SIGFP
COMPosition PROTein MW 1412.715 NUM 3
ENSEmble autoMR PDBFile &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_r &
ad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/MODEL_UNMOD_loc0_ALL_ &
All_atom_trunc_0.039428_rad_1.pdb RMS 0.100
SEARCH ENSEmble autoMR NUM 3
XYZOUT ON
JOBS 16
PACK CUTOFF 5
SGALTERNATIVE SELECT NONE
ROOT &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_r &
ad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_loc0 &
_ALL_All_atom_trunc_0.039428_rad_1_UNMOD
KILL TIME 360
VERBOSE ON
END
$$
CPU Time: 0 days 0 hrs 0 mins 0.00 secs ( 0.00 secs)
Finished: Sun Aug 25 21:57:44 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_All_atom_trunc_0.039428_
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 0.46 secs ( 0.46 secs)
Finished: Sun Aug 25 21:57:44 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 2.99 secs ( 2.99 secs)
Finished: Sun Aug 25 21:57:44 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 3.04 secs ( 3.04 secs)
Finished: Sun Aug 25 21:57:44 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Composition Table
-----------------
Total Scattering = 13819.7
Ensemble Fraction Scattering
autoMR 22%
CPU Time: 0 days 0 hrs 0 mins 3.04 secs ( 3.04 secs)
Finished: Sun Aug 25 21:57:44 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 4.63 secs ( 4.63 secs)
Finished: Sun Aug 25 21:57:46 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 = 0.217
Resolution required to reach target: 1.55A
Resolution limit used for MR: 1.55A
Expected LLG at this limit for ensemble autoMR: 120.3
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 sufficient to exceed the eLLG target
Placement of one/first ensemble should be straightforward
CPU Time: 0 days 0 hrs 0 mins 4.64 secs ( 4.64 secs)
Finished: Sun Aug 25 21:57:46 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 51.25 secs ( 51.25 secs)
Finished: Sun Aug 25 21:57:57 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 51.25 secs ( 51.25 secs)
Finished: Sun Aug 25 21:57:57 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_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 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_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 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
Integration Sphere
The integration sphere is: 14.3701
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 1.5483
Unit Cell: 31.58 30.15 29.13 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: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 72 64 64
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: 6.17 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00126463
Sigma of Scores: 7.55081
Highest Score: 37.9447
Highest Z-score: 5.02507
Lowest Score: -27.5734
Lowest Z-score: -3.65188
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.9447 scaled to 100.
Mean 0.00126463 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 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.03
2 320.5 43.2 316.2 99.4 4.99
3 313.0 47.9 323.5 99.2 4.98
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.362541
3 99.189810
$$
Top 99 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): -22.826 (8.37)
Highest Score (Z-score): 23.7245 (5.56)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 19 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +23.72 5.56 0.0 4 100.0/100.0
2 18 55.8 70.8 196.0 +19.59 5.07 9.1 3 83.5/ 87.7
3 2 320.5 43.2 316.2 +18.57 4.94 101.9 2 99.4/ 99.4
#SITES = 19: 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 $$
1 23.724484 4
2 19.592031 3
3 18.567712 2
4 18.171016 3
5 16.475189 3
6 15.793258 3
7 15.667943 3
8 15.590779 1
9 14.861756 3
10 14.661468 1
11 14.648251 2
12 13.937183 2
13 13.307444 1
14 13.068750 2
15 12.808909 1
16 12.770642 1
17 12.506515 1
18 12.412787 1
19 12.288827 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 23.72 5.56 19.59 5.07 18.57 4.94
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = 23.7245
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 19
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 19 (0)
Percent used for purge = 75%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 19 19 -
ALL 19 19
$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 $$
1 23.72 5.56
2 19.59 5.07
3 18.57 4.94
4 18.17 4.90
5 16.48 4.69
6 15.79 4.61
7 15.67 4.60
8 15.59 4.59
9 14.86 4.50
10 14.66 4.48
11 14.65 4.47
12 13.94 4.39
13 13.31 4.31
14 13.07 4.29
15 12.81 4.26
16 12.77 4.25
17 12.51 4.22
18 12.41 4.21
19 12.29 4.19
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 1 mins 24.69 secs ( 84.69 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
------------------------
ALTERNATIVE SPACE GROUPS
------------------------
Space Group(s) to be tested:
P 1
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.39 Angstroms
----------------------------
TRANSLATION FUNCTION #1 OF 1
----------------------------
Set #1: Known MR solutions
(empty solution set - no components)
This TF set has 19 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 320.5 43.2 316.2 autoMR
4 313.0 47.9 323.5 autoMR
5 117.8 109.8 11.8 autoMR
6 67.2 72.5 184.1 autoMR
7 243.5 67.4 188.0 autoMR
8 310.5 40.9 324.2 autoMR
9 49.9 78.5 182.4 autoMR
10 118.4 118.0 8.3 autoMR
11 223.6 29.8 218.5 autoMR
12 233.9 62.3 192.1 autoMR
13 232.5 134.3 153.4 autoMR
14 222.1 135.8 137.3 autoMR
15 49.3 132.9 149.8 autoMR
16 233.2 52.2 200.9 autoMR
17 231.3 58.8 200.0 autoMR
18 297.6 104.2 9.1 autoMR
19 132.9 42.4 319.5 autoMR
SET #1 of 1 TRIAL #1 of 19
--------------------------
Search Euler = 63.3 75.2 190.5, 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 19
--------------------------
Search Euler = 55.8 70.8 196.0, 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 19
--------------------------
Search Euler = 320.5 43.2 316.2, 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 19
--------------------------
Search Euler = 313.0 47.9 323.5, 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 19
--------------------------
Search Euler = 117.8 109.8 11.8, 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 19
--------------------------
Search Euler = 67.2 72.5 184.1, 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 19
--------------------------
Search Euler = 243.5 67.4 188.0, 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 19
--------------------------
Search Euler = 310.5 40.9 324.2, 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 19
--------------------------
Search Euler = 49.9 78.5 182.4, 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 19
---------------------------
Search Euler = 118.4 118.0 8.3, 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 19
---------------------------
Search Euler = 223.6 29.8 218.5, 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 19
---------------------------
Search Euler = 233.9 62.3 192.1, 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 19
---------------------------
Search Euler = 232.5 134.3 153.4, 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 19
---------------------------
Search Euler = 222.1 135.8 137.3, 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 19
---------------------------
Search Euler = 49.3 132.9 149.8, 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 19
---------------------------
Search Euler = 233.2 52.2 200.9, 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 19
---------------------------
Search Euler = 231.3 58.8 200.0, 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 19
---------------------------
Search Euler = 297.6 104.2 9.1, 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 19
---------------------------
Search Euler = 132.9 42.4 319.5, 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
--- ---
$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 $$
1 2.42 5.56
2 -0.99 5.07
3 -1.68 4.94
4 -2.50 4.90
5 -3.51 4.69
6 -3.72 4.60
7 -4.11 4.61
8 -4.78 4.59
9 -4.80 4.39
10 -4.81 4.47
11 -5.21 4.48
12 -5.52 4.50
13 -5.76 4.31
14 -5.86 4.21
15 -6.04 4.29
16 -6.31 4.22
17 -6.41 4.19
18 -6.53 4.26
19 -6.59 4.25
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 1 mins 27.47 secs ( 87.47 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 = 152
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
(0.1)
Trace length = 8
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 19 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=5.6 TFZ=*
2 2 0 YES P 1 RFZ=5.1 TFZ=*
3 3 0 YES P 1 RFZ=4.9 TFZ=*
4 4 0 YES P 1 RFZ=4.9 TFZ=*
5 5 0 YES P 1 RFZ=4.7 TFZ=*
6 6 0 YES P 1 RFZ=4.6 TFZ=*
7 7 0 YES P 1 RFZ=4.6 TFZ=*
8 8 0 YES P 1 RFZ=4.6 TFZ=*
9 9 0 YES P 1 RFZ=4.4 TFZ=*
10 10 0 YES P 1 RFZ=4.5 TFZ=*
11 11 0 YES P 1 RFZ=4.5 TFZ=*
12 12 0 YES P 1 RFZ=4.5 TFZ=*
13 13 0 YES P 1 RFZ=4.3 TFZ=*
14 14 0 YES P 1 RFZ=4.2 TFZ=*
15 15 0 YES P 1 RFZ=4.3 TFZ=*
16 16 0 YES P 1 RFZ=4.2 TFZ=*
17 17 0 YES P 1 RFZ=4.2 TFZ=*
18 18 0 YES P 1 RFZ=4.3 TFZ=*
19 19 0 YES P 1 RFZ=4.3 TFZ=*
19 accepted of 19 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 1 mins 30.56 secs ( 90.56 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): 1.55 25.69 (5510)
-------------------
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
----------
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 19 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|===| DONE
REFINING SET # 1 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
23.661 25.550 1.888
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8863 -2.5827 -1.3294 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 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
19.637 25.550 5.913
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7036 +4.9153 -3.4128 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 1 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 23.661
#1 24.901 1.240 1.240
#2 25.382 1.720 0.481
#3 25.439 1.777 0.057
#4 25.544 1.883 0.106
#5 25.548 1.886 0.003
#6 25.549 1.887 0.001
#7 25.549 1.888 0.000
#8 25.550 1.888 0.000
#9 25.550 1.888 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
23.661 25.550 1.888
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8863 -2.5827 -1.3294 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 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 19.637
#1 24.655 5.018 5.018
#2 25.044 5.407 0.389
#3 25.160 5.523 0.116
#4 25.402 5.764 0.241
#5 25.440 5.802 0.038
#6 25.514 5.877 0.074
#7 25.516 5.878 0.001
#8 25.547 5.910 0.032
#9 25.547 5.910 0.000
#10 25.549 5.911 0.001
#11 25.549 5.912 0.000
#12 25.550 5.912 0.001
#13 25.550 5.912 0.000
#14 25.550 5.912 0.000
#15 25.550 5.913 0.000
#16 25.550 5.913 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
19.637 25.550 5.913
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7036 +4.9153 -3.4128 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 3 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
18.406 21.875 3.469
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4265 -1.1062 -1.4671 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.9 319.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 4 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 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
18.297 21.877 3.580
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7771 +0.2572 -0.6254 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 3 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 18.406
#1 21.610 3.204 3.204
#2 21.821 3.415 0.211
#3 21.867 3.461 0.046
#4 21.872 3.466 0.005
#5 21.875 3.469 0.003
#6 21.875 3.469 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
18.406 21.875 3.469
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4265 -1.1062 -1.4671 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.9 319.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 4 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 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 18.297
#1 21.319 3.022 3.022
#2 21.763 3.466 0.444
#3 21.797 3.500 0.034
#4 21.845 3.548 0.048
#5 21.858 3.560 0.012
#6 21.860 3.563 0.002
#7 21.871 3.573 0.011
#8 21.876 3.579 0.005
#9 21.877 3.579 0.001
#10 21.877 3.580 0.001
#11 21.877 3.580 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
18.297 21.877 3.580
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7771 +0.2572 -0.6254 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
16.779 19.094 2.314
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4528 +1.9076 -5.4894 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 6 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 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
15.466 15.525 0.059
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4665 +0.1424 -0.1754 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 16.779
#1 18.142 1.363 1.363
#2 18.919 2.140 0.777
#3 18.963 2.183 0.043
#4 19.004 2.225 0.041
#5 19.024 2.245 0.020
#6 19.050 2.270 0.025
#7 19.062 2.283 0.012
#8 19.078 2.299 0.016
#9 19.086 2.306 0.008
#10 19.087 2.307 0.001
#11 19.087 2.308 0.000
#12 19.091 2.312 0.004
#13 19.091 2.312 0.001
#14 19.093 2.314 0.002
#15 19.093 2.314 0.000
#16 19.093 2.314 0.000
#17 19.093 2.314 0.000
#18 19.094 2.314 0.000
#19 19.094 2.314 0.000
#20 19.094 2.314 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
16.779 19.094 2.314
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4528 +1.9076 -5.4894 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 6 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 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 15.466
#1 15.479 0.013 0.013
#2 15.495 0.029 0.016
#3 15.511 0.045 0.016
#4 15.516 0.050 0.005
#5 15.520 0.054 0.003
#6 15.520 0.054 0.000
#7 15.524 0.058 0.004
#8 15.525 0.059 0.001
#9 15.525 0.059 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.466 15.525 0.059
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4665 +0.1424 -0.1754 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 7 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.917 25.550 9.633
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2956 -5.0081 +5.2053 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 8 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 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
15.637 21.876 6.239
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.8264 -6.3865 +0.2245 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 7 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 15.917
#1 19.250 3.333 3.333
#2 20.032 4.115 0.782
#3 24.933 9.017 4.901
#4 25.134 9.217 0.200
#5 25.486 9.570 0.353
#6 25.524 9.608 0.038
#7 25.546 9.629 0.022
#8 25.549 9.632 0.003
#9 25.549 9.632 0.000
#10 25.550 9.633 0.001
#11 25.550 9.633 0.000
#12 25.550 9.633 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.917 25.550 9.633
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2956 -5.0081 +5.2053 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 8 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 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 15.637
#1 21.504 5.867 5.867
#2 21.621 5.984 0.118
#3 21.747 6.110 0.125
#4 21.766 6.130 0.020
#5 21.831 6.194 0.064
#6 21.832 6.195 0.001
#7 21.855 6.218 0.023
#8 21.856 6.219 0.001
#9 21.856 6.220 0.000
#10 21.858 6.221 0.001
#11 21.861 6.224 0.003
#12 21.861 6.224 0.000
#13 21.873 6.236 0.012
#14 21.876 6.239 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.637 21.876 6.239
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.8264 -6.3865 +0.2245 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 9 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.9 62.3 192.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.549 16.977 3.427
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7768 +2.9617 +1.9244 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 10 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.6 29.8 218.5 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
14.725 16.829 2.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.9591 -3.1605 +0.7420 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 19
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.9 62.3 192.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.549
#1 15.430 1.881 1.881
#2 16.285 2.735 0.855
#3 16.285 2.735 0.000
#4 16.515 2.966 0.230
#5 16.861 3.312 0.346
#6 16.947 3.398 0.086
#7 16.956 3.406 0.008
#8 16.969 3.419 0.013
#9 16.972 3.423 0.003
#10 16.973 3.424 0.001
#11 16.974 3.425 0.001
#12 16.975 3.426 0.001
#13 16.976 3.426 0.000
#14 16.976 3.427 0.001
#15 16.977 3.427 0.000
#16 16.977 3.427 0.000
#17 16.977 3.427 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.549 16.977 3.427
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7768 +2.9617 +1.9244 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 10 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.6 29.8 218.5 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 14.725
#1 16.220 1.495 1.495
#2 16.688 1.963 0.468
#3 16.783 2.058 0.095
#4 16.827 2.102 0.044
#5 16.829 2.104 0.002
#6 16.829 2.104 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.725 16.829 2.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.9591 -3.1605 +0.7420 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
15.046 19.093 4.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1047 +4.4708 +1.3878 +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 114.8 111.1 5.9 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 12 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 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
14.965 15.560 0.595
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.5881 -0.1343 +0.7885 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 15.046
#1 15.773 0.727 0.727
#2 17.164 2.119 1.392
#3 18.401 3.355 1.236
#4 18.960 3.915 0.560
#5 18.974 3.929 0.014
#6 19.060 4.015 0.086
#7 19.074 4.029 0.014
#8 19.087 4.041 0.012
#9 19.091 4.046 0.005
#10 19.093 4.048 0.002
#11 19.093 4.048 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.046 19.093 4.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1047 +4.4708 +1.3878 +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 114.8 111.1 5.9 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 12 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 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 14.965
#1 15.163 0.198 0.198
#2 15.515 0.550 0.352
#3 15.520 0.555 0.005
#4 15.545 0.580 0.025
#5 15.546 0.581 0.001
#6 15.546 0.582 0.000
#7 15.549 0.584 0.002
#8 15.551 0.587 0.003
#9 15.551 0.587 0.000
#10 15.557 0.592 0.005
#11 15.559 0.595 0.003
#12 15.560 0.595 0.001
#13 15.560 0.595 0.000
#14 15.560 0.595 0.000
#15 15.560 0.595 0.000
#16 15.560 0.595 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.965 15.560 0.595
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.5881 -0.1343 +0.7885 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.5 134.3 153.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
13.749 16.037 2.288
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.6053 -2.8553 +0.7151 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 14 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 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
12.101 13.755 1.654
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.1723 +1.8189 -1.4757 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.5 134.3 153.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.749
#1 15.143 1.394 1.394
#2 15.654 1.906 0.511
#3 15.980 2.231 0.325
#4 16.007 2.258 0.027
#5 16.033 2.285 0.027
#6 16.037 2.288 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.749 16.037 2.288
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.6053 -2.8553 +0.7151 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 14 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 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 12.101
#1 13.401 1.301 1.301
#2 13.708 1.608 0.307
#3 13.731 1.630 0.023
#4 13.747 1.647 0.016
#5 13.747 1.647 0.000
#6 13.755 1.654 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.101 13.755 1.654
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.1723 +1.8189 -1.4757 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 15 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 222.1 135.8 137.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
12.907 13.619 0.713
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2634 +1.7082 +2.1981 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 16 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 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
12.561 16.953 4.392
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5897 +4.7390 -2.5633 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.1 60.4 194.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 222.1 135.8 137.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 12.907
#1 13.354 0.448 0.448
#2 13.584 0.678 0.230
#3 13.619 0.713 0.035
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.907 13.619 0.713
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2634 +1.7082 +2.1981 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 16 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 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 12.561
#1 15.165 2.605 2.605
#2 16.878 4.317 1.712
#3 16.897 4.337 0.019
#4 16.939 4.378 0.041
#5 16.947 4.387 0.008
#6 16.949 4.389 0.002
#7 16.952 4.391 0.002
#8 16.952 4.391 0.000
#9 16.952 4.391 0.000
#10 16.953 4.392 0.001
#11 16.953 4.392 0.000
#12 16.953 4.392 0.000
#13 16.953 4.392 0.000
#14 16.953 4.392 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.561 16.953 4.392
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5897 +4.7390 -2.5633 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.1 60.4 194.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 17 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.483 14.019 1.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7377 -2.2327 +2.0398 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 18 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 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
12.706 13.561 0.855
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.9322 +1.4071 +0.8338 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 12.483
#1 13.731 1.248 1.248
#2 13.973 1.490 0.242
#3 14.002 1.519 0.029
#4 14.016 1.534 0.014
#5 14.016 1.534 0.000
#6 14.018 1.536 0.002
#7 14.018 1.536 0.000
#8 14.019 1.536 0.000
#9 14.019 1.536 0.000
#10 14.019 1.536 0.000
#11 14.019 1.536 0.000
#12 14.019 1.536 0.000
#13 14.019 1.536 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.483 14.019 1.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7377 -2.2327 +2.0398 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 18 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 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 12.706
#1 13.228 0.522 0.522
#2 13.491 0.785 0.263
#3 13.513 0.807 0.022
#4 13.555 0.849 0.042
#5 13.555 0.850 0.001
#6 13.556 0.850 0.000
#7 13.560 0.854 0.004
#8 13.561 0.855 0.001
#9 13.561 0.855 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.706 13.561 0.855
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.9322 +1.4071 +0.8338 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 19 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.543 16.958 4.415
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.3559 +3.0394 -0.7319 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 236.9 61.3 193.9 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 19
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 12.543
#1 12.572 0.030 0.030
#2 12.758 0.215 0.185
#3 13.498 0.955 0.740
#4 13.498 0.955 0.000
#5 15.562 3.019 2.064
#6 16.151 3.608 0.588
#7 16.816 4.273 0.666
#8 16.885 4.342 0.069
#9 16.896 4.353 0.011
#10 16.938 4.395 0.042
#11 16.944 4.401 0.006
#12 16.955 4.412 0.011
#13 16.956 4.413 0.001
#14 16.957 4.414 0.001
#15 16.957 4.415 0.001
#16 16.958 4.415 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.543 16.958 4.415
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.3559 +3.0394 -0.7319 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 236.9 61.3 193.9 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 1.55A) :
$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 $$
1 25.55 19.59 57.43 58.20
2 25.55 15.79 57.43 58.82
3 25.55 23.72 57.43 57.50
4 21.88 18.17 57.46 58.18
5 21.88 15.59 57.46 58.50
6 21.88 18.57 57.44 57.47
7 19.09 16.48 57.60 58.10
8 19.09 14.66 57.60 58.71
9 16.98 13.94 57.95 58.32
10 16.96 12.77 57.93 58.04
11 16.95 12.51 58.06 58.10
12 16.83 14.65 58.22 58.95
13 16.04 13.31 57.63 57.33
14 15.56 14.86 59.30 59.35
15 15.53 15.67 58.89 58.78
16 14.02 12.29 58.04 58.53
17 13.75 12.41 57.82 57.82
18 13.62 13.07 58.64 58.43
19 13.56 12.81 58.47 58.48
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 19 solutions
0% 100%
|===| DONE
No Template Solution for comparison
7 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 23.7 57.5 5.6 25.5 57.4 NO 1 P 1
2 1 19.6 58.2 5.1 25.5 57.4 YES P 1
3 --- 18.6 57.5 4.9 21.9 57.4 NO 5 P 1
4 2 18.2 58.2 4.9 21.9 57.5 YES P 1
5 3 16.5 58.1 4.7 19.1 57.6 YES P 1
6 8 15.7 58.8 4.6 15.5 58.9 YES P 1
7 --- 15.8 58.8 4.6 25.5 57.4 NO 1 P 1
8 --- 15.6 58.5 4.6 21.9 57.5 NO 4 P 1
9 4 13.9 58.3 4.4 17.0 58.0 YES P 1
10 5 14.6 59.0 4.5 16.8 58.2 YES P 1
11 --- 14.7 58.7 4.5 19.1 57.6 NO 7 P 1
12 7 14.9 59.4 4.5 15.6 59.3 YES P 1
13 6 13.3 57.3 4.3 16.0 57.6 YES P 1
14 10 12.4 57.8 4.2 13.8 57.8 YES P 1
15 11 13.1 58.4 4.3 13.6 58.6 YES P 1
16 --- 12.5 58.1 4.2 17.0 58.1 NO 9 P 1
17 9 12.3 58.5 4.2 14.0 58.0 YES P 1
18 12 12.8 58.5 4.3 13.6 58.5 YES P 1
19 --- 12.8 58.0 4.3 17.0 57.9 NO 9 P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
2 1 19.6 58.2 5.1 25.5 57.4 YES P 1
7 --- 15.8 58.8 4.6 25.5 57.4 NO 1 P 1
1 --- 23.7 57.5 5.6 25.5 57.4 NO 1 P 1
4 2 18.2 58.2 4.9 21.9 57.5 YES P 1
8 --- 15.6 58.5 4.6 21.9 57.5 NO 4 P 1
3 --- 18.6 57.5 4.9 21.9 57.4 NO 5 P 1
5 3 16.5 58.1 4.7 19.1 57.6 YES P 1
11 --- 14.7 58.7 4.5 19.1 57.6 NO 7 P 1
9 4 13.9 58.3 4.4 17.0 58.0 YES P 1
19 --- 12.8 58.0 4.3 17.0 57.9 NO 9 P 1
16 --- 12.5 58.1 4.2 17.0 58.1 NO 9 P 1
10 5 14.6 59.0 4.5 16.8 58.2 YES P 1
13 6 13.3 57.3 4.3 16.0 57.6 YES P 1
12 7 14.9 59.4 4.5 15.6 59.3 YES P 1
6 8 15.7 58.8 4.6 15.5 58.9 YES P 1
17 9 12.3 58.5 4.2 14.0 58.0 YES P 1
14 10 12.4 57.8 4.2 13.8 57.8 YES P 1
15 11 13.1 58.4 4.3 13.6 58.6 YES P 1
18 12 12.8 58.5 4.3 13.6 58.5 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (19 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 25.55
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 = 12
Number of solutions stored (deleted) after purge = 12 (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 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS 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
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 2 mins 23.77 secs ( 143.77 secs)
Finished: Sun Aug 25 21:58:07 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current is Best Solution (first)
New Best LLG : 25.5 (1.55)
Best Search Component so far: autoMR
CPU Time: 0 days 0 hrs 2 mins 23.79 secs ( 143.79 secs)
Finished: Sun Aug 25 21:58:07 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 2 mins 23.79 secs ( 143.79 secs)
Finished: Sun Aug 25 21:58:07 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 2 mins 23.79 secs ( 143.79 secs)
Finished: Sun Aug 25 21:58:07 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_All_atom_trunc_0.039428_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 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.29188
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 160 150 144
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 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_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 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
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 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
Integration Sphere
The integration sphere is: 14.3701
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: 31.38 29.95 28.94 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: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 80 80 72
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: 5.38 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 68
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 68
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 68
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 68
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
86310 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00782479
Sigma of Scores: 7.7784
Highest Score: 40.1964
Highest Z-score: 5.16871
Lowest Score: -27.9178
Lowest Z-score: -3.58814
Normalizing the Fast Rotation Function Scores
Maximum peak of 40.1964 scaled to 100.
Mean -0.00782479 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 526 sites over 54% of top
526 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 314.7 44.9 322.0 100.0 5.17
2 60.3 74.0 188.6 97.8 5.06
3 312.5 45.1 321.4 97.4 5.04
#SITES = 526: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.818143
3 97.424319
$$
Top 526 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): -22.4052 (8.40)
Highest Score (Z-score): 23.8042 (5.50)
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 70 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 6 60.9 69.6 192.0 +23.80 5.50 0.0 9 91.2/ 97.8
2 1 314.7 44.9 322.0 +20.91 5.15 100.4 7 100.0/100.0
3 27 66.6 73.2 186.5 +20.15 5.06 7.4 10 82.6/ 82.6
#SITES = 70: 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 $$
1 23.804200 9
2 20.914793 7
3 20.151514 10
4 19.514824 7
5 18.922158 15
6 17.168469 9
7 16.791406 10
8 16.317307 5
9 15.381488 2
10 15.310187 9
11 15.170168 7
12 15.044304 8
13 14.817711 9
14 14.642955 5
15 14.321342 7
16 14.315879 4
17 14.218233 2
18 14.059279 4
19 13.787820 11
20 13.716941 15
21 13.680050 2
22 13.658941 16
23 13.628194 13
24 13.441225 12
25 13.327410 3
26 13.140176 4
27 12.721038 5
28 12.608326 2
29 12.196999 1
30 12.012879 6
31 11.877720 12
32 11.806931 10
33 11.630506 4
34 11.585351 5
35 11.184765 3
36 11.092328 3
37 10.263322 3
38 10.098176 2
39 10.043273 6
40 10.041331 2
41 10.005462 2
42 9.815110 5
43 9.640768 2
44 9.636031 4
45 9.609231 2
46 9.526001 3
47 9.394604 8
48 9.393332 1
49 9.301189 3
50 9.154967 4
51 8.960353 2
52 8.743035 3
53 8.742148 3
54 8.619114 1
55 8.574742 2
56 8.446949 6
57 8.201218 1
58 8.083519 7
59 8.004867 1
60 7.622618 1
61 7.391985 1
62 6.918780 1
63 6.689309 1
64 6.642326 1
65 6.499545 1
66 5.916281 1
67 5.854109 2
68 5.697977 1
69 5.580322 1
70 5.371044 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 23.80 5.50 20.91 5.15 20.15 5.06
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 60
Top RF = 23.8042
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 70
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 70 (0)
Percent used for purge = 60%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 70 70 -
ALL 70 70
$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 $$
1 23.80 5.50
2 20.91 5.15
3 20.15 5.06
4 19.51 4.99
5 18.92 4.92
6 17.17 4.71
7 16.79 4.66
8 16.32 4.61
9 15.38 4.50
10 15.31 4.49
11 15.17 4.47
12 15.04 4.46
13 14.82 4.43
14 14.64 4.41
15 14.32 4.37
16 14.32 4.37
17 14.22 4.36
18 14.06 4.34
19 13.79 4.31
20 13.72 4.30
21 13.68 4.29
22 13.66 4.29
23 13.63 4.29
24 13.44 4.27
25 13.33 4.25
26 13.14 4.23
27 12.72 4.18
28 12.61 4.17
29 12.20 4.12
30 12.01 4.10
31 11.88 4.08
32 11.81 4.07
33 11.63 4.05
34 11.59 4.04
35 11.18 4.00
36 11.09 3.99
37 10.26 3.89
38 10.10 3.87
39 10.04 3.86
40 10.04 3.86
41 10.01 3.86
42 9.82 3.83
43 9.64 3.81
44 9.64 3.81
45 9.61 3.81
46 9.53 3.80
47 9.39 3.78
48 9.39 3.78
49 9.30 3.77
50 9.15 3.76
51 8.96 3.73
52 8.74 3.71
53 8.74 3.71
54 8.62 3.69
55 8.57 3.69
56 8.45 3.67
57 8.20 3.64
58 8.08 3.63
59 8.00 3.62
60 7.62 3.57
61 7.39 3.55
62 6.92 3.49
63 6.69 3.46
64 6.64 3.46
65 6.50 3.44
66 5.92 3.37
67 5.85 3.36
68 5.70 3.34
69 5.58 3.33
70 5.37 3.31
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 3 mins 13.02 secs ( 193.02 secs)
Finished: Sun Aug 25 21:58:10 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): 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 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
---------------------
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 70 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 60.9 69.6 192.0 autoMR
2 314.7 44.9 322.0 autoMR
3 66.6 73.2 186.5 autoMR
4 115.5 110.5 5.2 autoMR
5 54.0 74.9 190.6 autoMR
6 319.4 41.0 314.6 autoMR
7 316.6 50.7 321.7 autoMR
8 237.1 58.5 193.9 autoMR
9 215.1 26.1 225.1 autoMR
10 242.0 68.1 188.3 autoMR
11 118.5 119.5 12.1 autoMR
12 220.6 33.2 223.2 autoMR
13 51.0 78.1 184.3 autoMR
14 244.5 62.2 188.3 autoMR
15 294.1 103.8 7.4 autoMR
16 112.8 114.0 10.9 autoMR
17 118.3 116.8 4.1 autoMR
18 228.9 129.6 151.7 autoMR
19 218.9 48.9 213.5 autoMR
20 133.6 45.0 321.7 autoMR
21 113.7 102.6 10.1 autoMR
22 223.5 137.2 138.3 autoMR
23 233.3 54.8 199.4 autoMR
24 46.0 134.2 147.8 autoMR
25 226.7 133.4 145.4 autoMR
26 232.5 65.1 195.5 autoMR
27 130.5 126.6 23.7 autoMR
28 225.3 135.1 150.2 autoMR
29 117.0 99.2 4.2 autoMR
30 135.3 129.8 30.2 autoMR
31 240.6 53.3 195.9 autoMR
32 206.1 141.1 117.4 autoMR
33 56.6 94.5 166.6 autoMR
34 130.3 47.3 332.4 autoMR
35 130.4 133.5 35.8 autoMR
36 221.6 39.0 220.4 autoMR
37 53.3 134.9 149.8 autoMR
38 233.9 134.1 147.4 autoMR
39 123.1 91.9 353.2 autoMR
40 228.6 41.7 212.3 autoMR
41 129.4 129.7 30.4 autoMR
42 47.3 50.7 204.0 autoMR
43 44.9 78.8 186.1 autoMR
44 320.6 149.9 45.2 autoMR
45 119.8 105.6 2.8 autoMR
46 70.1 71.0 180.9 autoMR
47 41.6 39.0 220.4 autoMR
48 342.6 151.8 69.4 autoMR
49 37.3 45.5 219.8 autoMR
50 334.8 152.5 55.1 autoMR
51 42.9 30.7 218.6 autoMR
52 311.9 127.2 22.2 autoMR
53 148.0 47.4 307.7 autoMR
54 31.9 39.3 233.9 autoMR
55 299.4 104.5 5.6 autoMR
56 329.1 47.4 308.0 autoMR
57 25.3 44.2 230.1 autoMR
58 27.4 148.0 112.9 autoMR
59 309.2 52.6 334.3 autoMR
60 308.2 108.7 9.6 autoMR
61 297.0 77.6 345.5 autoMR
62 230.5 125.8 157.4 autoMR
63 161.2 28.5 280.6 autoMR
64 131.8 140.0 36.1 autoMR
65 114.4 105.9 16.0 autoMR
66 315.2 56.6 320.3 autoMR
67 123.5 129.6 30.6 autoMR
68 232.1 124.1 152.7 autoMR
69 154.1 26.9 291.7 autoMR
70 165.6 35.6 277.8 autoMR
SET #1 of 1 TRIAL #1 of 70
--------------------------
Search Euler = 60.9 69.6 192.0, 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 70
--------------------------
Search Euler = 314.7 44.9 322.0, 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 70
--------------------------
Search Euler = 66.6 73.2 186.5, 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 70
--------------------------
Search Euler = 115.5 110.5 5.2, 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 70
--------------------------
Search Euler = 54.0 74.9 190.6, 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 70
--------------------------
Search Euler = 319.4 41.0 314.6, 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 70
--------------------------
Search Euler = 316.6 50.7 321.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #8 of 70
--------------------------
Search Euler = 237.1 58.5 193.9, 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 70
--------------------------
Search Euler = 215.1 26.1 225.1, 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 70
---------------------------
Search Euler = 242.0 68.1 188.3, 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 70
---------------------------
Search Euler = 118.5 119.5 12.1, 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 70
---------------------------
Search Euler = 220.6 33.2 223.2, 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 70
---------------------------
Search Euler = 51.0 78.1 184.3, 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 70
---------------------------
Search Euler = 244.5 62.2 188.3, 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 70
---------------------------
Search Euler = 294.1 103.8 7.4, 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 70
---------------------------
Search Euler = 112.8 114.0 10.9, 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 70
---------------------------
Search Euler = 118.3 116.8 4.1, 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 70
---------------------------
Search Euler = 228.9 129.6 151.7, 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 70
---------------------------
Search Euler = 218.9 48.9 213.5, 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 70
---------------------------
Search Euler = 133.6 45.0 321.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #21 of 70
---------------------------
Search Euler = 113.7 102.6 10.1, 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 70
---------------------------
Search Euler = 223.5 137.2 138.3, 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 70
---------------------------
Search Euler = 233.3 54.8 199.4, 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 70
---------------------------
Search Euler = 46.0 134.2 147.8, 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 70
---------------------------
Search Euler = 226.7 133.4 145.4, 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 70
---------------------------
Search Euler = 232.5 65.1 195.5, 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 70
---------------------------
Search Euler = 130.5 126.6 23.7, 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 70
---------------------------
Search Euler = 225.3 135.1 150.2, 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 70
---------------------------
Search Euler = 117.0 99.2 4.2, 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 70
---------------------------
Search Euler = 135.3 129.8 30.2, 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 70
---------------------------
Search Euler = 240.6 53.3 195.9, 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 70
---------------------------
Search Euler = 206.1 141.1 117.4, 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 70
---------------------------
Search Euler = 56.6 94.5 166.6, 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 70
---------------------------
Search Euler = 130.3 47.3 332.4, 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 70
---------------------------
Search Euler = 130.4 133.5 35.8, 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 70
---------------------------
Search Euler = 221.6 39.0 220.4, 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 70
---------------------------
Search Euler = 53.3 134.9 149.8, 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 70
---------------------------
Search Euler = 233.9 134.1 147.4, 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 70
---------------------------
Search Euler = 123.1 91.9 353.2, 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 70
---------------------------
Search Euler = 228.6 41.7 212.3, 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 70
---------------------------
Search Euler = 129.4 129.7 30.4, 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 70
---------------------------
Search Euler = 47.3 50.7 204.0, 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 70
---------------------------
Search Euler = 44.9 78.8 186.1, 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 70
---------------------------
Search Euler = 320.6 149.9 45.2, 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 70
---------------------------
Search Euler = 119.8 105.6 2.8, 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 70
---------------------------
Search Euler = 70.1 71.0 180.9, 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 70
---------------------------
Search Euler = 41.6 39.0 220.4, 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 70
---------------------------
Search Euler = 342.6 151.8 69.4, 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 70
---------------------------
Search Euler = 37.3 45.5 219.8, 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 70
---------------------------
Search Euler = 334.8 152.5 55.1, 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 70
---------------------------
Search Euler = 42.9 30.7 218.6, 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 70
---------------------------
Search Euler = 311.9 127.2 22.2, 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 70
---------------------------
Search Euler = 148.0 47.4 307.7, 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 70
---------------------------
Search Euler = 31.9 39.3 233.9, 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 70
---------------------------
Search Euler = 299.4 104.5 5.6, 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 70
---------------------------
Search Euler = 329.1 47.4 308.0, 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 70
---------------------------
Search Euler = 25.3 44.2 230.1, 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 70
---------------------------
Search Euler = 27.4 148.0 112.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #59 of 70
---------------------------
Search Euler = 309.2 52.6 334.3, 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 70
---------------------------
Search Euler = 308.2 108.7 9.6, 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 70
---------------------------
Search Euler = 297.0 77.6 345.5, 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 70
---------------------------
Search Euler = 230.5 125.8 157.4, 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 70
---------------------------
Search Euler = 161.2 28.5 280.6, 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 70
---------------------------
Search Euler = 131.8 140.0 36.1, 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 70
---------------------------
Search Euler = 114.4 105.9 16.0, 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 70
---------------------------
Search Euler = 315.2 56.6 320.3, 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 70
---------------------------
Search Euler = 123.5 129.6 30.6, 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 70
---------------------------
Search Euler = 232.1 124.1 152.7, 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 70
---------------------------
Search Euler = 154.1 26.9 291.7, 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 70
---------------------------
Search Euler = 165.6 35.6 277.8, 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
--- ---
$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 $$
1 2.51 5.50
2 -0.33 5.15
3 -0.69 5.06
4 -1.20 4.99
5 -1.55 4.92
6 -3.19 4.71
7 -3.29 4.66
8 -3.41 4.61
9 -4.12 4.49
10 -4.12 4.50
11 -4.36 4.46
12 -4.83 4.37
13 -4.91 4.47
14 -4.98 4.30
15 -5.07 4.34
16 -5.14 4.41
17 -5.52 4.43
18 -5.54 4.23
19 -5.56 4.29
20 -5.61 4.31
21 -5.76 4.37
22 -5.77 4.36
23 -5.77 4.29
24 -5.83 4.27
25 -5.92 4.18
26 -5.98 4.29
27 -6.06 4.25
28 -6.21 4.10
29 -6.34 4.17
30 -6.55 4.12
31 -6.57 4.04
32 -6.62 4.00
33 -7.09 4.05
34 -7.53 3.99
35 -7.62 4.07
36 -7.69 4.08
37 -7.82 3.86
38 -8.23 3.76
39 -8.54 3.86
40 -8.55 3.78
41 -8.64 3.86
42 -8.73 3.87
43 -8.84 3.71
44 -8.85 3.83
45 -8.98 3.81
46 -9.03 3.69
47 -9.16 3.89
48 -9.18 3.71
49 -9.18 3.78
50 -9.19 3.81
51 -9.27 3.69
52 -9.36 3.80
53 -9.51 3.63
54 -9.54 3.77
55 -9.55 3.81
56 -9.73 3.73
57 -9.74 3.57
58 -9.80 3.67
59 -9.94 3.55
60 -10.03 3.62
61 -10.04 3.64
62 -10.44 3.46
63 -10.66 3.49
64 -10.68 3.46
65 -11.45 3.33
66 -11.50 3.44
67 -11.54 3.36
68 -11.90 3.31
69 -12.12 3.34
70 -12.46 3.37
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 3 mins 16.30 secs ( 196.30 secs)
Finished: Sun Aug 25 21:58:11 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 = 152
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
(0.1)
Trace length = 8
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 70 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=5.5 TFZ=*
2 2 0 YES P 1 RFZ=5.2 TFZ=*
3 3 0 YES P 1 RFZ=5.1 TFZ=*
4 4 0 YES P 1 RFZ=5.0 TFZ=*
5 5 0 YES P 1 RFZ=4.9 TFZ=*
6 6 0 YES P 1 RFZ=4.7 TFZ=*
7 7 0 YES P 1 RFZ=4.7 TFZ=*
8 8 0 YES P 1 RFZ=4.6 TFZ=*
9 9 0 YES P 1 RFZ=4.5 TFZ=*
10 10 0 YES P 1 RFZ=4.5 TFZ=*
11 11 0 YES P 1 RFZ=4.5 TFZ=*
12 12 0 YES P 1 RFZ=4.4 TFZ=*
13 13 0 YES P 1 RFZ=4.5 TFZ=*
14 14 0 YES P 1 RFZ=4.3 TFZ=*
15 15 0 YES P 1 RFZ=4.3 TFZ=*
16 16 0 YES P 1 RFZ=4.4 TFZ=*
17 17 0 YES P 1 RFZ=4.4 TFZ=*
18 18 0 YES P 1 RFZ=4.2 TFZ=*
19 19 0 YES P 1 RFZ=4.3 TFZ=*
20 20 0 YES P 1 RFZ=4.3 TFZ=*
21 21 0 YES P 1 RFZ=4.4 TFZ=*
22 22 0 YES P 1 RFZ=4.4 TFZ=*
23 23 0 YES P 1 RFZ=4.3 TFZ=*
24 24 0 YES P 1 RFZ=4.3 TFZ=*
25 25 0 YES P 1 RFZ=4.2 TFZ=*
26 26 0 YES P 1 RFZ=4.3 TFZ=*
27 27 0 YES P 1 RFZ=4.3 TFZ=*
28 28 0 YES P 1 RFZ=4.1 TFZ=*
29 29 0 YES P 1 RFZ=4.2 TFZ=*
30 30 0 YES P 1 RFZ=4.1 TFZ=*
31 31 0 YES P 1 RFZ=4.0 TFZ=*
32 32 0 YES P 1 RFZ=4.0 TFZ=*
33 33 0 YES P 1 RFZ=4.1 TFZ=*
34 34 0 YES P 1 RFZ=4.0 TFZ=*
35 35 0 YES P 1 RFZ=4.1 TFZ=*
36 36 0 YES P 1 RFZ=4.1 TFZ=*
37 37 0 YES P 1 RFZ=3.9 TFZ=*
38 38 0 YES P 1 RFZ=3.8 TFZ=*
39 39 0 YES P 1 RFZ=3.9 TFZ=*
40 40 0 YES P 1 RFZ=3.8 TFZ=*
41 41 0 YES P 1 RFZ=3.9 TFZ=*
42 42 0 YES P 1 RFZ=3.9 TFZ=*
43 43 0 YES P 1 RFZ=3.7 TFZ=*
44 44 0 YES P 1 RFZ=3.8 TFZ=*
45 45 0 YES P 1 RFZ=3.8 TFZ=*
46 46 0 YES P 1 RFZ=3.7 TFZ=*
47 47 0 YES P 1 RFZ=3.9 TFZ=*
48 48 0 YES P 1 RFZ=3.7 TFZ=*
49 49 0 YES P 1 RFZ=3.8 TFZ=*
50 50 0 YES P 1 RFZ=3.8 TFZ=*
51 51 0 YES P 1 RFZ=3.7 TFZ=*
52 52 0 YES P 1 RFZ=3.8 TFZ=*
53 53 0 YES P 1 RFZ=3.6 TFZ=*
54 54 0 YES P 1 RFZ=3.8 TFZ=*
55 55 0 YES P 1 RFZ=3.8 TFZ=*
56 56 0 YES P 1 RFZ=3.7 TFZ=*
57 57 0 YES P 1 RFZ=3.6 TFZ=*
58 58 0 YES P 1 RFZ=3.7 TFZ=*
59 59 0 YES P 1 RFZ=3.5 TFZ=*
60 60 0 YES P 1 RFZ=3.6 TFZ=*
61 61 0 YES P 1 RFZ=3.6 TFZ=*
62 62 0 YES P 1 RFZ=3.5 TFZ=*
63 63 0 YES P 1 RFZ=3.5 TFZ=*
64 64 0 YES P 1 RFZ=3.5 TFZ=*
65 65 0 YES P 1 RFZ=3.3 TFZ=*
66 66 0 YES P 1 RFZ=3.4 TFZ=*
67 67 0 YES P 1 RFZ=3.4 TFZ=*
68 68 0 YES P 1 RFZ=3.3 TFZ=*
69 69 0 YES P 1 RFZ=3.3 TFZ=*
70 70 0 YES P 1 RFZ=3.4 TFZ=*
70 accepted of 70 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 3 mins 19.50 secs ( 199.50 secs)
Finished: Sun Aug 25 21:58:11 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 7.19 1 0.916
2 0.916
3 0.916
4 0.916
5 0.916
6 0.916
7 0.916
8 0.916
9 0.916
10 0.916
11 0.916
12 0.916
13 0.916
14 0.916
15 0.916
16 0.916
17 0.916
18 0.916
19 0.916
20 0.916
21 0.916
22 0.916
23 0.916
24 0.916
25 0.916
26 0.916
27 0.916
28 0.916
29 0.916
30 0.916
----------
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 70 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|======| DONE
REFINING SET # 1 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 60.9 69.6 192.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
23.950 25.968 2.018
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.4051 +1.5731 -0.8099 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.1 74.4 188.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 314.7 44.9 322.0 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
21.178 22.355 1.177
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.2014 -1.7923 -1.1422 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.0 319.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 3 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 66.6 73.2 186.5 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
20.118 26.091 5.974
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.8022 -4.7805 +2.6927 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.3 72.7 190.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 4 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.5 110.5 5.2 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
19.402 19.678 0.276
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5528 +0.7297 +0.4889 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.7 110.6 5.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 54.0 74.9 190.6 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
18.659 25.966 7.306
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6431 +7.4207 -1.4469 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.0 74.3 188.8 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 1 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 60.9 69.6 192.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 23.950
#1 24.996 1.047 1.047
#2 25.804 1.854 0.808
#3 25.913 1.963 0.109
#4 25.945 1.995 0.032
#5 25.958 2.009 0.013
#6 25.967 2.017 0.008
#7 25.967 2.017 0.000
#8 25.968 2.018 0.001
#9 25.968 2.018 0.000
#10 25.968 2.018 0.000
#11 25.968 2.018 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
23.950 25.968 2.018
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.4051 +1.5731 -0.8099 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.1 74.4 188.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 314.7 44.9 322.0 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 21.178
#1 21.990 0.812 0.812
#2 22.145 0.968 0.156
#3 22.177 0.999 0.031
#4 22.262 1.085 0.086
#5 22.297 1.119 0.035
#6 22.344 1.166 0.047
#7 22.345 1.168 0.001
#8 22.350 1.173 0.005
#9 22.351 1.174 0.001
#10 22.354 1.176 0.002
#11 22.355 1.177 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
21.178 22.355 1.177
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.2014 -1.7923 -1.1422 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.0 319.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 3 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 66.6 73.2 186.5 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 20.118
#1 21.826 1.708 1.708
#2 24.840 4.722 3.014
#3 25.421 5.304 0.581
#4 25.971 5.853 0.550
#5 26.090 5.972 0.119
#6 26.090 5.973 0.000
#7 26.091 5.974 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
20.118 26.091 5.974
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.8022 -4.7805 +2.6927 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.3 72.7 190.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 4 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.5 110.5 5.2 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 19.402
#1 19.569 0.167 0.167
#2 19.600 0.198 0.031
#3 19.661 0.259 0.061
#4 19.665 0.263 0.004
#5 19.670 0.268 0.006
#6 19.674 0.272 0.004
#7 19.678 0.276 0.004
#8 19.678 0.276 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
19.402 19.678 0.276
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5528 +0.7297 +0.4889 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.7 110.6 5.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 54.0 74.9 190.6 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 18.659
#1 23.748 5.088 5.088
#2 23.748 5.088 0.000
#3 23.934 5.274 0.186
#4 25.763 7.103 1.829
#5 25.779 7.120 0.016
#6 25.851 7.191 0.071
#7 25.859 7.199 0.008
#8 25.890 7.231 0.031
#9 25.961 7.302 0.071
#10 25.965 7.305 0.004
#11 25.966 7.306 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
18.659 25.966 7.306
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6431 +7.4207 -1.4469 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.0 74.3 188.8 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 6 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 319.4 41.0 314.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
17.069 22.354 5.285
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.8648 -3.2511 +0.8440 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.1 319.1 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 50.7 321.7 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
16.692 22.349 5.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.4270 +3.7553 -1.7585 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 8 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.1 58.5 193.9 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
16.267 17.053 0.787
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7433 +0.1321 +1.1448 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 236.9 61.5 193.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 68.1 188.3 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
15.214 16.046 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4054 -0.3400 +0.4111 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 65.1 190.1 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 10 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 215.1 26.1 225.1 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
15.514 18.127 2.614
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7847 -0.8684 +3.2856 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.8 30.1 225.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 6 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 319.4 41.0 314.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 17.069
#1 20.141 3.072 3.072
#2 20.804 3.735 0.663
#3 21.886 4.817 1.083
#4 22.318 5.249 0.431
#5 22.330 5.261 0.012
#6 22.349 5.280 0.019
#7 22.354 5.285 0.005
#8 22.354 5.285 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
17.069 22.354 5.285
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.8648 -3.2511 +0.8440 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.1 319.1 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 50.7 321.7 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 16.692
#1 22.164 5.472 5.472
#2 22.345 5.652 0.181
#3 22.349 5.656 0.004
#4 22.349 5.657 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
16.692 22.349 5.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.4270 +3.7553 -1.7585 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 8 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.1 58.5 193.9 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 16.267
#1 16.273 0.007 0.007
#2 16.950 0.683 0.676
#3 16.985 0.718 0.035
#4 17.051 0.784 0.066
#5 17.052 0.786 0.001
#6 17.053 0.787 0.001
#7 17.053 0.787 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
16.267 17.053 0.787
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7433 +0.1321 +1.1448 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 236.9 61.5 193.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 70
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 68.1 188.3 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 15.214
#1 15.797 0.582 0.582
#2 15.877 0.663 0.080
#3 15.953 0.739 0.077
#4 15.954 0.739 0.000
#5 15.965 0.750 0.011
#6 15.969 0.755 0.005
#7 15.969 0.755 0.000
#8 16.037 0.823 0.068
#9 16.045 0.831 0.008
#10 16.046 0.832 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.214 16.046 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4054 -0.3400 +0.4111 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 65.1 190.1 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 10 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 215.1 26.1 225.1 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 15.514
#1 17.577 2.063 2.063
#2 17.782 2.268 0.205
#3 18.096 2.583 0.315
#4 18.106 2.592 0.009
#5 18.126 2.613 0.020
#6 18.127 2.613 0.001
#7 18.127 2.614 0.000
#8 18.127 2.614 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.514 18.127 2.614
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7847 -0.8684 +3.2856 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.8 30.1 225.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 220.6 33.2 223.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
15.046 18.129 3.083
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.9591 -0.7784 -2.5294 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 294.1 103.8 7.4 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
13.800 14.452 0.652
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2528 -1.5537 -0.1068 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.4 105.3 7.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.5 119.5 12.1 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
15.045 19.342 4.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.6206 +5.2678 -1.8874 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.8 111.5 5.0 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 14 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.6 45.0 321.7 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
13.700 13.823 0.122
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7016 -0.3223 -0.0223 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.6 44.9 320.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 15 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.9 129.6 151.7 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
14.147 16.154 2.006
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.6811 +2.0053 +0.4047 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.2 132.9 150.6 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 220.6 33.2 223.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 15.046
#1 17.476 2.430 2.430
#2 17.949 2.903 0.473
#3 18.115 3.069 0.166
#4 18.128 3.082 0.013
#5 18.129 3.083 0.001
#6 18.129 3.083 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.046 18.129 3.083
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.9591 -0.7784 -2.5294 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 294.1 103.8 7.4 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 13.800
#1 14.187 0.387 0.387
#2 14.379 0.579 0.192
#3 14.422 0.623 0.044
#4 14.449 0.649 0.026
#5 14.449 0.650 0.001
#6 14.451 0.651 0.002
#7 14.451 0.652 0.000
#8 14.451 0.652 0.000
#9 14.451 0.652 0.000
#10 14.452 0.652 0.000
#11 14.452 0.652 0.000
#12 14.452 0.652 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.800 14.452 0.652
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2528 -1.5537 -0.1068 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.4 105.3 7.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.5 119.5 12.1 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 15.045
#1 16.306 1.260 1.260
#2 19.043 3.998 2.738
#3 19.342 4.297 0.299
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.045 19.342 4.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.6206 +5.2678 -1.8874 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.8 111.5 5.0 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 14 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.6 45.0 321.7 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 13.700
#1 13.717 0.017 0.017
#2 13.795 0.095 0.078
#3 13.823 0.122 0.027
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.700 13.823 0.122
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7016 -0.3223 -0.0223 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.6 44.9 320.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 15 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.9 129.6 151.7 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 14.147
#1 15.924 1.776 1.776
#2 16.001 1.853 0.077
#3 16.115 1.968 0.115
#4 16.124 1.976 0.008
#5 16.137 1.990 0.014
#6 16.154 2.006 0.016
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.147 16.154 2.006
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.6811 +2.0053 +0.4047 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.2 132.9 150.6 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 16 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 244.5 62.2 188.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
13.977 16.049 2.072
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5922 -1.5641 +2.0937 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 65.1 190.1 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 51.0 78.1 184.3 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
14.706 15.218 0.512
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0371 +0.8201 +1.1418 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 51.6 78.8 185.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 18 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.5 65.1 195.5 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
13.012 17.051 4.039
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.8356 +3.5850 -1.9670 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 61.3 193.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.7 102.6 10.1 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
13.606 19.794 6.188
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.5857 -3.1916 -5.4599 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.3 107.9 6.3 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 20 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 218.9 48.9 213.5 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
13.506 13.901 0.395
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4959 -0.3582 -0.5463 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 218.0 47.4 214.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 16 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 244.5 62.2 188.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.977
#1 15.650 1.673 1.673
#2 15.902 1.925 0.252
#3 15.945 1.968 0.043
#4 15.968 1.991 0.023
#5 15.986 2.009 0.018
#6 16.003 2.026 0.017
#7 16.031 2.054 0.028
#8 16.046 2.069 0.016
#9 16.049 2.072 0.003
#10 16.049 2.072 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.977 16.049 2.072
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5922 -1.5641 +2.0937 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.0 65.1 190.1 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 51.0 78.1 184.3 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 14.706
#1 15.167 0.461 0.461
#2 15.218 0.511 0.051
#3 15.218 0.512 0.000
#4 15.218 0.512 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.706 15.218 0.512
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0371 +0.8201 +1.1418 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 51.6 78.8 185.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 18 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.5 65.1 195.5 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 13.012
#1 16.483 3.471 3.471
#2 16.665 3.653 0.182
#3 16.830 3.818 0.164
#4 16.990 3.978 0.161
#5 17.016 4.004 0.026
#6 17.017 4.005 0.001
#7 17.050 4.038 0.033
#8 17.051 4.039 0.001
#9 17.051 4.039 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.012 17.051 4.039
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.8356 +3.5850 -1.9670 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 61.3 193.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.7 102.6 10.1 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 13.606
#1 17.587 3.981 3.981
#2 19.530 5.924 1.943
#3 19.722 6.116 0.192
#4 19.757 6.151 0.035
#5 19.770 6.164 0.013
#6 19.771 6.165 0.001
#7 19.774 6.168 0.003
#8 19.784 6.178 0.011
#9 19.784 6.178 0.000
#10 19.793 6.186 0.008
#11 19.794 6.188 0.001
#12 19.794 6.188 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.606 19.794 6.188
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.5857 -3.1916 -5.4599 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.3 107.9 6.3 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 20 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 218.9 48.9 213.5 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 13.506
#1 13.727 0.221 0.221
#2 13.846 0.340 0.119
#3 13.874 0.367 0.028
#4 13.901 0.394 0.027
#5 13.901 0.395 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.506 13.901 0.395
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4959 -0.3582 -0.5463 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 218.0 47.4 214.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 21 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 112.8 114.0 10.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
14.405 19.668 5.263
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.2430 -1.4384 -3.7550 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.7 110.3 5.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 22 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.3 116.8 4.1 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
14.346 18.837 4.491
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.4641 +5.3239 +1.0978 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.2 113.6 2.9 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 23 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.5 137.2 138.3 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
13.356 14.115 0.760
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6327 +0.8521 +2.0459 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.6 137.8 140.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 24 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 46.0 134.2 147.8 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
13.718 14.363 0.645
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5672 +1.1630 +0.3062 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 134.2 150.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 25 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.5 126.6 23.7 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
12.338 13.229 0.892
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4440 -1.9796 +1.4801 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.3 127.0 27.1 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 21 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 112.8 114.0 10.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 14.405
#1 17.668 3.263 3.263
#2 18.994 4.588 1.325
#3 19.588 5.182 0.594
#4 19.657 5.251 0.069
#5 19.667 5.262 0.011
#6 19.668 5.263 0.001
#7 19.668 5.263 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.405 19.668 5.263
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.2430 -1.4384 -3.7550 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.7 110.3 5.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 22 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 118.3 116.8 4.1 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 14.346
#1 18.214 3.869 3.869
#2 18.297 3.951 0.083
#3 18.364 4.018 0.067
#4 18.690 4.344 0.326
#5 18.738 4.392 0.048
#6 18.753 4.407 0.015
#7 18.821 4.475 0.069
#8 18.833 4.487 0.012
#9 18.836 4.491 0.003
#10 18.836 4.491 0.000
#11 18.837 4.491 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.346 18.837 4.491
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.4641 +5.3239 +1.0978 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 113.2 113.6 2.9 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 23 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.5 137.2 138.3 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 13.356
#1 13.800 0.444 0.444
#2 13.885 0.529 0.085
#3 13.922 0.567 0.038
#4 13.977 0.621 0.054
#5 14.022 0.667 0.046
#6 14.100 0.745 0.078
#7 14.111 0.756 0.011
#8 14.112 0.756 0.000
#9 14.113 0.758 0.001
#10 14.115 0.760 0.002
#11 14.115 0.760 0.000
#12 14.115 0.760 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.356 14.115 0.760
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6327 +0.8521 +2.0459 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 223.6 137.8 140.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 24 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 46.0 134.2 147.8 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 13.718
#1 14.328 0.610 0.610
#2 14.350 0.632 0.022
#3 14.358 0.640 0.008
#4 14.361 0.643 0.002
#5 14.362 0.644 0.001
#6 14.363 0.645 0.001
#7 14.363 0.645 0.000
#8 14.363 0.645 0.000
#9 14.363 0.645 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.718 14.363 0.645
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5672 +1.1630 +0.3062 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 134.2 150.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 25 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.5 126.6 23.7 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 12.338
#1 12.624 0.286 0.286
#2 12.719 0.382 0.095
#3 12.787 0.450 0.068
#4 13.091 0.753 0.303
#5 13.220 0.883 0.130
#6 13.229 0.892 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.338 13.229 0.892
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4440 -1.9796 +1.4801 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.3 127.0 27.1 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 26 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.3 54.8 199.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
13.380 16.987 3.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0653 +0.5910 -1.1800 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 234.2 58.9 195.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 226.7 133.4 145.4 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
13.284 15.986 2.702
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.6489 +2.1478 +2.8458 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 229.4 133.9 151.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 135.3 129.8 30.2 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
11.838 13.300 1.461
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5848 +0.9940 -0.8893 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.2 127.1 26.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 29 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 225.3 135.1 150.2 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
12.803 16.135 3.332
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5435 -0.0522 -2.9375 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.3 133.5 150.3 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 30 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 117.0 99.2 4.2 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
12.044 19.778 7.734
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.8527 -0.3000 -1.1154 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.2 107.6 6.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 26 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.3 54.8 199.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.380
#1 16.159 2.779 2.779
#2 16.433 3.052 0.274
#3 16.919 3.539 0.487
#4 16.986 3.606 0.066
#5 16.987 3.606 0.001
#6 16.987 3.607 0.001
#7 16.987 3.607 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.380 16.987 3.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0653 +0.5910 -1.1800 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 234.2 58.9 195.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 226.7 133.4 145.4 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 13.284
#1 15.516 2.233 2.233
#2 15.679 2.395 0.163
#3 15.982 2.698 0.302
#4 15.986 2.702 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.284 15.986 2.702
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.6489 +2.1478 +2.8458 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 229.4 133.9 151.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 135.3 129.8 30.2 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 11.838
#1 12.497 0.659 0.659
#2 12.784 0.946 0.287
#3 12.952 1.114 0.168
#4 12.960 1.121 0.007
#5 13.082 1.244 0.123
#6 13.178 1.340 0.096
#7 13.205 1.367 0.027
#8 13.256 1.418 0.051
#9 13.259 1.421 0.002
#10 13.284 1.446 0.025
#11 13.297 1.459 0.014
#12 13.298 1.460 0.001
#13 13.299 1.461 0.001
#14 13.299 1.461 0.000
#15 13.299 1.461 0.000
#16 13.300 1.461 0.000
#17 13.300 1.461 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.838 13.300 1.461
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5848 +0.9940 -0.8893 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.2 127.1 26.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 29 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 225.3 135.1 150.2 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 12.803
#1 15.311 2.508 2.508
#2 15.733 2.930 0.422
#3 15.943 3.140 0.210
#4 16.028 3.225 0.085
#5 16.081 3.277 0.052
#6 16.097 3.294 0.017
#7 16.114 3.311 0.016
#8 16.118 3.315 0.004
#9 16.127 3.324 0.008
#10 16.133 3.330 0.006
#11 16.133 3.330 0.000
#12 16.133 3.330 0.000
#13 16.134 3.331 0.001
#14 16.134 3.331 0.000
#15 16.134 3.331 0.000
#16 16.135 3.332 0.000
#17 16.135 3.332 0.000
#18 16.135 3.332 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.803 16.135 3.332
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5435 -0.0522 -2.9375 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.3 133.5 150.3 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 30 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 117.0 99.2 4.2 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 12.044
#1 19.418 7.375 7.375
#2 19.448 7.405 0.030
#3 19.741 7.698 0.293
#4 19.745 7.702 0.004
#5 19.772 7.728 0.026
#6 19.773 7.730 0.002
#7 19.775 7.731 0.002
#8 19.776 7.733 0.001
#9 19.778 7.734 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
12.044 19.778 7.734
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.8527 -0.3000 -1.1154 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.2 107.6 6.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 31 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.3 47.3 332.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
11.737 14.118 2.381
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1678 +1.7716 -4.2823 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 132.5 43.2 324.5 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 32 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.4 133.5 35.8 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
11.041 11.886 0.846
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7892 -0.1415 -0.8620 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.9 132.3 33.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 33 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 56.6 94.5 166.6 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
11.357 12.366 1.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5288 +1.9567 +1.8706 +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 57.5 96.5 168.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 34 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 39.0 220.4 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
10.853 18.131 7.278
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.9360 +0.7310 -3.2753 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.6 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 35 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 206.1 141.1 117.4 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
11.766 13.134 1.368
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.0554 -1.6221 +2.8743 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 209.1 138.5 123.8 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 31 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.3 47.3 332.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 11.737
#1 12.299 0.562 0.562
#2 13.501 1.765 1.203
#3 13.506 1.769 0.005
#4 13.821 2.085 0.315
#5 13.957 2.220 0.136
#6 14.098 2.362 0.141
#7 14.114 2.377 0.015
#8 14.115 2.378 0.001
#9 14.118 2.381 0.002
#10 14.118 2.381 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.737 14.118 2.381
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1678 +1.7716 -4.2823 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 132.5 43.2 324.5 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 32 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.4 133.5 35.8 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 11.041
#1 11.568 0.528 0.528
#2 11.792 0.751 0.223
#3 11.827 0.787 0.036
#4 11.865 0.824 0.038
#5 11.880 0.839 0.015
#6 11.883 0.842 0.003
#7 11.884 0.843 0.002
#8 11.886 0.845 0.002
#9 11.886 0.846 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.041 11.886 0.846
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7892 -0.1415 -0.8620 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.9 132.3 33.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 33 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 56.6 94.5 166.6 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 11.357
#1 12.018 0.660 0.660
#2 12.294 0.937 0.276
#3 12.327 0.970 0.033
#4 12.360 1.003 0.033
#5 12.363 1.006 0.003
#6 12.364 1.007 0.001
#7 12.366 1.009 0.002
#8 12.366 1.009 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.357 12.366 1.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5288 +1.9567 +1.8706 +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 57.5 96.5 168.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 34 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 39.0 220.4 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 10.853
#1 14.708 3.855 3.855
#2 14.708 3.855 0.000
#3 17.714 6.862 3.007
#4 17.994 7.141 0.279
#5 18.032 7.179 0.038
#6 18.116 7.264 0.084
#7 18.128 7.275 0.011
#8 18.129 7.276 0.001
#9 18.130 7.277 0.001
#10 18.130 7.278 0.001
#11 18.130 7.278 0.000
#12 18.130 7.278 0.000
#13 18.131 7.278 0.000
#14 18.131 7.278 0.000
#15 18.131 7.278 0.000
#16 18.131 7.278 0.000
#17 18.131 7.278 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.853 18.131 7.278
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.9360 +0.7310 -3.2753 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.6 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 35 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 206.1 141.1 117.4 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 11.766
#1 12.086 0.321 0.321
#2 12.489 0.723 0.403
#3 12.664 0.898 0.175
#4 12.704 0.938 0.040
#5 12.726 0.960 0.022
#6 13.113 1.347 0.387
#7 13.129 1.363 0.017
#8 13.134 1.368 0.004
#9 13.134 1.368 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.766 13.134 1.368
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.0554 -1.6221 +2.8743 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 209.1 138.5 123.8 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 36 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 240.6 53.3 195.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
11.860 16.987 5.127
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.7737 -5.2091 -0.5960 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 234.2 58.9 195.7 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 37 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.4 129.7 30.4 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
10.150 13.262 3.112
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.5369 -3.6892 -4.4878 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.0 127.2 26.4 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 38 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 334.8 152.5 55.1 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
9.104 14.074 4.970
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3065 +1.7836 +3.4808 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 39 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.1 91.9 353.2 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
10.198 10.629 0.431
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6909 -1.1106 +0.4068 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.6 93.7 354.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 40 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 342.6 151.8 69.4 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
9.728 14.073 4.345
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.4245 +4.0093 -2.4762 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 36 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 240.6 53.3 195.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 11.860
#1 13.477 1.617 1.617
#2 16.917 5.057 3.440
#3 16.946 5.086 0.029
#4 16.975 5.115 0.029
#5 16.979 5.119 0.004
#6 16.984 5.124 0.005
#7 16.986 5.126 0.002
#8 16.987 5.127 0.001
#9 16.987 5.127 0.000
#10 16.987 5.127 0.000
#11 16.987 5.127 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.860 16.987 5.127
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.7737 -5.2091 -0.5960 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 234.2 58.9 195.7 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 37 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.4 129.7 30.4 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 10.150
#1 10.561 0.410 0.410
#2 11.382 1.232 0.822
#3 11.409 1.259 0.027
#4 11.696 1.545 0.286
#5 11.710 1.559 0.014
#6 11.931 1.781 0.222
#7 11.991 1.840 0.059
#8 12.153 2.002 0.162
#9 12.153 2.002 0.000
#10 12.848 2.698 0.695
#11 13.080 2.930 0.232
#12 13.080 2.930 0.000
#13 13.254 3.104 0.174
#14 13.262 3.112 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.150 13.262 3.112
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.5369 -3.6892 -4.4878 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.0 127.2 26.4 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 38 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 334.8 152.5 55.1 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 9.104
#1 13.359 4.255 4.255
#2 14.053 4.949 0.694
#3 14.067 4.963 0.014
#4 14.069 4.965 0.002
#5 14.070 4.967 0.002
#6 14.072 4.968 0.001
#7 14.072 4.968 0.001
#8 14.073 4.969 0.001
#9 14.073 4.969 0.000
#10 14.074 4.970 0.001
#11 14.074 4.970 0.000
#12 14.074 4.970 0.000
#13 14.074 4.970 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.104 14.074 4.970
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3065 +1.7836 +3.4808 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 39 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.1 91.9 353.2 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 10.198
#1 10.375 0.177 0.177
#2 10.505 0.306 0.129
#3 10.610 0.412 0.106
#4 10.625 0.427 0.015
#5 10.629 0.431 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.198 10.629 0.431
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6909 -1.1106 +0.4068 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.6 93.7 354.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 40 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 342.6 151.8 69.4 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 9.728
#1 12.481 2.753 2.753
#2 13.065 3.336 0.583
#3 13.383 3.655 0.319
#4 13.479 3.751 0.096
#5 14.012 4.283 0.532
#6 14.049 4.320 0.037
#7 14.059 4.331 0.011
#8 14.066 4.337 0.006
#9 14.071 4.343 0.006
#10 14.071 4.343 0.000
#11 14.073 4.345 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.728 14.073 4.345
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.4245 +4.0093 -2.4762 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 41 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.6 41.7 212.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
10.236 13.605 3.369
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.7643 -4.6676 -2.1694 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 224.4 48.6 209.8 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 42 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.9 134.1 147.4 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
10.089 16.141 6.052
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6137 -2.2201 +7.6499 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.2 133.4 150.2 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 43 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 148.0 47.4 307.7 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
8.532 13.845 5.313
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.3345 +6.2871 -1.2010 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.8 45.1 320.4 FRAC 0.00 0.01 0.01 BFAC 0.00
REFINING SET # 44 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 47.3 50.7 204.0 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
9.837 10.614 0.777
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.1083 +0.0170 +3.3072 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 46.4 49.3 208.8 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 45 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.6 149.9 45.2 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
9.640 14.074 4.434
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.0781 -3.0088 -0.7854 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 41 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.6 41.7 212.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 10.236
#1 10.552 0.316 0.316
#2 10.706 0.470 0.154
#3 10.706 0.470 0.000
#4 11.137 0.901 0.431
#5 11.607 1.371 0.470
#6 11.607 1.371 0.000
#7 11.608 1.372 0.001
#8 11.869 1.633 0.261
#9 13.591 3.354 1.722
#10 13.605 3.369 0.015
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.236 13.605 3.369
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.7643 -4.6676 -2.1694 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 224.4 48.6 209.8 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 42 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 233.9 134.1 147.4 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 10.089
#1 14.676 4.587 4.587
#2 14.880 4.791 0.204
#3 15.108 5.019 0.228
#4 15.642 5.553 0.535
#5 15.982 5.894 0.340
#6 16.030 5.941 0.047
#7 16.080 5.991 0.050
#8 16.096 6.007 0.016
#9 16.133 6.044 0.038
#10 16.137 6.048 0.004
#11 16.139 6.050 0.001
#12 16.139 6.050 0.000
#13 16.140 6.051 0.001
#14 16.141 6.052 0.001
#15 16.141 6.052 0.000
#16 16.141 6.052 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.089 16.141 6.052
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6137 -2.2201 +7.6499 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.2 133.4 150.2 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 43 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 148.0 47.4 307.7 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 8.532
#1 10.019 1.486 1.486
#2 12.211 3.678 2.192
#3 12.211 3.678 0.000
#4 12.973 4.441 0.763
#5 13.163 4.631 0.190
#6 13.163 4.631 0.000
#7 13.558 5.025 0.395
#8 13.634 5.102 0.077
#9 13.684 5.152 0.050
#10 13.684 5.152 0.000
#11 13.794 5.262 0.110
#12 13.812 5.279 0.018
#13 13.843 5.310 0.031
#14 13.845 5.312 0.002
#15 13.845 5.312 0.000
#16 13.845 5.313 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.532 13.845 5.313
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.3345 +6.2871 -1.2010 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.8 45.1 320.4 FRAC 0.00 0.01 0.01 BFAC 0.00
REFINING SET # 44 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 47.3 50.7 204.0 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 9.837
#1 10.064 0.227 0.227
#2 10.091 0.254 0.027
#3 10.125 0.289 0.034
#4 10.201 0.364 0.075
#5 10.305 0.469 0.105
#6 10.305 0.469 0.000
#7 10.395 0.559 0.090
#8 10.599 0.762 0.203
#9 10.614 0.777 0.015
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.837 10.614 0.777
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.1083 +0.0170 +3.3072 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 46.4 49.3 208.8 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 45 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.6 149.9 45.2 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 9.640
#1 11.955 2.315 2.315
#2 13.746 4.106 1.791
#3 13.921 4.281 0.175
#4 14.044 4.404 0.124
#5 14.063 4.423 0.019
#6 14.069 4.429 0.005
#7 14.071 4.431 0.002
#8 14.072 4.432 0.001
#9 14.072 4.432 0.001
#10 14.074 4.434 0.001
#11 14.074 4.434 0.000
#12 14.074 4.434 0.000
#13 14.074 4.434 0.000
#14 14.074 4.434 0.000
#15 14.074 4.434 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.640 14.074 4.434
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.0781 -3.0088 -0.7854 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 330.2 151.9 54.2 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 46 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 31.9 39.3 233.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
8.697 8.871 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.9900 +1.0764 -0.1035 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 32.5 37.9 233.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 47 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 53.3 134.9 149.8 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
10.468 14.362 3.893
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0084 -2.3538 +5.0641 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.2 134.2 150.5 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 48 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 311.9 127.2 22.2 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
8.616 10.319 1.703
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7650 +2.9470 -0.2442 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 308.2 128.1 20.4 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 49 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 41.6 39.0 220.4 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
9.485 10.092 0.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.5227 +1.7646 -0.8185 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 45.0 39.4 216.6 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 119.8 105.6 2.8 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
9.782 19.794 10.012
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.8111 +4.1453 +2.3691 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.3 107.9 6.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 46 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 31.9 39.3 233.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 8.697
#1 8.776 0.079 0.079
#2 8.832 0.135 0.056
#3 8.849 0.152 0.017
#4 8.857 0.160 0.008
#5 8.864 0.167 0.007
#6 8.868 0.171 0.004
#7 8.870 0.173 0.002
#8 8.871 0.174 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.697 8.871 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.9900 +1.0764 -0.1035 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 32.5 37.9 233.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 47 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 53.3 134.9 149.8 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 10.468
#1 13.821 3.353 3.353
#2 14.237 3.768 0.415
#3 14.293 3.825 0.057
#4 14.358 3.890 0.065
#5 14.362 3.893 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.468 14.362 3.893
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0084 -2.3538 +5.0641 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.2 134.2 150.5 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 48 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 311.9 127.2 22.2 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 8.616
#1 9.984 1.368 1.368
#2 10.269 1.653 0.285
#3 10.298 1.682 0.029
#4 10.303 1.687 0.005
#5 10.310 1.694 0.007
#6 10.313 1.697 0.003
#7 10.313 1.697 0.000
#8 10.317 1.701 0.004
#9 10.318 1.702 0.001
#10 10.318 1.702 0.000
#11 10.319 1.703 0.001
#12 10.319 1.703 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.616 10.319 1.703
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7650 +2.9470 -0.2442 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 308.2 128.1 20.4 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 49 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 41.6 39.0 220.4 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 9.485
#1 9.825 0.339 0.339
#2 9.973 0.488 0.148
#3 9.997 0.512 0.024
#4 10.075 0.589 0.077
#5 10.079 0.593 0.004
#6 10.081 0.595 0.002
#7 10.090 0.604 0.009
#8 10.092 0.607 0.002
#9 10.092 0.607 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.485 10.092 0.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.5227 +1.7646 -0.8185 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 45.0 39.4 216.6 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 119.8 105.6 2.8 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 9.782
#1 19.170 9.388 9.388
#2 19.614 9.831 0.443
#3 19.687 9.904 0.073
#4 19.729 9.946 0.042
#5 19.787 10.005 0.058
#6 19.792 10.009 0.004
#7 19.793 10.010 0.001
#8 19.793 10.010 0.000
#9 19.793 10.011 0.000
#10 19.794 10.011 0.001
#11 19.794 10.012 0.000
#12 19.794 10.012 0.000
#13 19.794 10.012 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.782 19.794 10.012
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.8111 +4.1453 +2.3691 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.3 107.9 6.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 51 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 299.4 104.5 5.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
8.374 14.448 6.074
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7794 +3.9852 +2.0389 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.5 105.3 8.1 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 52 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 70.1 71.0 180.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 23 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.830 25.968 16.138
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7568 -5.9375 +7.7820 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.1 74.4 188.8 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 53 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 27.4 148.0 112.9 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
8.015 10.169 2.154
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8838 +3.5246 +1.7829 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 29.9 151.1 117.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 54 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 37.3 45.5 219.8 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
9.366 10.210 0.844
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1237 -2.4951 -0.4386 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 34.0 46.0 221.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 55 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 44.9 78.8 186.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 22 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.928 16.201 6.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.0209 +5.4700 -3.6973 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 50.0 82.6 180.6 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 51 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 299.4 104.5 5.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 8.374
#1 10.977 2.603 2.603
#2 12.212 3.838 1.235
#3 12.426 4.051 0.214
#4 13.041 4.667 0.616
#5 13.733 5.359 0.692
#6 14.386 6.012 0.653
#7 14.423 6.049 0.037
#8 14.444 6.070 0.020
#9 14.447 6.073 0.004
#10 14.448 6.074 0.001
#11 14.448 6.074 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.374 14.448 6.074
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7794 +3.9852 +2.0389 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.5 105.3 8.1 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 52 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 70.1 71.0 180.9 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 9.830
#1 10.394 0.564 0.564
#2 11.172 1.342 0.778
#3 11.172 1.342 0.000
#4 14.989 5.159 3.817
#5 15.996 6.166 1.007
#6 20.452 10.623 4.456
#7 24.009 14.179 3.556
#8 25.690 15.860 1.682
#9 25.798 15.968 0.108
#10 25.851 16.021 0.052
#11 25.932 16.102 0.081
#12 25.943 16.113 0.012
#13 25.952 16.122 0.008
#14 25.955 16.125 0.003
#15 25.966 16.136 0.011
#16 25.966 16.136 0.000
#17 25.967 16.137 0.001
#18 25.968 16.138 0.001
#19 25.968 16.138 0.000
#20 25.968 16.138 0.000
#21 25.968 16.138 0.000
#22 25.968 16.138 0.000
#23 25.968 16.138 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 23 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.830 25.968 16.138
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7568 -5.9375 +7.7820 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.1 74.4 188.8 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 53 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 27.4 148.0 112.9 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 8.015
#1 8.363 0.348 0.348
#2 9.266 1.251 0.902
#3 9.778 1.763 0.512
#4 10.081 2.066 0.303
#5 10.163 2.148 0.082
#6 10.166 2.151 0.003
#7 10.167 2.152 0.001
#8 10.167 2.153 0.000
#9 10.168 2.153 0.000
#10 10.168 2.153 0.000
#11 10.168 2.153 0.000
#12 10.168 2.154 0.000
#13 10.168 2.154 0.000
#14 10.168 2.154 0.000
#15 10.169 2.154 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.015 10.169 2.154
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8838 +3.5246 +1.7829 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 29.9 151.1 117.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 54 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 37.3 45.5 219.8 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 9.366
#1 10.113 0.747 0.747
#2 10.210 0.844 0.097
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.366 10.210 0.844
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1237 -2.4951 -0.4386 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 34.0 46.0 221.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 55 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 44.9 78.8 186.1 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 9.928
#1 14.871 4.943 4.943
#2 15.670 5.742 0.798
#3 15.776 5.848 0.106
#4 16.099 6.171 0.323
#5 16.153 6.225 0.054
#6 16.171 6.243 0.018
#7 16.175 6.247 0.004
#8 16.184 6.256 0.009
#9 16.184 6.256 0.000
#10 16.185 6.257 0.001
#11 16.191 6.263 0.006
#12 16.198 6.270 0.007
#13 16.199 6.271 0.001
#14 16.199 6.271 0.000
#15 16.200 6.272 0.001
#16 16.200 6.272 0.000
#17 16.200 6.272 0.000
#18 16.201 6.273 0.000
#19 16.201 6.273 0.000
#20 16.201 6.273 0.000
#21 16.201 6.273 0.000
#22 16.201 6.273 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 22 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.928 16.201 6.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.0209 +5.4700 -3.6973 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 50.0 82.6 180.6 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 56 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.9 30.7 218.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
8.785 9.261 0.477
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9467 -0.8301 +1.1686 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.1 32.3 219.8 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 57 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 308.2 108.7 9.6 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
8.038 9.480 1.441
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7050 +2.3975 +3.0484 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 306.2 108.7 12.7 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 58 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 329.1 47.4 308.0 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
8.551 22.353 13.802
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.9208 +4.9628 -2.0637 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 59 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 297.0 77.6 345.5 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
7.682 9.639 1.957
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4705 -3.2884 +1.4335 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.0 79.3 346.0 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 60 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 309.2 52.6 334.3 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
8.159 22.353 14.193
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +12.1030 +1.3584 -5.9203 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 318.9 FRAC -0.01 -0.01 -0.00 BFAC 0.00
REFINING SET # 56 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.9 30.7 218.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 8.785
#1 9.002 0.218 0.218
#2 9.062 0.277 0.060
#3 9.078 0.293 0.016
#4 9.180 0.395 0.102
#5 9.226 0.442 0.047
#6 9.229 0.444 0.002
#7 9.234 0.449 0.005
#8 9.252 0.467 0.018
#9 9.261 0.477 0.010
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.785 9.261 0.477
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9467 -0.8301 +1.1686 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.1 32.3 219.8 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 57 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 308.2 108.7 9.6 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 8.038
#1 8.736 0.697 0.697
#2 9.113 1.075 0.378
#3 9.275 1.237 0.162
#4 9.435 1.397 0.160
#5 9.466 1.427 0.030
#6 9.478 1.440 0.013
#7 9.479 1.440 0.000
#8 9.479 1.440 0.000
#9 9.479 1.441 0.001
#10 9.480 1.441 0.000
#11 9.480 1.441 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.038 9.480 1.441
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7050 +2.3975 +3.0484 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 306.2 108.7 12.7 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 58 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 329.1 47.4 308.0 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 8.551
#1 16.312 7.761 7.761
#2 21.551 12.999 5.239
#3 22.185 13.634 0.634
#4 22.233 13.682 0.048
#5 22.235 13.684 0.002
#6 22.314 13.763 0.079
#7 22.314 13.763 0.000
#8 22.350 13.799 0.036
#9 22.353 13.802 0.003
#10 22.353 13.802 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.551 22.353 13.802
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.9208 +4.9628 -2.0637 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 59 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 297.0 77.6 345.5 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 7.682
#1 8.989 1.307 1.307
#2 8.989 1.307 0.000
#3 9.542 1.861 0.553
#4 9.607 1.926 0.065
#5 9.618 1.937 0.011
#6 9.637 1.956 0.019
#7 9.639 1.957 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.682 9.639 1.957
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4705 -3.2884 +1.4335 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.0 79.3 346.0 FRAC 0.00 0.01 -0.00 BFAC 0.00
REFINING SET # 60 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 309.2 52.6 334.3 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 8.159
#1 16.785 8.626 8.626
#2 19.957 11.797 3.171
#3 21.102 12.943 1.146
#4 21.761 13.602 0.659
#5 22.004 13.844 0.243
#6 22.286 14.127 0.283
#7 22.339 14.179 0.052
#8 22.345 14.186 0.007
#9 22.348 14.189 0.003
#10 22.350 14.191 0.002
#11 22.352 14.193 0.002
#12 22.353 14.193 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.159 22.353 14.193
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +12.1030 +1.3584 -5.9203 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.6 46.0 318.9 FRAC -0.01 -0.01 -0.00 BFAC 0.00
REFINING SET # 61 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 25.3 44.2 230.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
8.162 10.375 2.213
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.1055 +4.2988 -0.8872 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 33.2 45.2 222.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 62 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 161.2 28.5 280.6 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
6.884 8.720 1.836
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7300 -3.1431 +1.5770 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.3 31.8 282.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 63 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 230.5 125.8 157.4 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
7.120 15.880 8.760
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.0777 +3.2386 -2.2306 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 227.0 133.5 149.4 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 64 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 131.8 140.0 36.1 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
7.045 11.882 4.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.1853 -0.9224 +2.5129 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.9 132.5 33.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 65 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 154.1 26.9 291.7 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
5.832 8.718 2.887
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.3314 -5.0114 -1.4537 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.3 31.8 282.7 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 61 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 25.3 44.2 230.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 8.162
#1 8.935 0.772 0.772
#2 9.064 0.902 0.129
#3 9.103 0.941 0.039
#4 9.103 0.941 0.000
#5 9.245 1.082 0.142
#6 9.245 1.082 0.000
#7 9.697 1.534 0.452
#8 9.934 1.772 0.237
#9 10.116 1.953 0.182
#10 10.200 2.038 0.084
#11 10.288 2.125 0.088
#12 10.374 2.212 0.087
#13 10.375 2.213 0.001
#14 10.375 2.213 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.162 10.375 2.213
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.1055 +4.2988 -0.8872 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 33.2 45.2 222.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 62 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 161.2 28.5 280.6 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 6.884
#1 8.431 1.547 1.547
#2 8.646 1.762 0.215
#3 8.674 1.790 0.027
#4 8.695 1.811 0.021
#5 8.704 1.820 0.010
#6 8.712 1.828 0.007
#7 8.718 1.833 0.006
#8 8.719 1.835 0.001
#9 8.719 1.835 0.000
#10 8.719 1.835 0.000
#11 8.720 1.836 0.000
#12 8.720 1.836 0.000
#13 8.720 1.836 0.000
#14 8.720 1.836 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.884 8.720 1.836
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7300 -3.1431 +1.5770 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.3 31.8 282.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 63 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 230.5 125.8 157.4 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 7.120
#1 13.942 6.822 6.822
#2 15.373 8.254 1.432
#3 15.622 8.502 0.248
#4 15.880 8.760 0.258
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.120 15.880 8.760
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.0777 +3.2386 -2.2306 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 227.0 133.5 149.4 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 64 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 131.8 140.0 36.1 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 7.045
#1 11.104 4.060 4.060
#2 11.303 4.258 0.198
#3 11.653 4.608 0.350
#4 11.742 4.697 0.089
#5 11.826 4.781 0.084
#6 11.851 4.807 0.025
#7 11.882 4.837 0.030
#8 11.882 4.837 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.045 11.882 4.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.1853 -0.9224 +2.5129 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 129.9 132.5 33.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 65 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 154.1 26.9 291.7 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 5.832
#1 6.918 1.086 1.086
#2 7.460 1.628 0.541
#3 8.010 2.178 0.550
#4 8.010 2.178 0.000
#5 8.513 2.681 0.504
#6 8.586 2.754 0.073
#7 8.715 2.883 0.129
#8 8.718 2.886 0.003
#9 8.718 2.887 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.832 8.718 2.887
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.3314 -5.0114 -1.4537 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.3 31.8 282.7 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 66 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.4 105.9 16.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
6.536 19.674 13.138
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4574 -2.3677 -11.1414 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.9 110.6 5.8 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 67 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.5 129.6 30.6 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
6.269 11.883 5.615
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.1385 -4.2969 -1.8410 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.0 132.4 33.9 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 68 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 165.6 35.6 277.8 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
5.542 8.709 3.167
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.3453 +3.2546 -1.3041 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.4 31.8 282.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 69 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.1 124.1 152.7 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
5.738 16.152 10.414
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.4766 +4.0083 +3.7581 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 227.9 132.6 150.5 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 70 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 315.2 56.6 320.3 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
5.779 22.352 16.573
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1716 +8.5381 +1.9166 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 46.0 319.2 FRAC 0.01 0.00 0.01 BFAC 0.00
REFINING SET # 66 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.4 105.9 16.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 6.536
#1 17.462 10.926 10.926
#2 18.047 11.511 0.585
#3 19.186 12.650 1.139
#4 19.642 13.106 0.456
#5 19.661 13.125 0.018
#6 19.661 13.125 0.001
#7 19.673 13.138 0.012
#8 19.674 13.138 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.536 19.674 13.138
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4574 -2.3677 -11.1414 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.9 110.6 5.8 FRAC -0.00 -0.01 -0.01 BFAC 0.00
REFINING SET # 67 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 123.5 129.6 30.6 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 6.269
#1 11.215 4.947 4.947
#2 11.294 5.025 0.079
#3 11.592 5.323 0.298
#4 11.651 5.382 0.059
#5 11.677 5.408 0.026
#6 11.725 5.457 0.048
#7 11.771 5.502 0.046
#8 11.837 5.568 0.065
#9 11.837 5.568 0.000
#10 11.854 5.585 0.017
#11 11.878 5.610 0.025
#12 11.881 5.612 0.003
#13 11.882 5.614 0.001
#14 11.883 5.615 0.001
#15 11.883 5.615 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.269 11.883 5.615
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.1385 -4.2969 -1.8410 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 130.0 132.4 33.9 FRAC -0.00 -0.01 0.00 BFAC 0.00
REFINING SET # 68 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 165.6 35.6 277.8 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 5.542
#1 8.023 2.481 2.481
#2 8.230 2.688 0.207
#3 8.695 3.154 0.466
#4 8.709 3.167 0.014
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.542 8.709 3.167
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.3453 +3.2546 -1.3041 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 160.4 31.8 282.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 69 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 232.1 124.1 152.7 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 5.738
#1 9.883 4.145 4.145
#2 10.213 4.475 0.330
#3 13.737 7.999 3.524
#4 15.606 9.868 1.869
#5 16.145 10.407 0.539
#6 16.149 10.410 0.004
#7 16.149 10.410 0.000
#8 16.152 10.414 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.738 16.152 10.414
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.4766 +4.0083 +3.7581 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 227.9 132.6 150.5 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 70 OF 70
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 315.2 56.6 320.3 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 5.779
#1 20.152 14.373 14.373
#2 21.832 16.053 1.680
#3 22.202 16.423 0.370
#4 22.298 16.519 0.096
#5 22.341 16.561 0.042
#6 22.349 16.570 0.008
#7 22.349 16.570 0.000
#8 22.351 16.572 0.002
#9 22.352 16.573 0.001
#10 22.352 16.573 0.000
#11 22.352 16.573 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.779 22.352 16.573
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.1716 +8.5381 +1.9166 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 46.0 319.2 FRAC 0.01 0.00 0.01 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 $$
1 26.09 20.15 57.38 58.33
2 25.97 9.53 57.34 59.47
3 25.97 23.80 57.34 57.69
4 25.97 18.92 57.34 58.23
5 22.35 20.91 57.47 57.66
6 22.35 17.17 57.50 58.06
7 22.35 8.45 57.47 58.79
8 22.35 8.00 57.47 57.98
9 22.35 5.92 57.51 59.24
10 22.35 16.79 57.47 58.09
11 19.79 9.61 57.46 58.08
12 19.79 13.68 57.46 58.68
13 19.78 12.20 57.45 58.48
14 19.68 19.51 57.98 57.84
15 19.67 6.50 57.96 59.60
16 19.67 14.32 57.95 59.10
17 19.34 15.17 58.09 58.57
18 18.84 14.22 58.35 58.69
19 18.13 11.09 58.07 58.26
20 18.13 15.04 58.07 58.03
21 18.13 15.38 58.08 58.84
22 17.05 16.32 57.65 58.44
23 17.05 13.14 57.68 57.51
24 16.99 11.88 58.01 58.96
25 16.99 13.63 58.01 58.44
26 16.20 9.64 58.70 59.08
27 16.15 14.06 57.64 57.60
28 16.15 5.70 57.70 57.98
29 16.14 10.10 57.62 58.11
30 16.13 12.61 57.60 58.06
31 16.05 14.64 58.14 58.60
32 16.05 15.31 58.13 58.03
33 15.99 13.33 57.42 57.87
34 15.88 6.92 57.85 57.99
35 15.22 14.82 59.03 59.05
36 14.45 14.32 57.98 58.37
37 14.45 8.57 57.97 58.13
38 14.36 13.44 58.16 58.90
39 14.36 10.26 58.17 58.68
40 14.12 11.59 58.25 58.13
41 14.12 13.66 58.16 58.11
42 14.07 9.64 57.98 58.31
43 14.07 9.15 57.98 58.47
44 14.07 9.39 57.98 58.30
45 13.90 13.79 58.30 58.30
46 13.85 8.74 58.25 58.54
47 13.82 13.72 58.21 58.15
48 13.61 10.04 58.24 58.80
49 13.30 12.01 57.72 57.81
50 13.26 10.01 57.70 58.19
51 13.23 12.72 57.75 57.77
52 13.13 11.81 58.09 58.67
53 12.37 11.63 58.48 58.51
54 11.89 11.18 58.02 58.13
55 11.88 5.85 58.03 59.40
56 11.88 6.64 58.04 58.37
57 10.63 10.04 57.85 58.24
58 10.61 9.82 58.33 58.52
59 10.38 8.20 58.48 59.09
60 10.32 8.74 58.74 58.65
61 10.21 9.30 58.46 58.52
62 10.17 8.08 58.53 58.71
63 10.09 9.39 58.02 58.25
64 9.64 7.39 59.00 58.51
65 9.48 7.62 58.26 58.12
66 9.26 8.96 59.32 59.71
67 8.87 8.62 57.86 57.93
68 8.72 6.69 58.93 58.78
69 8.72 5.58 58.91 58.56
70 8.71 5.37 58.88 58.69
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 70 solutions
0% 100%
|======| DONE
No Template Solution for comparison
40 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 23.8 57.7 5.5 26.0 57.3 NO 1 P 1
2 2 20.9 57.7 5.2 22.4 57.5 YES P 1
3 1 20.2 58.3 5.1 26.1 57.4 YES P 1
4 --- 19.5 57.8 5.0 19.7 58.0 NO 11 P 1
5 --- 18.9 58.2 4.9 26.0 57.3 NO 1 P 1
6 --- 17.2 58.1 4.7 22.4 57.5 NO 5 P 1
7 --- 16.8 58.1 4.7 22.3 57.5 NO 6 P 1
8 5 16.3 58.4 4.6 17.1 57.7 YES P 1
9 --- 15.3 58.0 4.5 16.0 58.1 NO 31 P 1
10 --- 15.4 58.8 4.5 18.1 58.1 NO 19 P 1
11 --- 15.0 58.0 4.5 18.1 58.1 NO 19 P 1
12 10 14.3 58.4 4.4 14.5 58.0 YES P 1
13 --- 15.2 58.6 4.5 19.3 58.1 NO 16 P 1
14 --- 13.7 58.1 4.3 13.8 58.2 NO 46 P 1
15 7 14.1 57.6 4.3 16.2 57.6 YES P 1
16 8 14.6 58.6 4.4 16.0 58.1 YES P 1
17 9 14.8 59.1 4.4 15.2 59.0 YES P 1
18 --- 13.1 57.5 4.2 17.1 57.7 NO 22 P 1
19 --- 13.7 58.7 4.3 19.8 57.5 NO 11 P 1
20 15 13.8 58.3 4.3 13.9 58.3 YES P 1
21 --- 14.3 59.1 4.4 19.7 58.0 NO 11 P 1
22 --- 14.2 58.7 4.4 18.8 58.3 NO 16 P 1
23 13 13.7 58.1 4.3 14.1 58.2 YES P 1
24 11 13.4 58.9 4.3 14.4 58.2 YES P 1
25 --- 12.7 57.8 4.2 13.2 57.7 NO 49 P 1
26 --- 13.6 58.4 4.3 17.0 58.0 NO 22 P 1
27 --- 13.3 57.9 4.3 16.0 57.4 NO 27 P 1
28 16 12.0 57.8 4.1 13.3 57.7 YES P 1
29 --- 12.6 58.1 4.2 16.1 57.6 NO 27 P 1
30 --- 12.2 58.5 4.1 19.8 57.5 NO 11 P 1
31 12 11.6 58.1 4.0 14.1 58.2 YES P 1
32 19 11.2 58.1 4.0 11.9 58.0 YES P 1
33 18 11.6 58.5 4.1 12.4 58.5 YES P 1
34 4 11.1 58.3 4.0 18.1 58.1 YES P 1
35 17 11.8 58.7 4.1 13.1 58.1 YES P 1
36 --- 11.9 59.0 4.1 17.0 58.0 NO 22 P 1
37 --- 10.0 58.2 3.9 13.3 57.7 NO 49 P 1
38 --- 9.2 58.5 3.8 14.1 58.0 NO 42 P 1
39 20 10.0 58.2 3.9 10.6 57.8 YES P 1
40 --- 9.4 58.3 3.8 14.1 58.0 NO 42 P 1
41 --- 10.0 58.8 3.9 13.6 58.2 NO 45 P 1
42 --- 10.1 58.1 3.9 16.1 57.6 NO 27 P 1
43 --- 8.7 58.5 3.7 13.8 58.3 NO 40 P 1
44 21 9.8 58.5 3.8 10.6 58.3 YES P 1
45 14 9.6 58.3 3.8 14.1 58.0 YES P 1
46 29 8.6 57.9 3.7 8.9 57.9 YES P 1
47 --- 10.3 58.7 3.9 14.4 58.2 NO 38 P 1
48 23 8.7 58.7 3.7 10.3 58.7 YES P 1
49 25 9.4 58.3 3.8 10.1 58.0 YES P 1
50 3 9.6 58.1 3.8 19.8 57.5 YES P 1
51 --- 8.6 58.1 3.7 14.4 58.0 NO 36 P 1
52 --- 9.5 59.5 3.8 26.0 57.3 NO 1 P 1
53 24 8.1 58.7 3.6 10.2 58.5 YES P 1
54 --- 9.3 58.5 3.8 10.2 58.5 NO 59 P 1
55 6 9.6 59.1 3.8 16.2 58.7 YES P 1
56 28 9.0 59.7 3.7 9.3 59.3 YES P 1
57 27 7.6 58.1 3.6 9.5 58.3 YES P 1
58 --- 8.4 58.8 3.7 22.4 57.5 NO 6 P 1
59 26 7.4 58.5 3.5 9.6 59.0 YES P 1
60 --- 8.0 58.0 3.6 22.4 57.5 NO 6 P 1
61 22 8.2 59.1 3.6 10.4 58.5 YES P 1
62 30 6.7 58.8 3.5 8.7 58.9 YES P 1
63 --- 6.9 58.0 3.5 15.9 57.8 NO 27 P 1
64 --- 6.6 58.4 3.5 11.9 58.0 NO 54 P 1
65 --- 5.6 58.6 3.3 8.7 58.9 NO 68 P 1
66 --- 6.5 59.6 3.4 19.7 58.0 NO 11 P 1
67 --- 5.9 59.4 3.4 11.9 58.0 NO 54 P 1
68 --- 5.4 58.7 3.3 8.7 58.9 NO 68 P 1
69 --- 5.7 58.0 3.3 16.2 57.7 NO 27 P 1
70 --- 5.9 59.2 3.4 22.4 57.5 NO 6 P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
3 1 20.2 58.3 5.1 26.1 57.4 YES P 1
52 --- 9.5 59.5 3.8 26.0 57.3 NO 1 P 1
1 --- 23.8 57.7 5.5 26.0 57.3 NO 1 P 1
5 --- 18.9 58.2 4.9 26.0 57.3 NO 1 P 1
2 2 20.9 57.7 5.2 22.4 57.5 YES P 1
6 --- 17.2 58.1 4.7 22.4 57.5 NO 5 P 1
58 --- 8.4 58.8 3.7 22.4 57.5 NO 6 P 1
60 --- 8.0 58.0 3.6 22.4 57.5 NO 6 P 1
70 --- 5.9 59.2 3.4 22.4 57.5 NO 6 P 1
7 --- 16.8 58.1 4.7 22.3 57.5 NO 6 P 1
50 3 9.6 58.1 3.8 19.8 57.5 YES P 1
19 --- 13.7 58.7 4.3 19.8 57.5 NO 11 P 1
30 --- 12.2 58.5 4.1 19.8 57.5 NO 11 P 1
4 --- 19.5 57.8 5.0 19.7 58.0 NO 11 P 1
66 --- 6.5 59.6 3.4 19.7 58.0 NO 11 P 1
21 --- 14.3 59.1 4.4 19.7 58.0 NO 11 P 1
13 --- 15.2 58.6 4.5 19.3 58.1 NO 16 P 1
22 --- 14.2 58.7 4.4 18.8 58.3 NO 16 P 1
34 4 11.1 58.3 4.0 18.1 58.1 YES P 1
11 --- 15.0 58.0 4.5 18.1 58.1 NO 19 P 1
10 --- 15.4 58.8 4.5 18.1 58.1 NO 19 P 1
8 5 16.3 58.4 4.6 17.1 57.7 YES P 1
18 --- 13.1 57.5 4.2 17.1 57.7 NO 22 P 1
36 --- 11.9 59.0 4.1 17.0 58.0 NO 22 P 1
26 --- 13.6 58.4 4.3 17.0 58.0 NO 22 P 1
55 6 9.6 59.1 3.8 16.2 58.7 YES P 1
15 7 14.1 57.6 4.3 16.2 57.6 YES P 1
69 --- 5.7 58.0 3.3 16.2 57.7 NO 27 P 1
42 --- 10.1 58.1 3.9 16.1 57.6 NO 27 P 1
29 --- 12.6 58.1 4.2 16.1 57.6 NO 27 P 1
16 8 14.6 58.6 4.4 16.0 58.1 YES P 1
9 --- 15.3 58.0 4.5 16.0 58.1 NO 31 P 1
27 --- 13.3 57.9 4.3 16.0 57.4 NO 27 P 1
63 --- 6.9 58.0 3.5 15.9 57.8 NO 27 P 1
17 9 14.8 59.1 4.4 15.2 59.0 YES P 1
12 10 14.3 58.4 4.4 14.5 58.0 YES P 1
51 --- 8.6 58.1 3.7 14.4 58.0 NO 36 P 1
24 11 13.4 58.9 4.3 14.4 58.2 YES P 1
47 --- 10.3 58.7 3.9 14.4 58.2 NO 38 P 1
31 12 11.6 58.1 4.0 14.1 58.2 YES P 1
23 13 13.7 58.1 4.3 14.1 58.2 YES P 1
45 14 9.6 58.3 3.8 14.1 58.0 YES P 1
38 --- 9.2 58.5 3.8 14.1 58.0 NO 42 P 1
40 --- 9.4 58.3 3.8 14.1 58.0 NO 42 P 1
20 15 13.8 58.3 4.3 13.9 58.3 YES P 1
43 --- 8.7 58.5 3.7 13.8 58.3 NO 40 P 1
14 --- 13.7 58.1 4.3 13.8 58.2 NO 46 P 1
41 --- 10.0 58.8 3.9 13.6 58.2 NO 45 P 1
28 16 12.0 57.8 4.1 13.3 57.7 YES P 1
37 --- 10.0 58.2 3.9 13.3 57.7 NO 49 P 1
25 --- 12.7 57.8 4.2 13.2 57.7 NO 49 P 1
35 17 11.8 58.7 4.1 13.1 58.1 YES P 1
33 18 11.6 58.5 4.1 12.4 58.5 YES P 1
32 19 11.2 58.1 4.0 11.9 58.0 YES P 1
67 --- 5.9 59.4 3.4 11.9 58.0 NO 54 P 1
64 --- 6.6 58.4 3.5 11.9 58.0 NO 54 P 1
39 20 10.0 58.2 3.9 10.6 57.8 YES P 1
44 21 9.8 58.5 3.8 10.6 58.3 YES P 1
61 22 8.2 59.1 3.6 10.4 58.5 YES P 1
48 23 8.7 58.7 3.7 10.3 58.7 YES P 1
54 --- 9.3 58.5 3.8 10.2 58.5 NO 59 P 1
53 24 8.1 58.7 3.6 10.2 58.5 YES P 1
49 25 9.4 58.3 3.8 10.1 58.0 YES P 1
59 26 7.4 58.5 3.5 9.6 59.0 YES P 1
57 27 7.6 58.1 3.6 9.5 58.3 YES P 1
56 28 9.0 59.7 3.7 9.3 59.3 YES P 1
46 29 8.6 57.9 3.7 8.9 57.9 YES P 1
62 30 6.7 58.8 3.5 8.7 58.9 YES P 1
65 --- 5.6 58.6 3.3 8.7 58.9 NO 68 P 1
68 --- 5.4 58.7 3.3 8.7 58.9 NO 68 P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (70 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 26.0914
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 = 30
Number of solutions stored (deleted) after purge = 30 (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 61.3 72.7 190.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS 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
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 7 mins 49.35 secs ( 469.35 secs)
Finished: Sun Aug 25 21:58:34 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current and best solution not at same resolution
Current LLG: 26.1 (1.35)
Best LLG so far : 25.5 (1.55)
CPU Time: 0 days 0 hrs 7 mins 49.36 secs ( 469.36 secs)
Finished: Sun Aug 25 21:58:34 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_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.29188
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 160 150 144
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 (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
----------
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 12 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|==| DONE
REFINING SET # 1 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
26.074 26.091 0.018
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1578 +0.0862 -0.1134 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.3 72.6 190.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 1 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 26.074
#1 26.083 0.009 0.009
#2 26.086 0.013 0.004
#3 26.086 0.013 0.000
#4 26.089 0.016 0.003
#5 26.090 0.016 0.001
#6 26.091 0.018 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.074 26.091 0.018
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1578 +0.0862 -0.1134 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.3 72.6 190.3 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 2 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
22.332 22.352 0.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0604 -0.2191 +0.0999 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.1 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 22.332
#1 22.339 0.007 0.007
#2 22.344 0.012 0.004
#3 22.346 0.014 0.002
#4 22.350 0.017 0.004
#5 22.352 0.020 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
22.332 22.352 0.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0604 -0.2191 +0.0999 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.5 46.1 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 3 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
19.588 19.666 0.078
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.8846 +0.1896 +0.0545 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 110.3 5.5 FRAC 0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 3 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 19.588
#1 19.663 0.075 0.075
#2 19.664 0.075 0.000
#3 19.665 0.076 0.001
#4 19.666 0.078 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
19.588 19.666 0.078
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.8846 +0.1896 +0.0545 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 110.3 5.5 FRAC 0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 4 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
17.020 17.021 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0097 +0.0222 +0.0003 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 4 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 17.020
#1 17.021 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
17.020 17.021 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0097 +0.0222 +0.0003 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 5 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
18.109 18.130 0.021
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3979 -0.0119 +0.0940 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 5 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 18.109
#1 18.124 0.015 0.015
#2 18.126 0.017 0.002
#3 18.129 0.020 0.003
#4 18.130 0.021 0.001
#5 18.130 0.021 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
18.109 18.130 0.021
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3979 -0.0119 +0.0940 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.6 30.0 225.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 6 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
16.126 16.127 0.001
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0788 +0.0012 +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 228.1 133.3 150.1 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 6 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 16.126
#1 16.127 0.001 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
16.126 16.127 0.001
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0788 +0.0012 +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 228.1 133.3 150.1 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 7 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
15.586 16.201 0.614
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7378 +1.2466 -0.9163 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 50.0 82.6 180.6 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 15.586
#1 15.657 0.070 0.070
#2 15.657 0.070 0.000
#3 15.775 0.189 0.119
#4 15.833 0.247 0.058
#5 16.091 0.505 0.258
#6 16.181 0.595 0.090
#7 16.199 0.613 0.018
#8 16.199 0.613 0.000
#9 16.200 0.614 0.001
#10 16.201 0.614 0.000
#11 16.201 0.614 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
15.586 16.201 0.614
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7378 +1.2466 -0.9163 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 50.0 82.6 180.6 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 8 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
15.843 15.843 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0204 +0.0078 +0.0019 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 8 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 15.843
#1 15.843 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
15.843 15.843 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0204 +0.0078 +0.0019 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 9 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
13.783 13.814 0.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4682 -0.0629 +0.1979 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.6 44.7 320.6 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 9 OF 12
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.783
#1 13.792 0.008 0.008
#2 13.814 0.031 0.022
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.783 13.814 0.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4682 -0.0629 +0.1979 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.6 44.7 320.6 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 10 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
14.438 14.448 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2371 +0.0234 +0.0212 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.4 105.2 7.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 10 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 14.438
#1 14.448 0.009 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.438 14.448 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2371 +0.0234 +0.0212 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.4 105.2 7.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
13.850 13.938 0.088
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0460 +0.1660 -0.3783 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.9 137.8 138.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 13.850
#1 13.900 0.050 0.050
#2 13.925 0.075 0.025
#3 13.938 0.088 0.012
#4 13.938 0.088 0.000
#5 13.938 0.088 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
13.850 13.938 0.088
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0460 +0.1660 -0.3783 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.9 137.8 138.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 12 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
14.335 14.342 0.007
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0960 +0.0150 +0.0450 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.4 135.3 149.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 12 OF 12
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 14.335
#1 14.342 0.007 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
14.335 14.342 0.007
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0960 +0.0150 +0.0450 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.4 135.3 149.3 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 $$
1 26.09 25.87 57.38 57.44
2 22.35 22.45 57.49 57.46
3 19.67 19.54 57.94 58.09
4 18.13 17.92 58.07 58.13
5 17.02 17.01 57.76 57.78
6 16.20 15.88 58.70 59.13
7 16.13 15.97 57.65 57.65
8 15.84 16.01 58.41 58.38
9 14.45 14.14 58.01 58.01
10 14.34 14.66 58.53 58.56
11 13.94 13.52 58.22 58.23
12 13.81 13.80 58.19 58.22
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 12 solutions
0% 100%
|==| DONE
No Template Solution for comparison
No duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 1 25.9 57.4 5.1 26.1 57.4 YES P 1
2 2 22.4 57.5 4.9 22.4 57.5 YES P 1
3 3 19.5 58.1 4.7 19.7 57.9 YES P 1
4 5 17.0 57.8 4.4 17.0 57.8 YES P 1
5 4 17.9 58.1 4.5 18.1 58.1 YES P 1
6 7 16.0 57.7 4.3 16.1 57.6 YES P 1
7 6 15.9 59.1 4.5 16.2 58.7 YES P 1
8 8 16.0 58.4 4.6 15.8 58.4 YES P 1
9 12 13.8 58.2 4.2 13.8 58.2 YES P 1
10 9 14.1 58.0 4.2 14.4 58.0 YES P 1
11 11 13.5 58.2 4.3 13.9 58.2 YES P 1
12 10 14.7 58.6 4.3 14.3 58.5 YES P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 1 25.9 57.4 5.1 26.1 57.4 YES P 1
2 2 22.4 57.5 4.9 22.4 57.5 YES P 1
3 3 19.5 58.1 4.7 19.7 57.9 YES P 1
5 4 17.9 58.1 4.5 18.1 58.1 YES P 1
4 5 17.0 57.8 4.4 17.0 57.8 YES P 1
7 6 15.9 59.1 4.5 16.2 58.7 YES P 1
6 7 16.0 57.7 4.3 16.1 57.6 YES P 1
8 8 16.0 58.4 4.6 15.8 58.4 YES P 1
10 9 14.1 58.0 4.2 14.4 58.0 YES P 1
12 10 14.7 58.6 4.3 14.3 58.5 YES P 1
11 11 13.5 58.2 4.3 13.9 58.2 YES P 1
9 12 13.8 58.2 4.2 13.8 58.2 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
------------
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 61.3 72.6 190.3 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS 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
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 8 mins 40.87 secs ( 520.87 secs)
Finished: Sun Aug 25 21:58:39 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current is not Best Solution
Current LLG: 26.1 (1.35)
Best LLG so far : 26.1 (1.35)
Best Search Component so far: autoMR
CPU Time: 0 days 0 hrs 8 mins 40.88 secs ( 520.88 secs)
Finished: Sun Aug 25 21:58:39 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
End of permutations
CPU Time: 0 days 0 hrs 8 mins 40.89 secs ( 520.89 secs)
Finished: Sun Aug 25 21:58:39 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 = 1.55
CPU Time: 0 days 0 hrs 8 mins 40.89 secs ( 520.89 secs)
Finished: Sun Aug 25 21:58:39 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 40.89 secs ( 520.89 secs)
Finished: Sun Aug 25 21:58:39 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
Integration Sphere
The integration sphere is: 14.3701
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 1.5483
Unit Cell: 31.58 30.15 29.13 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: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 72 64 64
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 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00134896
Sigma of Scores: 6.34887
Highest Score: 31.2625
Highest Z-score: 4.92389
Lowest Score: -24.9583
Lowest Z-score: -3.93136
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.2625 scaled to 100.
Mean 0.00134896 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 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 132.9 42.4 319.5 100.0 4.92
2 135.5 47.6 324.3 96.8 4.77
3 138.0 42.0 320.9 96.5 4.75
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.811665
3 96.497285
$$
Top 101 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 12
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.89171 (7.83)
Highest Score (Z-score): 39.6419 (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 38 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 117.8 109.8 11.8 +39.64 4.57 0.0 3 76.4/ 76.4
2 15 243.5 67.4 188.0 +39.07 4.49 179.1 3 80.9/ 80.9
3 17 59.5 99.1 167.0 +38.73 4.45 172.1 3 79.7/ 79.7
#SITES = 38: 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 $$
1 39.641860 3
2 39.073361 3
3 38.727691 3
4 38.527641 4
5 37.744385 6
6 37.628016 2
7 37.197828 2
8 37.160336 2
9 36.951699 2
10 36.270274 2
11 36.181372 1
12 35.951912 10
13 35.856313 2
14 35.672229 2
15 35.632960 2
16 34.533446 2
17 34.269498 1
18 34.041831 2
19 33.904924 1
20 33.839977 2
21 33.724527 4
22 33.623047 1
23 33.046353 3
24 32.966972 1
25 32.899182 1
26 32.879948 3
27 32.850990 1
28 32.693363 2
29 32.465390 1
30 32.362721 3
31 32.357315 1
32 32.331569 2
33 31.642578 1
34 31.357305 1
35 31.347877 1
36 30.943188 1
37 30.793593 1
38 30.719707 1
$$
--------------------------
ROTATION FUNCTION #2 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0083239
Sigma of Scores: 6.53454
Highest Score: 30.6832
Highest Z-score: 4.69427
Lowest Score: -23.2436
Lowest Z-score: -3.55831
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.6832 scaled to 100.
Mean 0.0083239 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 114 sites over 67.5% of top
114 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 233.9 62.3 192.1 100.0 4.69
2 237.1 63.9 195.9 98.5 4.62
3 231.3 58.8 200.0 97.0 4.55
#SITES = 114: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.475942
3 97.021374
$$
Top 114 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #2 of 12
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #2 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.7738 (7.92)
Highest Score (Z-score): 37.9767 (4.89)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 12 63.3 75.2 190.5 +37.98 4.89 0.0 2 85.4/ 85.4
2 2 237.1 63.9 195.9 +37.70 4.86 175.7 5 98.5/100.0
3 44 55.8 70.8 196.0 +37.32 4.81 9.1 3 75.3/ 79.1
#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 $$
1 37.976703 2
2 37.695394 5
3 37.320373 3
4 36.348093 6
5 34.195638 1
6 33.193352 1
7 32.621866 1
8 32.558999 2
9 32.452468 2
10 32.064658 3
11 31.290686 5
12 31.284538 3
13 31.176081 1
14 30.732669 4
15 30.605716 2
16 30.331760 2
17 30.157277 1
18 30.076508 1
19 29.878894 2
20 29.109681 1
21 29.029529 1
22 28.803703 1
23 28.335441 1
$$
--------------------------
ROTATION FUNCTION #3 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000222715
Sigma of Scores: 6.87254
Highest Score: 33.3504
Highest Z-score: 4.85267
Lowest Score: -25.7999
Lowest Z-score: -3.75409
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.3504 scaled to 100.
Mean 0.000222715 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 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 4.85
2 127.9 135.9 32.0 95.8 4.65
3 63.3 75.2 190.5 91.2 4.43
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.761281
3 91.221908
$$
Top 84 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #3 of 12
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #3 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -3.45074 (8.19)
Highest Score (Z-score): 39.122 (5.20)
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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 63.3 75.2 190.5 +39.12 5.20 0.0 1 91.2/ 91.2
2 17 59.8 67.9 189.4 +37.45 4.99 8.3 3 80.4/ 86.4
3 22 55.8 70.8 196.0 +36.80 4.91 9.1 4 78.8/ 79.8
#SITES = 13: 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 $$
1 39.121969 1
2 37.454474 3
3 36.796130 4
4 33.827117 2
5 32.790162 2
6 31.763222 1
7 31.750997 3
8 31.627685 2
9 30.857899 1
10 29.845553 2
11 29.595306 2
12 29.245318 1
13 28.638925 1
$$
--------------------------
ROTATION FUNCTION #4 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00568962
Sigma of Scores: 6.80805
Highest Score: 37.7743
Highest Z-score: 5.54932
Lowest Score: -24.4315
Lowest Z-score: -3.58779
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.7743 scaled to 100.
Mean -0.00568962 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 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 5.55
2 313.0 47.9 323.5 97.4 5.41
3 223.6 29.8 218.5 92.3 5.12
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.448797
3 92.300157
$$
Top 31 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #4 of 12
0% 100%
|===| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #4 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -5.14692 (8.04)
Highest Score (Z-score): 37.6976 (5.33)
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 9 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +37.70 5.33 0.0 3 90.0/ 90.0
2 1 320.5 43.2 316.2 +36.31 5.16 101.9 2 100.0/100.0
3 2 313.0 47.9 323.5 +34.22 4.89 109.0 3 97.4/ 97.4
#SITES = 9: 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 $$
1 37.697566 3
2 36.313925 2
3 34.215117 3
4 32.614202 2
5 31.950296 2
6 31.932854 4
7 28.525449 1
8 27.513157 1
9 27.292125 1
$$
--------------------------
ROTATION FUNCTION #5 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00402701
Sigma of Scores: 7.04716
Highest Score: 37.558
Highest Z-score: 5.32895
Lowest Score: -26.1778
Lowest Z-score: -3.71523
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.558 scaled to 100.
Mean 0.00402701 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 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 132.9 42.4 319.5 100.0 5.33
2 138.0 42.0 320.9 96.7 5.15
3 135.5 47.6 324.3 92.7 4.94
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.714802
3 92.678690
$$
Top 66 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #5 of 12
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #5 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -7.10972 (8.03)
Highest Score (Z-score): 34.7171 (5.21)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 19 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 63.3 75.2 190.5 +34.72 5.21 0.0 2 75.1/ 75.1
2 24 55.8 70.8 196.0 +34.29 5.15 9.1 2 76.8/ 76.8
3 12 243.5 67.4 188.0 +32.50 4.93 179.3 3 85.8/ 85.8
#SITES = 19: 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 $$
1 34.717051 2
2 34.287485 2
3 32.503794 3
4 32.044144 5
5 30.210875 2
6 29.767656 5
7 29.349873 4
8 28.776625 1
9 28.506767 1
10 28.232240 1
11 28.164395 2
12 28.100172 3
13 27.396581 2
14 26.725239 1
15 25.419992 2
16 25.407445 1
17 24.817268 2
18 24.761222 1
19 24.535135 1
$$
--------------------------
ROTATION FUNCTION #6 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00487207
Sigma of Scores: 6.94301
Highest Score: 29.4084
Highest Z-score: 4.23498
Lowest Score: -23.9558
Lowest Z-score: -3.45104
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.4084 scaled to 100.
Mean 0.00487207 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 195 sites over 67.5% of top
195 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.23
2 63.3 75.2 190.5 98.9 4.19
3 135.5 47.6 324.3 98.4 4.17
#SITES = 195: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.894499
3 98.417356
$$
Top 195 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #6 of 12
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #6 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.99416 (8.27)
Highest Score (Z-score): 33.6178 (4.91)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 30 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 63.3 75.2 190.5 +33.62 4.91 0.0 5 98.9/ 98.9
2 6 320.5 43.2 316.2 +30.27 4.50 101.9 2 94.1/ 94.1
3 8 67.2 72.5 184.1 +30.07 4.48 7.0 5 91.0/ 91.0
#SITES = 30: 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 $$
1 33.617811 5
2 30.267389 2
3 30.070470 5
4 29.712146 3
5 29.337785 1
6 28.609261 1
7 28.546931 3
8 28.493304 2
9 28.036073 3
10 27.826881 2
11 27.773053 2
12 27.049739 1
13 26.577537 1
14 26.430228 1
15 25.761353 4
16 25.414814 1
17 24.739286 1
18 24.722518 1
19 24.448666 1
20 24.439598 1
21 24.360977 1
22 24.189944 1
23 24.100228 1
24 24.039593 1
25 23.996297 1
26 23.995691 1
27 23.852482 1
28 23.779676 1
29 23.730699 1
30 23.619140 1
$$
--------------------------
ROTATION FUNCTION #7 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00170492
Sigma of Scores: 6.49643
Highest Score: 31.7066
Highest Z-score: 4.88036
Lowest Score: -23.9623
Lowest Z-score: -3.68879
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.7066 scaled to 100.
Mean 0.00170492 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 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.88
2 313.0 47.9 323.5 95.6 4.67
3 318.0 47.4 325.1 91.0 4.44
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.641064
3 90.964569
$$
Top 90 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #7 of 12
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #7 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -7.0066 (8.05)
Highest Score (Z-score): 32.6136 (4.92)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 28 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 320.5 43.2 316.2 +32.61 4.92 0.0 2 100.0/100.0
2 19 63.3 75.2 190.5 +31.82 4.82 101.9 2 79.9/ 79.9
3 38 297.6 104.2 9.1 +31.13 4.74 77.3 1 75.5/ 75.5
#SITES = 28: 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 $$
1 32.613622 2
2 31.816997 2
3 31.132038 1
4 30.435857 3
5 30.077552 5
6 29.249087 2
7 28.938537 3
8 27.920885 2
9 27.140139 3
10 27.115182 1
11 26.545014 3
12 25.959482 2
13 25.537143 2
14 25.438665 1
15 25.420359 2
16 25.340360 2
17 24.930049 1
18 24.569112 1
19 24.119311 1
20 24.021175 2
21 23.783806 2
22 23.639973 2
23 23.201109 2
24 23.127692 1
25 23.101459 1
26 23.048877 1
27 23.009712 2
28 22.837279 1
$$
--------------------------
ROTATION FUNCTION #8 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.0011216
Sigma of Scores: 7.03007
Highest Score: 39.7908
Highest Z-score: 5.66025
Lowest Score: -25.1765
Lowest Z-score: -3.5811
Normalizing the Fast Rotation Function Scores
Maximum peak of 39.7908 scaled to 100.
Mean -0.0011216 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 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 5.66
2 313.0 47.9 323.5 94.4 5.34
3 223.6 29.8 218.5 93.3 5.28
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.362573
3 93.321332
$$
Top 41 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #8 of 12
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #8 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.76044 (8.02)
Highest Score (Z-score): 37.4075 (5.51)
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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +37.41 5.51 0.0 3 90.2/ 90.2
2 1 320.5 43.2 316.2 +34.07 5.09 101.9 2 100.0/100.0
3 29 56.2 76.2 192.9 +32.08 4.84 7.0 1 71.6/ 71.6
#SITES = 10: 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 $$
1 37.407454 3
2 34.072650 2
3 32.079999 1
4 31.216840 2
5 31.046330 2
6 30.937910 2
7 30.025091 1
8 27.571254 1
9 27.507347 1
10 27.274718 1
$$
--------------------------
ROTATION FUNCTION #9 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0058655
Sigma of Scores: 6.92428
Highest Score: 38.1638
Highest Z-score: 5.51074
Lowest Score: -24.9943
Lowest Z-score: -3.6105
Normalizing the Fast Rotation Function Scores
Maximum peak of 38.1638 scaled to 100.
Mean 0.0058655 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 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.51
2 320.5 43.2 316.2 89.3 4.92
3 223.6 29.8 218.5 87.7 4.83
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 89.312925
3 87.721098
$$
Top 37 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #9 of 12
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #9 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.38983 (8.14)
Highest Score (Z-score): 37.434 (5.63)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 9 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +37.43 5.63 0.0 4 100.0/100.0
2 9 55.8 70.8 196.0 +35.61 5.41 9.1 3 83.8/ 84.3
3 2 320.5 43.2 316.2 +33.11 5.10 101.9 2 89.3/ 89.3
#SITES = 9: 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 $$
1 37.433984 4
2 35.609853 3
3 33.113109 2
4 29.326750 2
5 29.160492 1
6 29.097442 2
7 27.743224 1
8 26.782853 1
9 26.708517 1
$$
---------------------------
ROTATION FUNCTION #10 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00599599
Sigma of Scores: 7.0168
Highest Score: 33.1092
Highest Z-score: 4.71771
Lowest Score: -24.0096
Lowest Z-score: -3.42259
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.1092 scaled to 100.
Mean 0.00599599 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 136 sites over 67.5% of top
136 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.72
2 320.5 43.2 316.2 98.7 4.65
3 220.6 137.4 143.0 94.3 4.45
#SITES = 136: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.661653
3 94.284314
$$
Top 136 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #10 of 12
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #10 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.68423 (8.30)
Highest Score (Z-score): 34.8991 (5.25)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 20 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 7 63.3 75.2 190.5 +34.90 5.25 0.0 3 91.7/ 91.7
2 25 55.8 70.8 196.0 +34.49 5.20 9.1 5 81.7/ 84.9
3 10 117.8 109.8 11.8 +30.52 4.72 178.8 3 87.7/ 87.7
#SITES = 20: 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 $$
1 34.899105 3
2 34.493660 5
3 30.520704 3
4 29.233043 2
5 29.171621 2
6 29.060514 2
7 28.657888 2
8 28.434861 1
9 28.244467 1
10 27.565923 2
11 26.552916 2
12 26.539946 3
13 26.503414 1
14 25.762194 2
15 25.751144 4
16 25.558110 2
17 25.366398 2
18 25.112546 1
19 24.934324 1
20 24.274810 1
$$
---------------------------
ROTATION FUNCTION #11 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00321806
Sigma of Scores: 6.7823
Highest Score: 31.1672
Highest Z-score: 4.5949
Lowest Score: -24.0649
Lowest Z-score: -3.54867
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1672 scaled to 100.
Mean 0.00321806 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 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.59
2 211.8 27.6 231.5 96.6 4.44
3 63.3 75.2 190.5 93.0 4.27
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.605065
3 92.955378
$$
Top 97 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #11 of 12
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #11 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.70487 (8.19)
Highest Score (Z-score): 32.0348 (4.97)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 19 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 63.3 75.2 190.5 +32.03 4.97 0.0 4 93.0/ 93.0
2 1 223.6 29.8 218.5 +28.46 4.54 179.0 4 100.0/100.0
3 14 67.2 72.5 184.1 +27.76 4.45 7.0 4 81.9/ 81.9
#SITES = 19: 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 $$
1 32.034780 4
2 28.463284 4
3 27.761167 4
4 27.445242 2
5 27.232787 2
6 26.741019 1
7 26.239887 4
8 25.168426 2
9 24.415475 1
10 24.248173 1
11 23.935821 1
12 23.844963 1
13 23.112199 2
14 22.950320 3
15 22.867875 1
16 22.761136 1
17 22.580055 1
18 22.216208 1
19 22.071068 1
$$
---------------------------
ROTATION FUNCTION #12 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00552733
Sigma of Scores: 7.03816
Highest Score: 38.1303
Highest Z-score: 5.41687
Lowest Score: -25.0867
Lowest Z-score: -3.56517
Normalizing the Fast Rotation Function Scores
Maximum peak of 38.1303 scaled to 100.
Mean 0.00552733 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 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.42
2 320.5 43.2 316.2 88.5 4.80
3 313.0 47.9 323.5 85.9 4.65
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 88.533077
3 85.899599
$$
Top 43 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #12 of 12
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #12 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -9.05978 (8.18)
Highest Score (Z-score): 36.3438 (5.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 9 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +36.34 5.55 0.0 4 100.0/100.0
2 16 55.8 70.8 196.0 +31.83 5.00 9.1 2 74.9/ 77.3
3 2 320.5 43.2 316.2 +30.25 4.80 101.9 2 88.5/ 88.5
#SITES = 9: 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 $$
1 36.343844 4
2 31.830042 2
3 30.249515 2
4 30.159844 3
5 29.606443 3
6 29.084090 2
7 28.055541 2
8 26.348032 1
9 26.044646 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 39.64 4.57 39.07 4.49 38.73 4.45
2 37.98 4.89 37.70 4.86 37.32 4.81
3 39.12 5.20 37.45 4.99 36.80 4.91
4 37.70 5.33 36.31 5.16 34.22 4.89
5 34.72 5.21 34.29 5.15 32.50 4.93
6 33.62 4.91 30.27 4.50 30.07 4.48
7 32.61 4.92 31.82 4.82 31.13 4.74
8 37.41 5.51 34.07 5.09 32.08 4.84
9 37.43 5.63 35.61 5.41 33.11 5.10
10 34.90 5.25 34.49 5.20 30.52 4.72
11 32.03 4.97 28.46 4.54 27.76 4.45
12 36.34 5.55 31.83 5.00 30.25 4.80
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = 39.6419
Number of sets stored before final selection = 12
Number of solutions stored before final selection = 227
Number of sets stored (deleted) after final selection = 12 (0)
Number of solutions stored (deleted) after final selection = 134 (93)
Percent used for purge = 75%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 38 38 -
2 23 23 -
3 13 13 -
4 9 7 -
5 19 9 -
6 30 8 -
7 28 7 -
8 10 7 -
9 9 6 -
10 20 8 -
11 19 2 -
12 9 6 -
ALL 227 134
$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 39.64 4.57
2 39.12 5.20
3 39.07 4.49
4 38.73 4.45
5 38.53 4.42
6 37.98 4.89
7 37.74 4.32
8 37.70 5.33
9 37.70 4.86
10 37.63 4.31
11 37.45 4.99
12 37.43 5.63
13 37.41 5.51
14 37.32 4.81
15 37.20 4.25
16 37.16 4.25
17 36.95 4.22
18 36.80 4.91
19 36.35 4.69
20 36.34 5.55
21 36.31 5.16
22 36.27 4.14
23 36.18 4.12
24 35.95 4.09
25 35.86 4.08
26 35.67 4.06
27 35.63 4.05
28 35.61 5.41
29 34.90 5.25
30 34.72 5.21
31 34.53 3.91
32 34.49 5.20
33 34.29 5.15
34 34.27 3.88
35 34.22 4.89
36 34.20 4.42
37 34.07 5.09
38 34.04 3.85
39 33.90 3.83
40 33.84 3.83
41 33.83 4.55
42 33.72 3.81
43 33.62 3.80
44 33.62 4.91
45 33.19 4.29
46 33.11 5.10
47 33.05 3.72
48 32.97 3.71
49 32.90 3.71
50 32.88 3.70
51 32.85 3.70
52 32.79 4.43
53 32.69 3.68
54 32.62 4.22
55 32.61 4.70
56 32.61 4.92
57 32.56 4.21
58 32.50 4.93
59 32.47 3.65
60 32.45 4.20
61 32.36 3.64
62 32.36 3.64
63 32.33 3.63
64 32.08 4.84
65 32.06 4.15
66 32.04 4.88
67 32.03 4.97
68 31.95 4.61
69 31.93 4.61
70 31.83 5.00
71 31.82 4.82
72 31.76 4.30
73 31.75 4.30
74 31.64 3.54
75 31.63 4.28
76 31.36 3.51
77 31.35 3.51
78 31.29 4.05
79 31.28 4.05
80 31.22 4.74
81 31.18 4.03
82 31.13 4.74
83 31.05 4.71
84 30.94 3.46
85 30.94 4.70
86 30.86 4.19
87 30.79 3.44
88 30.73 3.98
89 30.72 3.43
90 30.61 3.96
91 30.52 4.72
92 30.44 4.65
93 30.33 3.93
94 30.27 4.50
95 30.25 4.80
96 30.21 4.65
97 30.16 4.79
98 30.16 3.91
99 30.08 4.61
100 30.08 3.90
101 30.07 4.48
102 30.03 4.59
103 29.88 3.87
104 29.85 4.07
105 29.77 4.59
106 29.71 4.44
107 29.61 4.73
108 29.60 4.04
109 29.35 4.54
110 29.34 4.39
111 29.33 4.64
112 29.25 4.51
113 29.25 3.99
114 29.23 4.57
115 29.17 4.56
116 29.16 4.61
117 29.11 3.77
118 29.10 4.61
119 29.08 4.66
120 29.06 4.55
121 29.03 3.76
122 28.94 4.47
123 28.80 3.74
124 28.78 4.47
125 28.66 4.50
126 28.64 3.92
127 28.61 4.30
128 28.55 4.30
129 28.53 4.19
130 28.51 4.43
131 28.49 4.29
132 28.46 4.54
133 28.43 4.47
134 28.34 3.68
135 28.24 4.45
136 28.23 4.40
137 28.16 4.39
138 28.10 4.38
139 28.06 4.54
140 28.04 4.23
141 27.92 4.34
142 27.83 4.21
143 27.77 4.20
144 27.76 4.45
145 27.74 4.44
146 27.57 4.28
147 27.57 4.37
148 27.51 4.06
149 27.51 4.27
150 27.45 4.41
151 27.40 4.30
152 27.29 4.03
153 27.27 4.24
154 27.23 4.39
155 27.14 4.24
156 27.12 4.24
157 27.05 4.11
158 26.78 4.32
159 26.74 4.33
160 26.73 4.21
161 26.71 4.31
162 26.58 4.06
163 26.55 4.24
164 26.55 4.17
165 26.54 4.24
166 26.50 4.24
167 26.43 4.04
168 26.35 4.33
169 26.24 4.27
170 26.04 4.29
171 25.96 4.10
172 25.76 4.15
173 25.76 3.96
174 25.75 4.15
175 25.56 4.12
176 25.54 4.04
177 25.44 4.03
178 25.42 4.03
179 25.42 4.05
180 25.41 3.92
181 25.41 4.05
182 25.37 4.10
183 25.34 4.02
184 25.17 4.14
185 25.11 4.07
186 24.93 4.05
187 24.93 3.97
188 24.82 3.98
189 24.76 3.97
190 24.74 3.84
191 24.72 3.83
192 24.57 3.92
193 24.54 3.94
194 24.45 3.80
195 24.44 3.80
196 24.42 4.04
197 24.36 3.79
198 24.27 3.97
199 24.25 4.02
200 24.19 3.77
201 24.12 3.87
202 24.10 3.76
203 24.04 3.75
204 24.02 3.86
205 24.00 3.75
206 24.00 3.75
207 23.94 3.99
208 23.85 3.73
209 23.84 3.97
210 23.78 3.83
211 23.78 3.72
212 23.73 3.71
213 23.64 3.81
214 23.62 3.70
215 23.20 3.75
216 23.13 3.75
217 23.11 3.88
218 23.10 3.74
219 23.05 3.74
220 23.01 3.73
221 22.95 3.86
222 22.87 3.85
223 22.84 3.71
224 22.76 3.84
225 22.58 3.82
226 22.22 3.78
227 22.07 3.76
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 10 mins 47.72 secs ( 647.72 secs)
Finished: Sun Aug 25 21:58:47 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.39 Angstroms
-----------------------------
TRANSLATION FUNCTION #1 OF 12
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Set #1: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
This TF set has 38 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 117.8 109.8 11.8 autoMR
2 243.5 67.4 188.0 autoMR
3 59.5 99.1 167.0 autoMR
4 118.4 118.0 8.3 autoMR
5 132.9 42.4 319.5 autoMR
6 313.0 47.9 323.5 autoMR
7 49.3 132.9 149.8 autoMR
8 320.5 43.2 316.2 autoMR
9 237.1 63.9 195.9 autoMR
10 131.7 126.3 21.3 autoMR
11 310.5 40.9 324.2 autoMR
12 46.2 44.1 214.8 autoMR
13 143.0 44.0 311.4 autoMR
14 215.6 52.0 215.8 autoMR
15 211.8 27.6 231.5 autoMR
16 224.0 49.8 211.4 autoMR
17 251.0 66.3 185.2 autoMR
18 205.8 140.8 117.8 autoMR
19 42.8 135.3 134.3 autoMR
20 131.6 134.3 35.3 autoMR
21 41.3 136.6 140.1 autoMR
22 39.8 50.9 213.6 autoMR
23 211.3 146.8 121.0 autoMR
24 125.1 124.0 10.3 autoMR
25 128.0 39.0 328.7 autoMR
26 68.5 99.8 169.0 autoMR
27 232.5 134.3 153.4 autoMR
28 130.4 129.9 29.0 autoMR
29 137.2 130.0 28.8 autoMR
30 229.4 138.4 145.8 autoMR
31 123.6 129.8 29.3 autoMR
32 28.5 49.2 224.7 autoMR
33 36.8 34.8 227.6 autoMR
34 127.4 51.0 334.2 autoMR
35 319.8 147.1 41.2 autoMR
36 36.2 25.1 227.6 autoMR
37 220.6 137.4 143.0 autoMR
38 153.0 44.5 303.1 autoMR
SET #1 of 12 TRIAL #1 of 38
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.1588
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 24.7472 (10.29)
Highest Score (Z-score): 70.7754 (4.47)
Lowest Score (Z-score): -15.2707 (-3.89)
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 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 0.284 0.998 0.504 71.5495 4.55
2 0.287 0.998 0.503 71.3864 4.53
3 0.531 0.503 0.009 70.8501 4.48
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.549503
2 71.386402
3 70.850123
4 70.745636
5 68.985109
6 68.875505
7 68.770777
8 65.956726
9 64.674065
10 64.625138
11 64.116522
12 63.869866
13 63.869183
14 63.281882
15 62.990167
16 62.485754
17 62.197619
18 61.915530
19 61.430058
20 61.217879
21 61.098722
22 60.370510
23 60.099574
24 60.083107
25 59.502521
26 58.846136
27 58.818635
28 58.734572
29 58.660614
30 58.328193
31 58.169712
32 57.974847
33 57.945323
34 57.776228
35 57.721888
36 57.631464
37 57.182386
38 57.085272
39 57.066283
40 56.630681
41 56.603262
42 56.421704
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #1 of 38
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #1 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.860 0.519 0.503 +33.90 4.01 0 1 65.96/ 65.96
2 7 0.778 0.153 0.806 +32.32 4.28 12 1 68.77/ 68.77
3 1 0.284 0.998 0.504 +30.74 4.55 10 2 71.55/ 71.55
#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 $$
1 33.899665 1
2 32.318066 1
3 30.739897 2
$$
SET #1 of 12 TRIAL #2 of 38
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.0848
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.7458 (10.46)
Highest Score (Z-score): 69.0636 (4.43)
Lowest Score (Z-score): -25.9251 (-4.65)
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 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 0.192 0.535 0.005 69.8453 4.50
2 0.935 0.007 0.510 68.5493 4.38
3 0.409 0.506 0.009 67.8626 4.31
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.845289
2 68.549329
3 67.862564
4 66.223632
5 64.312240
6 63.955914
7 63.728741
8 63.190237
9 63.138438
10 62.876967
11 61.087565
12 60.493076
13 59.955034
14 59.528039
15 59.505896
16 59.355317
17 58.914107
18 57.851023
19 57.549362
20 57.439914
21 57.297159
22 57.175051
23 57.020556
24 56.967210
25 56.938629
26 56.894602
27 56.784040
28 56.624383
29 56.512247
30 56.491071
31 56.239008
32 55.774376
33 55.388427
34 55.338377
35 55.329391
36 55.304001
37 54.905727
38 54.793994
39 54.715151
40 54.687279
41 54.643963
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #2 of 38
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #2 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.192 0.535 0.005 +36.05 4.50 0 1 69.85/ 69.85
2 2 0.935 0.007 0.510 +31.72 4.38 14 2 68.55/ 68.55
3 3 0.409 0.506 0.009 +30.76 4.31 5 1 67.86/ 67.86
#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 $$
1 36.045486 1
2 31.719564 2
3 30.758478 1
$$
SET #1 of 12 TRIAL #3 of 38
---------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1657
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.9912 (10.44)
Highest Score (Z-score): 63.7078 (4.19)
Lowest Score (Z-score): -19.2709 (-3.76)
Finding symmetry equivalents...
Done
743 unique interpolated peaks in FTF
Storing points...
Done
743 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.533 0.707 0.126 63.7462 4.19
2 0.534 0.899 0.780 62.7385 4.09
3 0.536 0.905 0.778 62.6860 4.09
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.746237
2 62.738505
3 62.686025
4 62.331437
5 58.963759
6 58.416652
7 58.370852
8 58.341896
9 58.040309
10 57.788959
11 57.689045
12 56.496048
13 56.359171
14 56.352664
15 56.218658
16 56.177901
17 55.859579
18 55.821826
19 55.589139
20 55.496321
21 55.433024
22 55.303270
23 55.152013
24 54.801159
25 54.626831
26 54.057512
27 53.896536
28 53.825879
29 53.648760
30 53.396453
31 53.339362
32 53.227066
33 53.030187
34 52.958589
35 52.937448
36 52.842012
37 52.825642
38 52.805521
39 52.772583
40 52.758645
41 52.686180
42 52.301399
43 52.198025
44 52.117593
45 52.001519
46 51.942966
47 51.732748
48 51.521086
49 51.426568
50 51.401938
51 51.264136
52 51.235510
53 50.995531
54 50.969213
55 50.881919
56 50.695867
57 50.208647
58 50.011688
59 49.977912
60 49.862550
61 49.856621
62 49.802210
63 49.745411
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #3 of 38
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #3 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.533 0.707 0.126 +26.39 4.19 0 1 63.75/ 63.75
2 7 0.475 0.344 0.935 +26.11 3.68 8 1 58.37/ 58.37
3 4 0.540 0.911 0.777 +26.02 4.05 11 3 62.33/ 62.74
#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 $$
1 26.389786 1
2 26.112121 1
3 26.015631 3
$$
SET #1 of 12 TRIAL #4 of 38
---------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.3126
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 25.2659 (9.96)
Highest Score (Z-score): 70.2214 (4.51)
Lowest Score (Z-score): -15.5448 (-4.10)
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 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 0.538 0.493 0.002 70.4669 4.54
2 0.829 0.509 0.490 70.2988 4.52
3 0.539 0.494 0.003 70.2307 4.52
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.466924
2 70.298758
3 70.230729
4 69.762160
5 69.629522
6 69.381858
7 69.360523
8 65.995660
9 65.258953
10 64.802079
11 64.715980
12 62.785150
13 62.584677
14 62.342831
15 61.624623
16 61.583910
17 61.513745
18 61.182168
19 60.378216
20 60.286723
21 60.259340
22 59.080056
23 58.950663
24 58.720236
25 58.671863
26 58.591036
27 58.160907
28 57.952386
29 57.937393
30 57.894031
31 57.711496
32 57.497818
33 57.373713
34 57.286321
35 56.974153
36 56.903232
37 56.902078
38 56.750075
39 56.691315
40 56.553067
41 56.420421
42 56.225518
43 56.080994
44 56.049964
45 55.990098
46 55.908093
47 55.898010
48 55.800303
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #4 of 38
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #4 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.538 0.493 0.002 +32.14 4.54 0 2 70.47/ 70.47
2 2 0.829 0.509 0.490 +32.13 4.52 14 1 70.30/ 70.30
3 7 0.051 0.517 0.993 +32.07 4.43 10 2 69.36/ 69.38
#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 $$
1 32.135074 2
2 32.130207 1
3 32.066000 2
$$
SET #1 of 12 TRIAL #5 of 38
---------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6367 (10.25)
Highest Score (Z-score): 67.9492 (4.52)
Lowest Score (Z-score): -16.344 (-3.70)
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 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 0.131 0.537 0.991 69.2008 4.64
2 0.130 0.535 0.991 68.8252 4.60
3 0.625 0.033 0.498 66.9752 4.42
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.200806
2 68.825215
3 66.975246
4 66.387818
5 63.018041
6 61.351476
7 60.811958
8 60.560208
9 60.135367
10 59.873373
11 59.655508
12 59.600164
13 59.508032
14 59.383073
15 57.972508
16 57.878393
17 57.760478
18 57.604071
19 56.684558
20 56.509381
21 56.352821
22 56.186380
23 56.155625
24 56.103178
25 56.081635
26 55.951159
27 55.933829
28 55.851752
29 55.818720
30 55.776925
31 55.668967
32 55.370086
33 55.214099
34 54.060882
35 54.036690
36 54.006735
37 53.856460
38 53.841360
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #5 of 38
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #5 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.131 0.537 0.991 +34.36 4.64 0 2 69.20/ 69.20
2 4 0.622 0.030 0.498 +31.66 4.36 14 2 66.39/ 66.98
3 9 0.348 0.504 0.003 +27.98 3.75 5 2 60.14/ 60.14
#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 $$
1 34.357924 2
2 31.662750 2
3 27.975866 2
$$
SET #1 of 12 TRIAL #6 of 38
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 89.0963
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 23.1099 (10.48)
Highest Score (Z-score): 70.0484 (4.48)
Lowest Score (Z-score): -19.0699 (-4.03)
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 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 0.623 0.004 0.486 71.1077 4.58
2 0.111 0.507 0.507 66.1686 4.11
3 0.388 0.004 0.487 64.0927 3.91
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.107685
2 66.168605
3 64.092715
4 63.780380
5 63.408589
6 62.992082
7 62.951998
8 62.601605
9 62.584078
10 62.299534
11 61.965808
12 61.406104
13 61.143638
14 60.405752
15 60.327581
16 59.921198
17 59.617107
18 59.611594
19 59.365494
20 59.185669
21 58.953234
22 58.753608
23 58.654608
24 58.634195
25 58.621274
26 58.564114
27 58.496582
28 58.358497
29 57.845522
30 57.673140
31 57.567880
32 57.382708
33 57.156723
34 57.151669
35 56.990716
36 56.980776
37 56.502918
38 56.386210
39 56.239343
40 56.084647
41 55.972406
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #6 of 38
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #6 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.623 0.004 0.486 +30.23 4.58 0 1 71.11/ 71.11
2 7 0.653 0.487 0.499 +25.14 3.80 10 2 62.95/ 62.99
3 5 0.398 0.012 0.489 +25.11 3.85 5 3 63.41/ 64.09
#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 $$
1 30.234157 1
2 25.143247 2
3 25.113543 3
$$
SET #1 of 12 TRIAL #7 of 38
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.9114
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.9392 (10.10)
Highest Score (Z-score): 65.4855 (4.21)
Lowest Score (Z-score): -24.4397 (-4.69)
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 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 0.186 0.527 0.001 66.3731 4.30
2 0.188 0.528 0.002 65.9828 4.26
3 0.799 0.489 0.005 65.4538 4.21
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.373075
2 65.982801
3 65.453788
4 62.244633
5 61.358020
6 61.239810
7 61.178014
8 60.433032
9 60.262634
10 59.346756
11 58.492564
12 57.963918
13 57.802697
14 57.672863
15 57.404763
16 57.124903
17 55.833066
18 55.605283
19 55.472076
20 55.140739
21 55.129056
22 55.122298
23 55.034268
24 55.003152
25 54.968282
26 54.914574
27 54.809028
28 54.590862
29 54.496536
30 54.363098
31 54.322930
32 54.166079
33 54.144687
34 54.024412
35 54.007716
36 53.988013
37 53.908617
38 53.570776
39 53.093357
40 53.077133
41 53.031571
42 52.779797
43 52.618231
44 52.553602
45 52.543901
46 52.525687
47 52.500941
48 52.360461
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #7 of 38
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #7 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.186 0.527 0.001 +28.29 4.30 0 2 66.37/ 66.37
2 3 0.799 0.489 0.005 +28.06 4.21 8 1 65.45/ 65.45
3 7 0.664 0.745 0.540 +26.21 3.79 15 1 61.18/ 61.18
#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 $$
1 28.288509 2
2 28.057010 1
3 26.205042 1
$$
SET #1 of 12 TRIAL #8 of 38
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.5713 (10.69)
Highest Score (Z-score): 70.2033 (4.55)
Lowest Score (Z-score): -23.769 (-4.24)
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 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 0.102 0.505 0.514 71.0984 4.63
2 0.103 0.506 0.515 71.0972 4.63
3 0.581 0.026 0.002 65.2516 4.09
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.098403
2 71.097187
3 65.251593
4 63.932188
5 63.724218
6 63.684756
7 62.944998
8 62.916463
9 62.211779
10 62.183101
11 61.032545
12 60.513149
13 60.219247
14 59.102059
15 58.591304
16 58.358633
17 58.239751
18 57.923198
19 57.800752
20 57.716439
21 57.336422
22 57.262161
23 56.954242
24 56.885361
25 56.815518
26 56.718406
27 56.421407
28 56.386742
29 56.310646
30 56.272383
31 56.252022
32 56.238795
33 56.082166
34 56.017473
35 55.850040
36 55.810671
37 55.461174
38 55.215917
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #8 of 38
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #8 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.103 0.506 0.515 +27.88 4.63 0 2 71.10/ 71.10
2 5 0.638 0.005 0.487 +24.67 3.94 10 1 63.72/ 63.72
3 12 0.416 0.083 0.407 +21.75 3.64 12 3 60.51/ 61.03
#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 $$
1 27.883023 2
2 24.674122 1
3 21.748008 3
$$
SET #1 of 12 TRIAL #9 of 38
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.8458
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0687 (10.63)
Highest Score (Z-score): 75.6285 (5.32)
Lowest Score (Z-score): -23.717 (-4.03)
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 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 0.406 0.520 0.007 77.0071 5.45
2 0.901 0.517 0.997 70.4180 4.83
3 0.906 0.522 0.999 70.3429 4.83
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.007091
2 70.418007
3 70.342948
4 69.343049
5 60.305003
6 60.224480
7 59.909669
8 59.397965
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #9 of 38
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #9 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.406 0.520 0.007 +36.92 5.45 0 1 77.01/ 77.01
2 4 0.198 0.538 0.998 +32.86 4.73 5 1 69.34/ 69.34
3 3 0.906 0.522 0.999 +29.79 4.83 10 2 70.34/ 70.42
#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 $$
1 36.916918 1
2 32.856730 1
3 29.793936 2
$$
SET #1 of 12 TRIAL #10 of 38
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6781
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6688 (10.09)
Highest Score (Z-score): 76.088 (5.39)
Lowest Score (Z-score): -15.8116 (-3.71)
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 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 0.045 0.515 0.989 77.5922 5.54
2 0.281 0.988 0.497 69.1934 4.71
3 0.281 0.989 0.497 69.1728 4.71
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.592233
2 69.193395
3 69.172802
4 64.038221
5 63.905149
6 60.134472
7 59.903541
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #10 of 38
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #10 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.045 0.515 0.989 +41.25 5.54 0 1 77.59/ 77.59
2 3 0.281 0.989 0.497 +34.08 4.71 14 2 69.17/ 69.19
3 5 0.951 0.038 0.011 +25.85 4.19 9 2 63.91/ 64.04
#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 $$
1 41.247247 1
2 34.075271 2
3 25.845409 2
$$
SET #1 of 12 TRIAL #11 of 38
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.3307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.3463 (10.60)
Highest Score (Z-score): 65.095 (4.22)
Lowest Score (Z-score): -21.1304 (-3.91)
Finding symmetry equivalents...
Done
685 unique interpolated peaks in FTF
Storing points...
Done
685 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.618 0.010 0.493 65.5116 4.26
2 0.628 0.009 0.489 65.0299 4.22
3 0.113 0.505 0.518 64.7609 4.19
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.511635
2 65.029937
3 64.760919
4 60.557845
5 59.975469
6 59.873631
7 59.698728
8 59.040353
9 59.008468
10 58.412998
11 58.245715
12 58.070096
13 57.720468
14 57.471394
15 57.346709
16 57.213846
17 56.977945
18 56.830874
19 55.921363
20 55.807225
21 55.590473
22 55.551245
23 55.404191
24 55.230768
25 55.139227
26 55.024572
27 54.995496
28 54.796217
29 54.767846
30 54.763272
31 54.724851
32 54.680871
33 54.675299
34 54.627066
35 54.524333
36 54.394748
37 54.272100
38 53.784002
39 53.759906
40 53.755469
41 53.724558
42 53.579343
43 53.547539
44 53.201077
45 53.002803
46 53.000468
47 52.985102
48 52.804112
49 52.635279
50 52.192363
51 52.140649
52 52.095701
53 52.035394
54 51.957708
55 51.845695
56 51.807676
57 51.781294
58 51.729887
59 51.480471
60 51.457176
61 51.424857
62 51.368200
63 51.010407
64 50.900466
65 50.870492
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #11 of 38
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #11 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.628 0.009 0.489 +23.75 4.22 0 2 65.03/ 65.51
2 3 0.113 0.505 0.518 +22.69 4.19 10 1 64.76/ 64.76
3 4 0.371 0.858 0.695 +22.00 3.79 8 1 60.56/ 60.56
#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 $$
1 23.747617 2
2 22.693502 1
3 21.995662 1
$$
SET #1 of 12 TRIAL #12 of 38
----------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3799
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.4899 (9.84)
Highest Score (Z-score): 63.7806 (4.20)
Lowest Score (Z-score): -14.1693 (-3.73)
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 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 0.229 0.505 0.005 64.6237 4.28
2 0.233 0.509 0.007 64.5370 4.27
3 0.878 0.503 0.993 61.8453 4.00
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.623717
2 64.536970
3 61.845270
4 61.468365
5 58.240420
6 58.069159
7 57.475059
8 57.320691
9 57.026565
10 57.010354
11 56.896867
12 56.837496
13 56.767586
14 56.626752
15 56.599739
16 56.038192
17 55.755075
18 55.751557
19 55.354908
20 55.319091
21 55.177881
22 54.773805
23 54.635385
24 54.595239
25 54.493687
26 54.424651
27 54.407332
28 54.378792
29 54.332505
30 54.242517
31 54.113116
32 53.880807
33 53.789960
34 53.652899
35 53.221313
36 52.397810
37 51.976626
38 51.803057
39 51.749081
40 51.714648
41 51.558595
42 51.410537
43 51.399025
44 51.270280
45 51.224674
46 51.076855
47 50.936727
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #12 of 38
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #12 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.233 0.509 0.007 +26.13 4.27 0 2 64.54/ 64.62
2 4 0.882 0.505 0.994 +25.48 3.96 7 2 61.47/ 61.85
3 7 0.812 0.794 0.922 +24.47 3.56 11 2 57.48/ 57.48
#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 $$
1 26.131956 2
2 25.484079 2
3 24.472036 2
$$
SET #1 of 12 TRIAL #13 of 38
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3994
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3789 (10.27)
Highest Score (Z-score): 73.7359 (5.29)
Lowest Score (Z-score): -22.5738 (-4.09)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.119 0.533 0.991 75.3363 5.45
2 0.117 0.532 0.990 75.0897 5.43
3 0.623 0.038 0.502 62.5041 4.20
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.336279
2 75.089684
3 62.504075
4 59.659182
5 59.223968
6 57.618632
7 57.389154
8 57.366218
9 57.306392
10 57.211568
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #13 of 38
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #13 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.117 0.532 0.990 +40.94 5.43 0 2 75.09/ 75.34
2 3 0.623 0.038 0.502 +27.48 4.20 14 1 62.50/ 62.50
3 5 0.334 0.503 0.990 +25.49 3.88 5 2 59.22/ 59.66
#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 $$
1 40.944213 2
2 27.484383 1
3 25.493137 2
$$
SET #1 of 12 TRIAL #14 of 38
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.863
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8924 (10.55)
Highest Score (Z-score): 75.4942 (5.36)
Lowest Score (Z-score): -24.3263 (-4.10)
Finding symmetry equivalents...
Done
787 unique interpolated peaks in FTF
Storing points...
Done
787 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.409 0.524 0.016 76.8266 5.49
2 0.406 0.522 0.015 76.5044 5.46
3 0.902 0.524 0.981 66.4079 4.50
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.826609
2 76.504354
3 66.407859
4 66.279509
5 64.474092
6 64.451984
7 64.216674
8 63.982907
9 61.231480
10 60.707301
11 58.342457
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #14 of 38
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #14 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.409 0.524 0.016 +42.18 5.49 0 2 76.83/ 76.83
2 4 0.898 0.521 0.981 +30.14 4.49 10 2 66.28/ 66.41
3 6 0.207 0.186 0.130 +28.51 4.32 8 2 64.45/ 64.45
#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 $$
1 42.175894 2
2 30.135131 2
3 28.505283 2
$$
SET #1 of 12 TRIAL #15 of 38
----------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.8335 (10.37)
Highest Score (Z-score): 62.1089 (3.98)
Lowest Score (Z-score): -20.0775 (-3.94)
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 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 0.394 0.736 0.530 62.7171 4.04
2 0.911 0.529 0.984 62.2054 3.99
3 0.915 0.532 0.985 62.0130 3.97
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.717062
2 62.205425
3 62.012970
4 60.765521
5 60.470009
6 59.924054
7 59.605676
8 59.472156
9 59.393703
10 58.172563
11 57.916107
12 57.829756
13 57.671388
14 57.519872
15 57.486813
16 57.349532
17 56.737625
18 56.591417
19 56.256333
20 56.191696
21 55.724183
22 55.530835
23 55.511273
24 55.348122
25 55.152230
26 54.976577
27 54.878098
28 54.830654
29 54.783765
30 54.621440
31 54.568108
32 54.529421
33 54.364971
34 54.226482
35 53.958764
36 53.692404
37 53.608816
38 53.591563
39 53.379948
40 53.364535
41 53.354113
42 53.321776
43 53.255689
44 53.255376
45 53.228609
46 52.902636
47 52.814487
48 52.735911
49 52.605552
50 52.592867
51 52.550338
52 52.513254
53 52.418895
54 52.084910
55 51.978060
56 51.796302
57 51.694072
58 51.674047
59 51.655614
60 51.634362
61 51.555886
62 51.467084
63 51.261931
64 50.965202
65 50.755437
66 50.732605
67 50.684870
68 50.638776
69 50.558194
70 50.451607
71 50.447407
72 50.359250
73 50.346598
74 50.297116
75 50.278214
76 50.219951
77 50.185692
78 50.173133
79 50.155316
80 50.132155
81 50.057691
82 50.045980
83 49.934468
84 49.827483
85 49.745046
86 49.735678
87 49.637656
88 49.633791
89 49.590989
90 49.486476
91 49.296049
92 49.178676
93 49.177053
94 49.115289
95 49.106148
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #15 of 38
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #15 of 38
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.394 0.736 0.530 +28.71 4.04 0 1 62.72/ 62.72
2 6 0.075 0.298 0.066 +23.17 3.77 13 2 59.92/ 59.92
3 2 0.911 0.529 0.984 +22.67 3.99 16 3 62.21/ 62.21
#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 $$
1 28.712469 1
2 23.170615 2
3 22.669266 3
$$
SET #1 of 12 TRIAL #16 of 38
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.5136
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0079 (10.74)
Highest Score (Z-score): 74.7082 (5.37)
Lowest Score (Z-score): -24.9633 (-3.91)
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 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 0.895 0.518 0.986 75.8840 5.48
2 0.413 0.522 0.017 74.6044 5.36
3 0.207 0.177 0.125 67.6239 4.71
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.883961
2 74.604422
3 67.623933
4 67.506388
5 63.865651
6 57.460838
7 57.310197
8 57.130976
9 56.759429
10 56.751577
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #16 of 38
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #16 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.413 0.522 0.017 +37.05 5.36 0 1 74.60/ 74.60
2 1 0.895 0.518 0.986 +36.10 5.48 10 1 75.88/ 75.88
3 3 0.207 0.177 0.125 +31.02 4.71 8 3 67.62/ 67.62
#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 $$
1 37.054171 1
2 36.100971 1
3 31.015604 3
$$
SET #1 of 12 TRIAL #17 of 38
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.9295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.2246 (10.42)
Highest Score (Z-score): 58.7668 (3.99)
Lowest Score (Z-score): -32.0237 (-4.73)
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 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 0.114 0.050 0.030 59.0900 4.02
2 0.110 0.049 0.028 58.7889 3.99
3 0.137 0.045 0.044 58.1089 3.92
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.090020
2 58.788867
3 58.108900
4 57.642663
5 56.526800
6 55.836824
7 53.706035
8 52.474483
9 51.664816
10 51.399086
11 51.397292
12 50.778343
13 50.770535
14 50.719988
15 50.519053
16 50.363217
17 50.314177
18 50.301585
19 50.186115
20 50.140557
21 50.017934
22 49.932160
23 49.869219
24 49.558956
25 49.556867
26 49.458902
27 49.454295
28 49.440314
29 49.417299
30 49.199527
31 48.675546
32 48.611674
33 48.305779
34 48.281164
35 48.224424
36 48.065756
37 48.053791
38 47.992413
39 47.862196
40 47.751609
41 47.709813
42 47.325314
43 46.928067
44 46.741546
45 46.725174
46 46.622396
47 46.613035
48 46.605579
49 46.573227
50 46.431602
51 46.382823
52 46.245291
53 46.135105
54 46.023934
55 45.946277
56 45.842818
57 45.821233
58 45.819551
59 45.740466
60 45.705329
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #17 of 38
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #17 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.919 0.003 0.511 +23.72 3.88 0 1 57.64/ 57.64
2 1 0.114 0.050 0.030 +23.50 4.02 14 4 59.09/ 59.09
3 6 0.557 0.101 0.879 +18.88 3.71 13 1 55.84/ 55.84
#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 $$
1 23.720037 1
2 23.503579 4
3 18.878499 1
$$
SET #1 of 12 TRIAL #18 of 38
----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0142 (10.33)
Highest Score (Z-score): 84.6313 (6.35)
Lowest Score (Z-score): -23.7952 (-4.14)
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 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 0.484 0.505 0.011 84.9296 6.38
2 0.497 0.988 0.489 64.9027 4.44
3 0.479 0.008 0.026 64.8389 4.44
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 84.929622
2 64.902657
3 64.838911
4 64.782559
5 64.652333
6 63.834847
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #18 of 38
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #18 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.484 0.505 0.011 +44.37 6.38 0 1 84.93/ 84.93
2 3 0.479 0.008 0.026 +28.63 4.44 10 1 64.84/ 64.84
3 2 0.497 0.988 0.489 +28.10 4.44 14 4 64.90/ 64.90
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 44.368193 1
2 28.627921 1
3 28.102362 4
$$
SET #1 of 12 TRIAL #19 of 38
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1093 (10.38)
Highest Score (Z-score): 72.9769 (5.38)
Lowest Score (Z-score): -20.6051 (-3.63)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.206 0.539 1.000 73.5211 5.44
2 0.202 0.536 0.998 73.4955 5.43
3 0.173 0.512 0.990 67.4701 4.85
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.521149
2 73.495538
3 67.470055
4 65.615801
5 61.044005
6 60.961761
7 56.441971
8 56.253868
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #19 of 38
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #19 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.202 0.536 0.998 +38.70 5.43 0 4 73.50/ 73.52
2 6 0.678 0.355 0.705 +26.01 4.23 11 2 60.96/ 61.04
3 7 0.396 0.287 0.670 +21.46 3.79 11 1 56.44/ 56.44
#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 $$
1 38.704204 4
2 26.011807 2
3 21.463669 1
$$
SET #1 of 12 TRIAL #20 of 38
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.3528
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8163 (10.31)
Highest Score (Z-score): 62.5511 (4.34)
Lowest Score (Z-score): -21.946 (-3.86)
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 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 0.282 0.993 0.496 63.8890 4.47
2 0.282 0.993 0.495 63.6951 4.45
3 0.798 0.840 0.835 61.7044 4.26
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.888970
2 63.695063
3 61.704426
4 61.543959
5 61.026975
6 60.534403
7 59.621272
8 59.403912
9 58.900936
10 58.779464
11 57.971355
12 55.134012
13 54.917019
14 54.019822
15 53.994482
16 51.786219
17 51.243386
18 51.164894
19 51.068302
20 50.948577
21 50.779203
22 50.736235
23 50.374317
24 50.366113
25 50.080458
26 50.065114
27 50.060108
28 50.029295
29 49.737646
30 49.682174
31 49.162933
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #20 of 38
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #20 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.282 0.993 0.495 +28.06 4.45 0 2 63.70/ 63.89
2 9 0.599 0.544 0.520 +23.36 3.99 10 2 58.90/ 59.40
3 3 0.798 0.840 0.835 +22.53 4.26 14 2 61.70/ 61.70
#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 $$
1 28.060404 2
2 23.361895 2
3 22.530760 2
$$
SET #1 of 12 TRIAL #21 of 38
----------------------------
Search Euler = 41.3 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6981
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2697 (10.24)
Highest Score (Z-score): 70.4013 (5.09)
Lowest Score (Z-score): -24.8333 (-4.21)
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 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 0.199 0.531 1.000 70.9878 5.15
2 0.403 0.002 0.998 59.0256 3.98
3 0.464 0.203 0.781 58.9967 3.98
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.987827
2 59.025621
3 58.996711
4 58.821317
5 58.746871
6 58.730224
7 57.806614
8 57.568626
9 57.504085
10 55.554020
11 55.342406
12 54.731021
13 54.633934
14 54.377123
15 54.145149
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #21 of 38
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #21 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.199 0.531 1.000 +35.38 5.15 0 1 70.99/ 70.99
2 8 0.832 0.497 0.011 +23.41 3.84 7 2 57.57/ 57.81
3 11 0.712 0.000 0.999 +23.16 3.62 10 1 55.34/ 55.34
#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 $$
1 35.378214 1
2 23.409980 2
3 23.157106 1
$$
SET #1 of 12 TRIAL #22 of 38
----------------------------
Search Euler = 39.8 50.9 213.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.308
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.9276 (10.01)
Highest Score (Z-score): 56.8799 (3.79)
Lowest Score (Z-score): -16.0079 (-3.49)
Finding symmetry equivalents...
Done
710 unique interpolated peaks in FTF
Storing points...
Done
710 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.125 0.844 0.925 57.7770 3.88
2 0.126 0.846 0.926 57.5686 3.86
3 0.447 0.844 0.317 56.2571 3.73
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.776983
2 57.568609
3 56.257118
4 55.140985
5 55.129773
6 54.928868
7 54.694032
8 54.505438
9 53.786531
10 53.126807
11 53.115819
12 52.663168
13 52.638143
14 52.546373
15 52.470272
16 52.323993
17 51.951757
18 51.933923
19 51.729206
20 51.483057
21 51.354134
22 51.201837
23 51.098934
24 50.937245
25 50.849236
26 50.739509
27 50.665305
28 50.579224
29 50.493039
30 50.414601
31 50.335261
32 50.284945
33 50.189705
34 50.138553
35 49.922561
36 49.610771
37 49.522535
38 49.344699
39 49.189942
40 49.162888
41 49.131329
42 49.106079
43 49.051069
44 48.964023
45 48.914033
46 48.908049
47 48.869494
48 48.835548
49 48.802482
50 48.699551
51 48.181493
52 48.072655
53 47.999573
54 47.993896
55 47.914050
56 47.816347
57 47.757434
58 47.678027
59 47.590798
60 47.556178
61 47.523667
62 47.492898
63 47.441824
64 47.434400
65 47.417060
66 47.331719
67 47.321302
68 47.319104
69 47.197414
70 47.172456
71 47.142750
72 47.105223
73 47.003926
74 46.631457
75 46.612540
76 46.590538
77 46.553574
78 46.458223
79 46.344649
80 46.176504
81 46.165510
82 45.697285
83 45.655325
84 45.590608
85 45.473951
86 45.405936
87 45.259745
88 45.247604
89 45.173769
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #22 of 38
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #22 of 38
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.125 0.844 0.925 +24.61 3.88 0 2 57.78/ 57.78
2 5 0.597 0.821 0.848 +22.28 3.62 10 1 55.13/ 55.13
3 6 0.341 0.009 0.469 +22.10 3.60 14 1 54.93/ 54.93
#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 $$
1 24.605651 2
2 22.282809 1
3 22.101721 1
$$
SET #1 of 12 TRIAL #23 of 38
----------------------------
Search Euler = 211.3 146.8 121.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8992 (10.50)
Highest Score (Z-score): 67.4258 (4.91)
Lowest Score (Z-score): -23.2644 (-3.73)
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 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 0.486 0.498 0.001 68.3989 5.00
2 0.177 0.958 0.969 60.5172 4.25
3 0.176 0.958 0.969 60.3649 4.23
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.398931
2 60.517192
3 60.364892
4 60.193820
5 59.781756
6 59.718755
7 58.045021
8 57.551048
9 57.549982
10 57.439170
11 57.330326
12 57.033435
13 56.869716
14 56.599342
15 56.463851
16 56.201457
17 54.706248
18 54.662733
19 54.626280
20 54.610276
21 53.641135
22 53.638539
23 52.603547
24 52.122690
25 52.073330
26 51.830924
27 51.830498
28 51.652450
29 51.617403
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #23 of 38
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #23 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.486 0.498 0.001 +30.43 5.00 0 1 68.40/ 68.40
2 5 0.246 0.507 0.995 +24.45 4.18 5 3 59.78/ 60.19
3 3 0.176 0.958 0.969 +22.48 4.23 10 2 60.36/ 60.52
#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 $$
1 30.432713 1
2 24.451175 3
3 22.479520 2
$$
SET #1 of 12 TRIAL #24 of 38
----------------------------
Search Euler = 125.1 124.0 10.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.8349 (9.85)
Highest Score (Z-score): 70.857 (5.18)
Lowest Score (Z-score): -19.979 (-4.04)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.041 0.516 0.989 71.9228 5.29
2 0.042 0.517 0.990 71.8491 5.28
3 0.304 0.973 0.485 62.8286 4.37
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.922769
2 71.849104
3 62.828573
4 62.736482
5 62.538454
6 60.135983
7 56.930725
8 56.642966
9 56.341510
10 55.740660
11 55.671202
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #24 of 38
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #24 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.041 0.516 0.989 +40.11 5.29 0 2 71.92/ 71.92
2 3 0.304 0.973 0.485 +25.42 4.37 13 3 62.83/ 62.83
3 5 0.830 0.492 0.491 +24.45 4.34 14 1 62.54/ 62.54
#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 $$
1 40.106568 2
2 25.420472 3
3 24.450234 1
$$
SET #1 of 12 TRIAL #25 of 38
----------------------------
Search Euler = 128.0 39.0 328.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5823 (10.20)
Highest Score (Z-score): 64.9812 (4.65)
Lowest Score (Z-score): -20.494 (-3.73)
Finding symmetry equivalents...
Done
697 unique interpolated peaks in FTF
Storing points...
Done
697 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.365 0.005 0.499 65.5047 4.70
2 0.597 0.019 0.494 65.4399 4.69
3 0.369 0.009 0.500 65.1190 4.66
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.504682
2 65.439904
3 65.119024
4 62.273378
5 62.121127
6 58.233626
7 57.382095
8 57.379878
9 57.249777
10 57.158578
11 57.135494
12 56.009921
13 55.309490
14 55.075999
15 55.057964
16 54.182752
17 53.963011
18 53.939977
19 53.730208
20 53.713520
21 53.468563
22 53.428707
23 53.408827
24 53.331795
25 52.692584
26 52.602816
27 52.372172
28 52.308919
29 52.229162
30 51.916255
31 51.903954
32 51.513648
33 51.237750
34 51.062481
35 50.745982
36 50.504169
37 50.384763
38 50.325573
39 50.048671
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #25 of 38
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #25 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.597 0.019 0.494 +32.48 4.69 0 1 65.44/ 65.44
2 1 0.365 0.005 0.499 +28.95 4.70 5 2 65.50/ 65.50
3 9 0.631 0.222 0.770 +24.28 3.89 8 2 57.25/ 57.38
#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 $$
1 32.475501 1
2 28.950332 2
3 24.280682 2
$$
SET #1 of 12 TRIAL #26 of 38
----------------------------
Search Euler = 68.5 99.8 169.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4417
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7628 (10.10)
Highest Score (Z-score): 64.5391 (4.73)
Lowest Score (Z-score): -25.8442 (-4.22)
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 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 0.585 0.715 0.129 65.5882 4.83
2 0.550 0.926 0.778 59.0841 4.19
3 0.550 0.926 0.779 59.0143 4.18
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.588152
2 59.084125
3 59.014337
4 55.527478
5 55.422177
6 55.377755
7 53.495253
8 52.912671
9 51.946701
10 51.769298
11 51.125878
12 51.000027
13 50.804698
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #26 of 38
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #26 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.585 0.715 0.129 +35.60 4.83 0 1 65.59/ 65.59
2 7 0.189 0.052 0.620 +23.23 3.64 15 1 53.50/ 53.50
3 2 0.550 0.926 0.778 +22.06 4.19 11 2 59.08/ 59.08
#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 $$
1 35.604002 1
2 23.233713 1
3 22.060889 2
$$
SET #1 of 12 TRIAL #27 of 38
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0908 (10.46)
Highest Score (Z-score): 62.2949 (4.22)
Lowest Score (Z-score): -23.4468 (-3.97)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.473 0.515 0.014 62.8167 4.27
2 0.476 0.517 0.014 62.6704 4.26
3 0.972 0.512 0.986 61.0685 4.11
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.816720
2 62.670410
3 61.068467
4 57.487520
5 57.475813
6 57.188457
7 57.141223
8 56.070819
9 55.844933
10 55.830620
11 54.311063
12 54.116632
13 53.626248
14 53.535558
15 53.017561
16 52.775960
17 52.612223
18 52.487596
19 51.812503
20 51.782663
21 51.669186
22 51.620063
23 51.554086
24 51.435501
25 51.426124
26 51.367946
27 51.288931
28 51.227955
29 51.074316
30 50.863536
31 50.667227
32 50.508112
33 50.285538
34 50.108798
35 50.062591
36 49.980859
37 49.942876
38 49.865233
39 49.863978
40 49.856246
41 49.783672
42 49.738721
43 49.699834
44 49.692751
45 49.605858
46 49.498724
47 49.439503
48 49.411761
49 49.347357
50 49.299262
51 49.235921
52 49.227739
53 49.072241
54 48.854417
55 48.822835
56 48.644643
57 48.583145
58 48.474632
59 48.290203
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #27 of 38
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #27 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.476 0.517 0.014 +21.97 4.26 0 2 62.67/ 62.82
2 3 0.972 0.512 0.986 +19.76 4.11 10 1 61.07/ 61.07
3 8 0.710 0.021 0.388 +19.58 3.63 11 2 56.07/ 56.07
#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 $$
1 21.968640 2
2 19.762986 1
3 19.578043 2
$$
SET #1 of 12 TRIAL #28 of 38
----------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.38 (10.22)
Highest Score (Z-score): 70.9925 (5.24)
Lowest Score (Z-score): -23.2022 (-3.97)
Finding symmetry equivalents...
Done
704 unique interpolated peaks in FTF
Storing points...
Done
704 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.288 0.998 0.495 71.2433 5.27
2 0.801 0.838 0.832 66.0629 4.76
3 0.803 0.840 0.832 65.9708 4.75
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.243293
2 66.062865
3 65.970809
4 61.547731
5 61.359206
6 58.706164
7 58.619988
8 57.133881
9 56.930538
10 55.335405
11 54.867140
12 54.864530
13 54.839889
14 54.156596
15 53.762023
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #28 of 38
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #28 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.288 0.998 0.495 +35.54 5.27 0 1 71.24/ 71.24
2 2 0.801 0.838 0.832 +25.62 4.76 14 2 66.06/ 66.06
3 7 0.957 0.056 0.016 +21.40 4.03 15 2 58.62/ 58.71
#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 $$
1 35.536843 1
2 25.622620 2
3 21.399572 2
$$
SET #1 of 12 TRIAL #29 of 38
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4561
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4062 (10.11)
Highest Score (Z-score): 62.621 (4.37)
Lowest Score (Z-score): -20.9839 (-3.90)
Finding symmetry equivalents...
Done
756 unique interpolated peaks in FTF
Storing points...
Done
756 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.801 0.835 0.836 63.6747 4.48
2 0.802 0.835 0.837 63.5822 4.47
3 0.038 0.514 0.988 63.2431 4.43
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.674696
2 63.582172
3 63.243140
4 63.100608
5 60.503790
6 60.493000
7 60.445675
8 58.469805
9 57.696310
10 56.961852
11 55.474015
12 54.977290
13 54.478760
14 53.565811
15 53.553869
16 53.088068
17 53.007142
18 52.560443
19 52.402913
20 52.198104
21 51.774865
22 50.721022
23 50.525810
24 50.414657
25 49.376290
26 49.201628
27 49.195680
28 49.135832
29 49.109287
30 49.050327
31 49.033363
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #29 of 38
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #29 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 6 0.279 0.989 0.497 +27.65 4.16 0 2 60.49/ 60.49
2 4 0.037 0.513 0.987 +27.60 4.42 14 2 63.10/ 63.24
3 7 0.952 0.036 0.016 +24.69 4.16 15 3 60.45/ 60.50
#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 $$
1 27.652526 2
2 27.603218 2
3 24.690669 3
$$
SET #1 of 12 TRIAL #30 of 38
----------------------------
Search Euler = 229.4 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0531
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7152 (10.52)
Highest Score (Z-score): 66.1526 (4.70)
Lowest Score (Z-score): -24.9773 (-3.96)
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 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 0.478 0.512 0.009 67.0124 4.78
2 0.475 0.509 0.008 66.9115 4.77
3 0.970 0.517 0.992 61.5598 4.26
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.012447
2 66.911528
3 61.559778
4 61.167388
5 56.775042
6 56.327699
7 56.235530
8 55.790789
9 55.778837
10 55.700243
11 55.449675
12 55.147570
13 54.862570
14 54.021535
15 53.599512
16 53.506217
17 53.262893
18 53.200571
19 53.024202
20 52.912709
21 52.311155
22 51.869914
23 51.829509
24 51.015431
25 50.953265
26 50.904063
27 50.750744
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #30 of 38
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #30 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.478 0.512 0.009 +27.75 4.78 0 2 67.01/ 67.01
2 3 0.970 0.517 0.992 +20.74 4.26 10 2 61.56/ 61.56
3 9 0.265 0.511 0.002 +18.19 3.71 4 3 55.78/ 56.33
#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 $$
1 27.751974 2
2 20.743954 2
3 18.192019 3
$$
SET #1 of 12 TRIAL #31 of 38
----------------------------
Search Euler = 123.6 129.8 29.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.108
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6161 (10.10)
Highest Score (Z-score): 69.7951 (5.27)
Lowest Score (Z-score): -20.5203 (-3.68)
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 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 0.286 0.994 0.493 70.9441 5.38
2 0.282 0.993 0.494 70.5214 5.34
3 0.802 0.840 0.827 64.1589 4.71
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.944139
2 70.521383
3 64.158852
4 59.520998
5 58.808264
6 56.884018
7 56.720075
8 55.093725
9 55.005955
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #31 of 38
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #31 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.282 0.993 0.494 +36.79 5.34 0 2 70.52/ 70.94
2 3 0.802 0.840 0.827 +26.85 4.71 14 1 64.16/ 64.16
3 4 0.811 0.236 0.054 +22.90 4.25 15 1 59.52/ 59.52
#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 $$
1 36.790389 2
2 26.846973 1
3 22.901189 1
$$
SET #1 of 12 TRIAL #32 of 38
----------------------------
Search Euler = 28.5 49.2 224.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2384
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0943 (10.06)
Highest Score (Z-score): 59.3571 (4.20)
Lowest Score (Z-score): -24.46 (-4.13)
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 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 0.858 0.477 0.977 59.5924 4.23
2 0.504 0.938 0.011 57.3823 4.01
3 0.505 0.942 0.012 57.1837 3.99
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.592430
2 57.382257
3 57.183706
4 56.177843
5 56.119195
6 55.565253
7 54.396764
8 54.213700
9 53.577470
10 53.394208
11 53.007148
12 52.919198
13 52.909648
14 52.648792
15 52.231959
16 52.227456
17 51.880704
18 51.678766
19 51.620628
20 51.458710
21 51.097045
22 50.893338
23 50.769951
24 50.622396
25 50.599342
26 50.480998
27 50.427057
28 50.392878
29 50.296844
30 50.235159
31 50.220167
32 49.894689
33 49.473407
34 49.350798
35 49.113438
36 49.026318
37 49.022396
38 48.823077
39 48.265656
40 47.953559
41 47.919763
42 47.813919
43 47.757218
44 47.744847
45 47.684511
46 47.681490
47 47.672177
48 47.663817
49 47.575564
50 47.529296
51 47.516836
52 47.285850
53 47.241817
54 47.167128
55 47.059753
56 47.058051
57 47.003497
58 46.924818
59 46.862412
60 46.695364
61 46.649119
62 46.548189
63 46.543900
64 46.508752
65 46.420803
66 46.063405
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #32 of 38
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #32 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.858 0.477 0.977 +27.40 4.23 0 1 59.59/ 59.59
2 2 0.504 0.938 0.011 +24.24 4.01 10 3 57.38/ 57.38
3 4 0.565 0.833 0.777 +23.57 3.89 11 3 56.18/ 56.18
#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 $$
1 27.395304 1
2 24.235155 3
3 23.570060 3
$$
SET #1 of 12 TRIAL #33 of 38
----------------------------
Search Euler = 36.8 34.8 227.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2871
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.7498 (9.67)
Highest Score (Z-score): 61.2535 (4.29)
Lowest Score (Z-score): -16.1962 (-3.72)
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 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 0.613 0.904 0.786 61.9462 4.36
2 0.614 0.903 0.788 61.8509 4.35
3 0.614 0.906 0.787 61.8060 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.946206
2 61.850936
3 61.806027
4 60.266961
5 60.202435
6 58.989290
7 58.789894
8 58.016387
9 57.150694
10 56.966381
11 54.911824
12 54.871840
13 54.386578
14 54.293461
15 54.164288
16 54.109626
17 54.055227
18 53.928252
19 53.912917
20 53.640237
21 53.317675
22 53.045916
23 52.269833
24 51.572500
25 51.410304
26 51.383089
27 51.342267
28 50.965155
29 50.796891
30 50.711227
31 50.700038
32 50.641217
33 50.629075
34 50.593314
35 50.560629
36 50.542210
37 50.286897
38 50.117318
39 49.921912
40 49.822935
41 49.730695
42 49.712399
43 49.657383
44 49.616658
45 49.527174
46 49.502329
47 49.469929
48 49.349802
49 49.056599
50 48.986429
51 48.940794
52 48.569658
53 48.526501
54 48.492914
55 48.485696
56 48.462063
57 48.381201
58 48.380007
59 48.329313
60 48.311975
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #33 of 38
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #33 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 9 0.813 0.795 0.931 +27.11 3.87 0 2 57.15/ 57.15
2 5 0.639 0.545 0.119 +25.38 4.18 8 3 60.20/ 60.27
3 7 0.171 0.949 0.172 +25.22 4.04 8 2 58.79/ 58.99
#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 $$
1 27.109814 2
2 25.381465 3
3 25.219686 2
$$
SET #1 of 12 TRIAL #34 of 38
----------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9609 (10.35)
Highest Score (Z-score): 66.8326 (5.01)
Lowest Score (Z-score): -30.2905 (-4.37)
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 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 0.504 0.990 67.5653 5.08
2 0.358 0.001 0.493 64.7581 4.81
3 0.360 0.003 0.494 64.3695 4.77
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.565291
2 64.758144
3 64.369529
4 62.142360
5 62.137853
6 61.247773
7 61.140811
8 60.818078
9 60.268597
10 55.453417
11 55.222847
12 54.808196
13 54.563076
14 54.253309
15 53.351538
16 52.992163
17 51.772375
18 51.444011
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #34 of 38
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #34 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.836 0.504 0.990 +33.60 5.08 0 1 67.57/ 67.57
2 2 0.358 0.001 0.493 +28.33 4.81 14 2 64.76/ 64.76
3 9 0.600 0.015 0.492 +25.73 4.38 14 4 60.27/ 61.25
#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 $$
1 33.599171 1
2 28.333550 2
3 25.725695 4
$$
SET #1 of 12 TRIAL #35 of 38
----------------------------
Search Euler = 319.8 147.1 41.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.202
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7869 (10.08)
Highest Score (Z-score): 55.624 (3.85)
Lowest Score (Z-score): -26.8786 (-4.33)
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 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 0.421 0.884 0.737 56.2357 3.91
2 0.402 0.892 0.720 54.9817 3.79
3 0.720 0.023 0.948 54.7581 3.77
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.235721
2 54.981748
3 54.758068
4 54.432531
5 54.383785
6 54.249501
7 54.242530
8 53.324068
9 53.147976
10 53.038983
11 52.984963
12 52.241063
13 51.909498
14 51.779123
15 51.726499
16 51.196606
17 50.981498
18 50.914636
19 50.841595
20 50.260942
21 49.872472
22 49.853580
23 49.726026
24 49.665413
25 49.600271
26 49.592730
27 49.361309
28 49.102988
29 48.953502
30 48.910999
31 48.212967
32 47.992943
33 47.927263
34 47.866227
35 47.851694
36 47.793391
37 47.639249
38 47.525199
39 47.441591
40 47.380986
41 47.356332
42 47.328204
43 47.256243
44 47.254092
45 47.106804
46 47.086510
47 46.885650
48 46.774849
49 46.707139
50 46.703413
51 46.554476
52 46.535375
53 46.494498
54 46.464232
55 46.334597
56 46.059025
57 45.942066
58 45.826521
59 45.765719
60 45.574883
61 45.514932
62 45.403579
63 45.310648
64 45.282627
65 45.265885
66 45.139158
67 45.106873
68 45.071117
69 45.001461
70 44.993598
71 44.982965
72 44.923554
73 44.865187
74 44.841071
75 44.772625
76 44.719512
77 44.719398
78 44.703498
79 44.546888
80 44.536072
81 44.318791
82 44.291301
83 44.277124
84 44.251515
85 44.155457
86 44.151331
87 44.133916
88 44.103833
89 44.079618
90 44.072142
91 44.060471
92 44.054156
93 44.046775
94 44.028488
95 43.920835
96 43.876787
97 43.851785
98 43.816017
99 43.803168
100 43.749811
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #35 of 38
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #35 of 38
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.421 0.884 0.737 +21.70 3.91 0 3 56.24/ 56.24
2 7 0.878 0.420 0.419 +21.70 3.72 12 2 54.24/ 54.38
3 3 0.720 0.023 0.948 +19.66 3.77 7 1 54.76/ 54.76
#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 $$
1 21.697959 3
2 21.695325 2
3 19.655886 1
$$
SET #1 of 12 TRIAL #36 of 38
----------------------------
Search Euler = 36.2 25.1 227.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0924 (9.72)
Highest Score (Z-score): 55.7821 (3.88)
Lowest Score (Z-score): -18.8023 (-3.80)
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 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 0.156 0.913 0.369 56.2410 3.93
2 0.164 0.916 0.369 55.9479 3.90
3 0.362 0.950 0.121 55.0760 3.81
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.240980
2 55.947857
3 55.075964
4 54.924368
5 53.997332
6 53.978064
7 53.883969
8 53.831417
9 53.816000
10 52.726940
11 52.451526
12 52.000695
13 51.991062
14 50.449030
15 50.388697
16 49.666165
17 48.973073
18 48.835924
19 48.821050
20 48.741031
21 48.722299
22 48.699065
23 48.595354
24 48.585404
25 48.583317
26 48.521217
27 48.274196
28 48.239178
29 48.203163
30 48.131829
31 48.101590
32 48.052181
33 47.833723
34 47.820674
35 47.797914
36 47.600145
37 47.583455
38 47.451870
39 47.399691
40 47.345621
41 47.333239
42 47.272841
43 47.228330
44 47.213840
45 47.154243
46 47.149057
47 47.123195
48 47.088464
49 47.056007
50 47.043092
51 46.892454
52 46.859726
53 46.826903
54 46.819876
55 46.785974
56 46.685109
57 46.593914
58 46.539002
59 46.395660
60 46.048109
61 45.869610
62 45.766840
63 45.499523
64 45.490563
65 45.484697
66 45.476532
67 45.433839
68 45.394092
69 45.389848
70 45.248022
71 44.909232
72 44.810232
73 44.706912
74 44.648109
75 44.609125
76 44.598957
77 44.573097
78 44.356204
79 44.356042
80 44.332190
81 44.233989
82 44.154738
83 44.100568
84 44.059935
85 44.000396
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #36 of 38
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #36 of 38
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.156 0.913 0.369 +19.46 3.93 0 2 56.24/ 56.24
2 13 0.402 0.066 0.901 +19.00 3.49 14 4 51.99/ 52.00
3 3 0.362 0.950 0.121 +18.25 3.81 8 2 55.08/ 55.08
#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 $$
1 19.456492 2
2 19.000306 4
3 18.251126 2
$$
SET #1 of 12 TRIAL #37 of 38
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3492
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4147 (10.60)
Highest Score (Z-score): 64.1589 (4.69)
Lowest Score (Z-score): -30.0684 (-4.20)
Finding symmetry equivalents...
Done
663 unique interpolated peaks in FTF
Storing points...
Done
663 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.475 0.521 0.014 64.7954 4.75
2 0.477 0.523 0.014 64.6334 4.74
3 0.979 0.527 0.993 62.0743 4.50
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.795366
2 64.633360
3 62.074263
4 62.069848
5 56.227803
6 55.295750
7 54.966208
8 54.823587
9 54.739652
10 54.420736
11 54.265408
12 54.245615
13 54.075092
14 53.550621
15 52.846737
16 52.012023
17 51.846158
18 51.834702
19 51.547565
20 50.633144
21 50.166529
22 49.277431
23 49.228753
24 49.208504
25 48.991233
26 48.971975
27 48.862604
28 48.635670
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #37 of 38
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #37 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.477 0.523 0.014 +25.08 4.74 0 2 64.63/ 64.80
2 3 0.979 0.527 0.993 +22.36 4.50 10 2 62.07/ 62.07
3 9 0.178 0.531 0.994 +18.96 3.81 6 1 54.74/ 54.74
#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 $$
1 25.075313 2
2 22.359835 2
3 18.962771 1
$$
SET #1 of 12 TRIAL #38 of 38
----------------------------
Search Euler = 153.0 44.5 303.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8954
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0322 (10.07)
Highest Score (Z-score): 65.3934 (4.90)
Lowest Score (Z-score): -20.306 (-3.61)
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 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 0.111 0.521 0.986 66.6167 5.02
2 0.292 0.888 0.421 59.8651 4.35
3 0.289 0.885 0.419 59.3574 4.30
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.616677
2 59.865056
3 59.357392
4 55.934453
5 54.663954
6 54.577244
7 54.408408
8 53.736216
9 53.402854
10 51.023089
11 50.899443
12 50.694086
13 50.581227
14 50.535026
15 50.445988
16 50.428370
17 50.179554
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #38 of 38
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 TRIAL #38 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.111 0.521 0.986 +28.97 5.02 0 1 66.62/ 66.62
2 3 0.289 0.885 0.419 +22.09 4.30 12 2 59.36/ 59.87
3 6 0.109 0.337 0.071 +21.25 3.83 5 3 54.58/ 54.66
#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 $$
1 28.972542 1
2 22.091154 2
3 21.247117 3
$$
-----------------------------
TRANSLATION FUNCTION #2 OF 12
-----------------------------
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Set #2: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 23 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 237.1 63.9 195.9 autoMR
3 55.8 70.8 196.0 autoMR
4 243.5 67.4 188.0 autoMR
5 231.3 58.8 200.0 autoMR
6 49.6 83.9 179.2 autoMR
7 49.3 132.9 149.8 autoMR
8 132.9 42.4 319.5 autoMR
9 117.8 109.8 11.8 autoMR
10 297.6 104.2 9.1 autoMR
11 233.2 52.2 200.9 autoMR
12 135.5 47.6 324.3 autoMR
13 115.5 107.6 0.7 autoMR
14 229.4 138.4 145.8 autoMR
15 137.9 44.2 310.0 autoMR
16 59.5 99.1 167.0 autoMR
17 242.2 80.3 186.8 autoMR
18 326.6 147.9 55.6 autoMR
19 46.2 44.1 214.8 autoMR
20 131.6 134.3 35.3 autoMR
21 220.6 137.4 143.0 autoMR
22 41.3 136.6 140.1 autoMR
23 301.2 80.0 346.2 autoMR
SET #2 of 12 TRIAL #1 of 23
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 89.6987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 24.7774 (10.42)
Highest Score (Z-score): 66.1768 (3.97)
Lowest Score (Z-score): -16.349 (-3.95)
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 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 0.901 0.509 0.488 66.9048 4.04
2 0.904 0.936 0.091 65.9029 3.95
3 0.379 0.014 0.520 65.6631 3.92
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.904837
2 65.902948
3 65.663088
4 64.293812
5 64.064852
6 63.438089
7 63.120565
8 62.994695
9 61.802168
10 61.712449
11 61.656283
12 61.615540
13 61.590935
14 61.493823
15 61.241221
16 60.823369
17 60.822536
18 60.788910
19 60.640110
20 60.443111
21 60.436067
22 60.281116
23 60.153796
24 60.067332
25 60.036013
26 59.798786
27 59.411223
28 59.189757
29 59.169059
30 59.095777
31 59.055483
32 58.932247
33 58.400091
34 58.298995
35 58.033251
36 57.889595
37 57.850912
38 57.802030
39 57.764702
40 57.762565
41 57.702640
42 57.689285
43 57.589131
44 57.575725
45 57.390120
46 57.345422
47 57.211188
48 57.211164
49 57.133927
50 56.864206
51 56.854663
52 56.773050
53 56.537426
54 56.081916
55 56.060110
56 55.975102
57 55.921074
58 55.837958
59 55.766665
60 55.700995
61 55.678769
62 55.645549
63 55.565446
64 55.524099
65 55.293615
66 55.213646
67 54.869150
68 54.789447
69 54.429825
70 54.310480
71 54.270675
72 54.265299
73 54.105135
74 53.990473
75 53.789944
76 53.717039
77 53.664137
78 53.497453
79 53.469819
80 53.459537
81 53.394343
82 53.388567
83 53.362688
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #1 of 23
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.379 0.014 0.520 +27.07 3.92 0 2 65.66/ 65.66
2 2 0.904 0.936 0.091 +25.39 3.95 14 2 65.90/ 65.90
3 8 0.346 0.517 0.144 +25.03 3.67 13 1 62.99/ 62.99
#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 $$
1 27.065250 2
2 25.390739 2
3 25.025679 1
$$
SET #2 of 12 TRIAL #2 of 23
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.7408
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.5086 (10.06)
Highest Score (Z-score): 66.252 (4.35)
Lowest Score (Z-score): -18.454 (-4.07)
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 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 0.010 0.017 0.000 67.2329 4.45
2 0.012 0.018 0.001 66.9815 4.42
3 0.239 0.020 0.507 65.9365 4.32
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.232898
2 66.981512
3 65.936549
4 63.479817
5 63.200655
6 61.923351
7 61.638692
8 61.409647
9 59.914773
10 59.708845
11 59.682168
12 59.444949
13 57.148281
14 57.060130
15 56.573383
16 56.563781
17 56.209951
18 56.023461
19 55.868827
20 55.662443
21 55.522810
22 55.154461
23 54.752026
24 54.663114
25 54.623463
26 54.289206
27 54.201706
28 53.879122
29 53.844604
30 53.767147
31 53.735507
32 53.512632
33 53.497645
34 53.437588
35 52.989055
36 52.870576
37 52.825328
38 52.805905
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #2 of 23
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.239 0.020 0.507 +29.47 4.32 0 1 65.94/ 65.94
2 2 0.012 0.018 0.001 +28.31 4.42 14 2 66.98/ 67.23
3 7 0.733 0.010 0.521 +28.03 3.89 10 2 61.64/ 63.20
#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 $$
1 29.470076 1
2 28.311669 2
3 28.032993 2
$$
SET #2 of 12 TRIAL #3 of 23
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.9517
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.7151 (10.54)
Highest Score (Z-score): 70.8725 (4.66)
Lowest Score (Z-score): -21.2441 (-4.08)
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 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 0.425 0.989 0.003 71.2223 4.70
2 0.424 0.987 0.002 71.0011 4.68
3 0.904 0.503 0.491 69.0587 4.49
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.222271
2 71.001113
3 69.058669
4 65.683409
5 64.797524
6 64.782896
7 64.749053
8 63.430225
9 63.241660
10 62.959604
11 62.798591
12 62.775867
13 62.747654
14 62.124355
15 62.095971
16 62.031850
17 61.965752
18 61.059107
19 60.893643
20 58.732932
21 58.703538
22 58.702954
23 58.058063
24 57.872972
25 57.682494
26 57.458607
27 57.245844
28 57.240813
29 57.212993
30 57.194048
31 56.935418
32 56.150517
33 56.145207
34 56.050770
35 55.890029
36 55.871477
37 55.778213
38 55.631714
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #3 of 23
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.084 0.959 0.509 +29.27 4.17 0 2 65.68/ 65.68
2 11 0.348 0.486 0.146 +26.77 3.90 14 2 62.80/ 62.80
3 3 0.904 0.503 0.491 +26.46 4.49 8 1 69.06/ 69.06
#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 $$
1 29.272319 2
2 26.774016 2
3 26.459954 1
$$
SET #2 of 12 TRIAL #4 of 23
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.4124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.7833 (10.02)
Highest Score (Z-score): 70.9706 (4.81)
Lowest Score (Z-score): -14.044 (-3.68)
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 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 0.011 0.026 0.016 71.3676 4.85
2 0.750 0.011 0.512 70.7642 4.79
3 0.788 0.848 0.219 61.7879 3.89
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.367650
2 70.764183
3 61.787881
4 61.724273
5 60.641472
6 60.524963
7 59.613099
8 59.508048
9 59.453479
10 59.112593
11 58.944747
12 58.626370
13 58.334873
14 58.093195
15 57.927531
16 57.869361
17 56.277350
18 56.153072
19 55.965399
20 55.889626
21 55.841456
22 55.816362
23 55.675682
24 55.626621
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #4 of 23
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.750 0.011 0.512 +33.00 4.79 0 1 70.76/ 70.76
2 11 0.318 0.317 0.228 +27.16 3.61 13 2 58.94/ 59.11
3 1 0.011 0.026 0.016 +26.29 4.85 14 1 71.37/ 71.37
#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 $$
1 32.997648 1
2 27.161286 2
3 26.285366 1
$$
SET #2 of 12 TRIAL #5 of 23
---------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.2989
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.6469 (9.93)
Highest Score (Z-score): 67.7413 (4.74)
Lowest Score (Z-score): -26.1254 (-4.71)
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 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 0.349 0.514 0.006 68.0021 4.77
2 0.738 0.010 0.532 61.2296 4.09
3 0.018 0.014 0.991 60.7052 4.03
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.002092
2 61.229627
3 60.705177
4 60.690239
5 60.582643
6 59.058864
7 58.226519
8 58.046906
9 57.893791
10 57.015764
11 56.515667
12 56.493586
13 55.457961
14 55.410465
15 54.695861
16 54.426051
17 54.072255
18 53.960706
19 53.556720
20 53.191263
21 53.107589
22 53.038131
23 52.885091
24 52.822105
25 52.689034
26 52.666828
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #5 of 23
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.349 0.514 0.006 +32.24 4.77 0 1 68.00/ 68.00
2 2 0.738 0.010 0.532 +29.01 4.09 14 1 61.23/ 61.23
3 4 0.847 0.520 0.003 +24.83 4.03 10 1 60.69/ 60.69
#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 $$
1 32.236117 1
2 29.013436 1
3 24.832163 1
$$
SET #2 of 12 TRIAL #6 of 23
---------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6597
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.3224 (9.94)
Highest Score (Z-score): 67.8625 (4.68)
Lowest Score (Z-score): -18.2684 (-3.98)
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 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 0.198 0.507 0.010 68.1755 4.71
2 0.197 0.507 0.009 67.9798 4.69
3 0.991 0.029 0.479 65.3418 4.43
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.175526
2 67.979757
3 65.341770
4 65.285968
5 64.371070
6 64.283320
7 59.214122
8 57.443123
9 57.110986
10 56.606942
11 56.369318
12 56.242344
13 56.117214
14 55.432318
15 55.321290
16 54.882334
17 54.039583
18 54.036503
19 53.980520
20 53.894648
21 53.721736
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 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 #2 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.198 0.507 0.010 +32.08 4.71 0 2 68.18/ 68.18
2 5 0.349 0.487 0.151 +29.32 4.33 5 2 64.37/ 64.37
3 3 0.991 0.029 0.479 +26.19 4.43 14 2 65.34/ 65.34
#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 $$
1 32.079753 2
2 29.322787 2
3 26.186508 2
$$
SET #2 of 12 TRIAL #7 of 23
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.2802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0559 (10.03)
Highest Score (Z-score): 67.9978 (4.88)
Lowest Score (Z-score): -18.853 (-3.78)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.522 0.016 0.511 68.3857 4.92
2 0.519 0.014 0.510 68.0783 4.89
3 0.090 0.935 0.082 57.8619 3.87
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.385725
2 68.078271
3 57.861943
4 57.644554
5 57.522095
6 55.433964
7 55.237516
8 55.187896
9 55.025449
10 54.589673
11 54.509320
12 54.434381
13 54.169030
14 54.056567
15 53.996247
16 53.670604
17 53.568148
18 53.419078
19 53.285546
20 53.270390
21 53.243062
22 52.893059
23 52.766448
24 52.396990
25 52.391319
26 52.369582
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #7 of 23
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.522 0.016 0.511 +27.17 4.92 0 2 68.39/ 68.39
2 6 0.664 0.223 0.787 +22.15 3.63 7 2 55.43/ 55.43
3 3 0.090 0.935 0.082 +21.41 3.87 13 1 57.86/ 57.86
#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 $$
1 27.168052 2
2 22.147341 2
3 21.409782 1
$$
SET #2 of 12 TRIAL #8 of 23
---------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6465
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7935 (10.28)
Highest Score (Z-score): 76.2104 (5.78)
Lowest Score (Z-score): -30.6181 (-4.61)
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 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 0.070 0.524 0.999 77.6350 5.92
2 0.979 0.056 0.003 62.2802 4.42
3 0.982 0.059 0.004 62.2612 4.42
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.635042
2 62.280241
3 62.261166
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #8 of 23
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.070 0.524 0.999 +38.01 5.92 0 1 77.64/ 77.64
2 3 0.982 0.059 0.004 +22.18 4.42 9 2 62.26/ 62.28
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 38.006596 1
2 22.181578 2
$$
SET #2 of 12 TRIAL #9 of 23
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.4802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.7936 (10.23)
Highest Score (Z-score): 63.9149 (4.41)
Lowest Score (Z-score): -17.6526 (-3.56)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.444 0.482 0.003 64.0061 4.42
2 0.807 0.513 0.506 61.0517 4.13
3 0.465 0.499 0.005 60.4836 4.07
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.006117
2 61.051699
3 60.483587
4 60.118026
5 58.646738
6 58.493524
7 57.462581
8 57.294889
9 57.211304
10 57.136679
11 57.016928
12 56.951339
13 56.749470
14 56.245415
15 56.078611
16 55.900167
17 55.632167
18 54.863502
19 54.746988
20 54.676763
21 53.787526
22 52.997381
23 52.462197
24 52.226703
25 52.077942
26 51.991774
27 51.924609
28 51.810576
29 51.692808
30 51.681705
31 51.043435
32 51.002503
33 50.786969
34 50.741442
35 50.697805
36 50.697033
37 50.696527
38 50.519980
39 50.505906
40 50.497515
41 50.490695
42 50.468363
43 50.424954
44 50.423669
45 50.173041
46 50.002805
47 49.516853
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #9 of 23
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.767 0.021 0.491 +22.91 4.04 0 1 60.12/ 60.12
2 1 0.444 0.482 0.003 +21.35 4.42 14 2 64.01/ 64.01
3 9 0.999 0.172 0.766 +21.30 3.75 8 2 57.21/ 57.21
#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 $$
1 22.907134 1
2 21.354805 2
3 21.299272 2
$$
SET #2 of 12 TRIAL #10 of 23
----------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1507 (10.07)
Highest Score (Z-score): 74.0635 (5.55)
Lowest Score (Z-score): -18.8408 (-3.67)
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 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 0.339 0.522 0.000 75.2163 5.67
2 0.338 0.522 0.999 74.8666 5.63
3 0.106 0.538 0.998 67.3202 4.88
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.216295
2 74.866644
3 67.320176
4 67.230923
5 64.148117
6 57.118822
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #10 of 23
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.338 0.522 0.999 +38.40 5.63 0 2 74.87/ 75.22
2 4 0.107 0.538 0.999 +30.07 4.88 5 2 67.23/ 67.32
3 5 0.839 0.527 0.005 +24.58 4.57 10 1 64.15/ 64.15
#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 $$
1 38.401339 2
2 30.066267 2
3 24.576556 1
$$
SET #2 of 12 TRIAL #11 of 23
----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6096
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.5723 (9.85)
Highest Score (Z-score): 64.2108 (4.53)
Lowest Score (Z-score): -28.0247 (-4.83)
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 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 0.344 0.511 0.010 65.0864 4.62
2 0.341 0.509 0.009 64.9659 4.61
3 0.835 0.511 1.000 63.4963 4.46
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.086375
2 64.965934
3 63.496268
4 63.403498
5 59.888467
6 59.431032
7 59.162281
8 58.755860
9 58.477907
10 57.916443
11 56.624035
12 55.474654
13 55.359379
14 55.267107
15 54.497433
16 54.352568
17 53.673049
18 53.626916
19 53.551688
20 53.458295
21 53.457052
22 53.343597
23 52.903606
24 52.896231
25 52.761614
26 52.689134
27 52.619406
28 52.369946
29 52.291975
30 51.986868
31 51.744807
32 51.727997
33 51.549994
34 51.545053
35 51.452602
36 51.430895
37 51.377548
38 51.026274
39 50.968085
40 50.898746
41 50.721793
42 50.622214
43 50.540167
44 50.517010
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #11 of 23
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.344 0.511 0.010 +27.09 4.62 0 2 65.09/ 65.09
2 3 0.835 0.511 1.000 +25.63 4.46 10 2 63.50/ 63.50
3 11 0.738 0.007 0.536 +24.73 3.76 14 1 56.62/ 56.62
#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 $$
1 27.086287 2
2 25.628590 2
3 24.727441 1
$$
SET #2 of 12 TRIAL #12 of 23
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.532 (10.40)
Highest Score (Z-score): 67.2826 (5.07)
Lowest Score (Z-score): -33.3998 (-4.61)
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 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 0.044 0.510 0.991 69.0293 5.24
2 0.795 0.508 0.995 63.4015 4.70
3 0.139 0.008 0.498 53.2213 3.72
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.029315
2 63.401507
3 53.221317
4 52.654777
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #12 of 23
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.044 0.510 0.991 +33.17 5.24 0 1 69.03/ 69.03
2 2 0.795 0.508 0.995 +25.86 4.70 5 1 63.40/ 63.40
3 3 0.139 0.008 0.498 +16.53 3.72 15 1 53.22/ 53.22
#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 $$
1 33.168267 1
2 25.856546 1
3 16.532132 1
$$
SET #2 of 12 TRIAL #13 of 23
----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.5104 (9.97)
Highest Score (Z-score): 61.6707 (4.33)
Lowest Score (Z-score): -23.633 (-4.23)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.465 0.485 0.994 62.1592 4.38
2 0.266 0.511 0.996 57.2990 3.89
3 0.579 0.713 0.656 56.6905 3.83
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.159184
2 57.298993
3 56.690531
4 56.352427
5 56.309314
6 54.672787
7 54.481760
8 53.964665
9 53.828784
10 53.585112
11 53.511204
12 53.407354
13 53.372714
14 52.637952
15 52.511670
16 52.262720
17 51.917013
18 51.887045
19 51.859157
20 51.750117
21 51.524906
22 50.992073
23 50.727314
24 50.355440
25 50.083814
26 49.957164
27 49.850919
28 49.718993
29 49.711956
30 49.675221
31 49.628884
32 49.534617
33 49.502902
34 49.475196
35 49.458372
36 49.314055
37 49.054533
38 49.013450
39 48.953204
40 48.885772
41 48.807074
42 48.615326
43 48.585172
44 48.494448
45 48.466342
46 48.446659
47 48.385276
48 48.355678
49 48.247221
50 47.990098
51 47.987572
52 47.983914
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #13 of 23
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.465 0.485 0.994 +24.74 4.38 0 1 62.16/ 62.16
2 2 0.266 0.511 0.996 +19.85 3.89 4 1 57.30/ 57.30
3 4 0.854 0.227 0.779 +17.68 3.79 11 1 56.35/ 56.35
#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 $$
1 24.741135 1
2 19.853033 1
3 17.680796 1
$$
SET #2 of 12 TRIAL #14 of 23
----------------------------
Search Euler = 229.4 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.75
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3479 (10.54)
Highest Score (Z-score): 62.4904 (4.57)
Lowest Score (Z-score): -28.8308 (-4.10)
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 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 0.632 0.969 0.935 63.3026 4.65
2 0.627 0.966 0.933 62.6839 4.59
3 0.415 0.500 0.010 60.2405 4.36
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.302600
2 62.683891
3 60.240493
4 52.769621
5 52.394138
6 52.115855
7 51.892482
8 51.686797
9 51.616290
10 51.613247
11 51.070301
12 50.780018
13 50.414108
14 50.266654
15 50.265109
16 49.940171
17 49.919970
18 49.667285
19 49.537027
20 49.137696
21 48.943719
22 48.677846
23 48.275667
24 47.917290
25 47.625307
26 47.589131
27 47.543050
28 47.500721
29 47.486160
30 47.476597
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #14 of 23
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.415 0.500 0.010 +20.03 4.36 0 1 60.24/ 60.24
2 11 0.394 0.355 0.227 +17.66 3.48 7 2 51.07/ 51.62
3 1 0.632 0.969 0.935 +16.99 4.65 9 2 63.30/ 63.30
#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 $$
1 20.029893 1
2 17.662603 2
3 16.985669 2
$$
SET #2 of 12 TRIAL #15 of 23
----------------------------
Search Euler = 137.9 44.2 310.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6298
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6738 (10.27)
Highest Score (Z-score): 61.2767 (4.54)
Lowest Score (Z-score): -34.0271 (-4.74)
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 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 0.077 0.528 0.000 62.5583 4.66
2 0.577 0.704 0.993 54.2056 3.85
3 0.254 0.324 0.212 53.2612 3.76
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.558315
2 54.205642
3 53.261171
4 53.059365
5 52.973885
6 52.886173
7 52.736861
8 51.656742
9 51.581925
10 51.502793
11 51.160787
12 50.886133
13 50.880961
14 50.862398
15 50.742620
16 50.306512
17 50.276141
18 50.213782
19 50.143510
20 50.118746
21 49.977798
22 49.824531
23 49.775453
24 49.753923
25 49.672867
26 49.660182
27 49.446438
28 48.919380
29 48.754673
30 48.611898
31 48.593993
32 48.513531
33 48.128644
34 48.071676
35 47.928572
36 47.841556
37 47.389269
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #15 of 23
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.077 0.528 0.000 +22.56 4.66 0 1 62.56/ 62.56
2 2 0.577 0.704 0.993 +19.51 3.85 9 1 54.21/ 54.21
3 3 0.254 0.324 0.212 +19.07 3.76 9 2 53.26/ 53.26
#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 $$
1 22.564790 1
2 19.510278 1
3 19.074362 2
$$
SET #2 of 12 TRIAL #16 of 23
----------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0768
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5685 (10.20)
Highest Score (Z-score): 57.9944 (4.26)
Lowest Score (Z-score): -28.1066 (-4.18)
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 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 0.382 0.202 0.141 58.1759 4.28
2 0.382 0.202 0.140 57.9840 4.26
3 0.932 0.550 0.006 55.9601 4.06
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.175903
2 57.983973
3 55.960096
4 55.942545
5 55.202356
6 54.903517
7 54.894708
8 54.307947
9 54.297017
10 53.886951
11 53.215351
12 50.729961
13 50.614176
14 50.588821
15 50.155738
16 49.198134
17 48.956585
18 48.230940
19 48.095923
20 47.840135
21 46.799070
22 46.589574
23 46.551192
24 46.311534
25 46.199509
26 46.113375
27 45.631426
28 45.610602
29 45.512958
30 45.499589
31 45.351460
32 45.335661
33 45.305412
34 45.281318
35 45.015728
36 45.008923
37 44.758835
38 44.603356
39 44.526513
40 44.512525
41 44.409603
42 44.330632
43 44.311396
44 44.159332
45 44.015974
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #16 of 23
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.382 0.202 0.140 +22.31 4.26 0 2 57.98/ 58.18
2 10 0.496 0.501 0.030 +20.58 3.86 7 1 53.89/ 53.89
3 3 0.932 0.550 0.006 +19.80 4.06 12 2 55.96/ 55.96
#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 $$
1 22.309622 2
2 20.580148 1
3 19.796295 2
$$
SET #2 of 12 TRIAL #17 of 23
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6446
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5402 (9.99)
Highest Score (Z-score): 58.4425 (4.19)
Lowest Score (Z-score): -22.5502 (-3.91)
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 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 0.310 0.301 0.233 58.9718 4.25
2 0.314 0.304 0.234 58.8100 4.23
3 0.943 0.492 0.494 58.6381 4.21
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.971799
2 58.810039
3 58.638113
4 58.072816
5 58.017512
6 56.767276
7 55.937452
8 55.755156
9 55.456362
10 55.058574
11 54.221838
12 54.070750
13 54.059025
14 53.923084
15 52.743947
16 52.726705
17 52.680355
18 52.514864
19 52.413966
20 52.176189
21 52.017086
22 51.835656
23 51.710529
24 51.538335
25 51.467425
26 51.144082
27 51.006687
28 50.809379
29 50.407468
30 50.332589
31 50.289879
32 50.200796
33 50.093009
34 49.979741
35 49.303655
36 49.047591
37 48.830291
38 48.615886
39 48.574815
40 47.854200
41 47.582697
42 47.557477
43 47.545238
44 47.398525
45 47.365511
46 47.339567
47 47.253914
48 47.100733
49 47.072627
50 47.039846
51 47.023590
52 46.983756
53 46.950526
54 46.901571
55 46.864653
56 46.569099
57 46.309397
58 46.252037
59 46.245552
60 46.103079
61 46.073668
62 45.997684
63 45.916517
64 45.567565
65 45.478586
66 45.382154
67 45.373141
68 45.228294
69 45.185958
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #17 of 23
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.310 0.301 0.233 +27.50 4.25 0 2 58.97/ 58.97
2 4 0.218 0.998 0.501 +24.61 4.16 10 2 58.07/ 58.07
3 3 0.943 0.492 0.494 +22.21 4.21 12 1 58.64/ 58.64
#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 $$
1 27.499047 2
2 24.613749 2
3 22.206887 1
$$
SET #2 of 12 TRIAL #18 of 23
----------------------------
Search Euler = 326.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7932
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1455 (9.78)
Highest Score (Z-score): 56.712 (4.05)
Lowest Score (Z-score): -25.401 (-4.35)
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 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 0.141 0.527 0.999 57.6797 4.15
2 0.473 0.794 0.832 52.3560 3.60
3 0.476 0.797 0.833 52.1456 3.58
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.679697
2 52.355954
3 52.145551
4 52.080536
5 51.955810
6 51.930236
7 51.720519
8 51.187666
9 51.009992
10 50.971229
11 50.890534
12 50.786643
13 50.633529
14 50.543207
15 50.498231
16 50.450647
17 50.444380
18 50.368308
19 50.110561
20 49.920788
21 49.856207
22 49.824664
23 49.479030
24 49.413261
25 49.331143
26 49.290692
27 48.697404
28 48.590483
29 48.562437
30 48.541344
31 48.512927
32 48.404480
33 48.122300
34 48.042945
35 47.998032
36 47.878501
37 47.813410
38 47.673400
39 47.623088
40 47.497804
41 47.436070
42 47.239975
43 47.129789
44 47.056704
45 46.263853
46 46.037146
47 46.028534
48 45.895988
49 45.658939
50 45.527473
51 45.465671
52 45.430435
53 45.307057
54 45.226568
55 45.023760
56 44.999796
57 44.731475
58 44.583096
59 44.560167
60 44.523634
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #18 of 23
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.141 0.527 0.999 +21.23 4.15 0 1 57.68/ 57.68
2 39 0.430 0.531 0.037 +18.01 3.12 6 2 47.62/ 47.67
3 14 0.074 0.839 0.222 +17.22 3.42 9 1 50.54/ 50.54
#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 $$
1 21.233282 1
2 18.005904 2
3 17.220381 1
$$
SET #2 of 12 TRIAL #19 of 23
----------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.0862
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7807 (9.74)
Highest Score (Z-score): 65.1348 (4.86)
Lowest Score (Z-score): -25.0745 (-4.40)
Finding symmetry equivalents...
Done
787 unique interpolated peaks in FTF
Storing points...
Done
787 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.972 0.506 0.973 65.7220 4.92
2 0.972 0.505 0.973 65.6103 4.91
3 0.778 0.491 0.005 64.9884 4.85
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.721953
2 65.610293
3 64.988368
4 56.085210
5 52.525462
6 52.242152
7 51.782224
8 51.745759
9 51.563492
10 51.536050
11 51.514110
12 51.501763
13 51.416567
14 51.358594
15 51.055864
16 50.995613
17 50.751846
18 50.577909
19 50.382795
20 50.201952
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #19 of 23
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.972 0.505 0.973 +31.49 4.91 0 2 65.61/ 65.72
2 3 0.778 0.491 0.005 +28.66 4.85 4 1 64.99/ 64.99
3 4 0.598 0.027 0.511 +20.11 3.93 13 1 56.09/ 56.09
#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 $$
1 31.488923 2
2 28.663325 1
3 20.113065 1
$$
SET #2 of 12 TRIAL #20 of 23
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2134
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9645 (10.30)
Highest Score (Z-score): 57.27 (4.21)
Lowest Score (Z-score): -33.8277 (-4.64)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.240 0.834 0.016 57.7654 4.25
2 0.256 0.855 0.028 55.3845 4.02
3 0.219 0.805 0.001 53.8781 3.88
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.765392
2 55.384456
3 53.878107
4 52.875171
5 52.810590
6 52.126923
7 51.991719
8 51.222667
9 51.101984
10 50.949973
11 50.828709
12 50.107976
13 49.529353
14 49.313232
15 49.050440
16 49.014808
17 48.988151
18 48.943036
19 48.874369
20 48.849040
21 48.754342
22 48.588457
23 48.520025
24 48.254231
25 48.250936
26 48.162103
27 48.087541
28 48.006081
29 47.993972
30 47.912302
31 47.877480
32 47.780503
33 47.759987
34 46.819296
35 46.741683
36 46.592539
37 46.469256
38 46.379811
39 46.305573
40 46.215785
41 46.049369
42 45.998497
43 45.935450
44 45.926333
45 45.908011
46 45.888767
47 45.849557
48 45.801816
49 45.773572
50 45.764936
51 45.597001
52 45.467477
53 45.453894
54 45.387509
55 45.374515
56 45.320682
57 45.302799
58 45.283144
59 45.210105
60 44.770940
61 44.757792
62 44.538305
63 44.535303
64 44.516328
65 44.501133
66 44.472277
67 44.289376
68 44.282282
69 44.278946
70 44.274555
71 44.240211
72 44.234281
73 44.192203
74 44.187082
75 44.170250
76 43.920881
77 43.842304
78 43.839508
79 43.609161
80 43.596767
81 43.535027
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #20 of 23
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.240 0.834 0.016 +16.64 4.25 0 3 57.77/ 57.77
2 5 0.571 0.912 0.120 +16.34 3.77 6 2 52.81/ 52.88
3 6 0.863 0.079 0.048 +14.15 3.71 11 3 52.13/ 52.13
#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 $$
1 16.636257 3
2 16.342754 2
3 14.150162 3
$$
SET #2 of 12 TRIAL #21 of 23
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8741
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9945 (10.63)
Highest Score (Z-score): 58.1489 (4.34)
Lowest Score (Z-score): -37.2505 (-4.63)
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 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 0.617 0.962 0.937 58.6473 4.39
2 0.624 0.966 0.940 58.6085 4.38
3 0.613 0.961 0.935 58.3466 4.36
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.647287
2 58.608463
3 58.346595
4 58.197380
5 58.060472
6 57.980745
7 57.942975
8 52.788350
9 51.653269
10 50.861272
11 50.812644
12 50.592433
13 50.524872
14 50.000082
15 49.782702
16 49.679920
17 48.909967
18 48.795231
19 48.637575
20 48.485261
21 48.105032
22 48.051670
23 47.814780
24 47.373398
25 47.211574
26 46.415989
27 46.330355
28 46.171082
29 46.155220
30 45.897233
31 45.801367
32 45.792681
33 45.792377
34 45.770560
35 45.677171
36 45.675699
37 45.468704
38 45.326671
39 45.319456
40 44.936110
41 44.843826
42 44.762541
43 44.749787
44 44.721173
45 44.539346
46 44.462390
47 44.309349
48 44.068448
49 44.020126
50 43.983494
51 43.666338
52 43.619419
53 43.599165
54 43.582971
55 43.563305
56 43.503923
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #21 of 23
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.914 0.516 0.999 +17.63 4.32 0 2 57.98/ 57.98
2 4 0.634 0.969 0.947 +15.88 4.34 10 4 58.20/ 58.65
3 9 0.135 0.035 0.375 +15.30 3.73 12 1 51.65/ 51.65
#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 $$
1 17.630794 2
2 15.882760 4
3 15.303276 1
$$
SET #2 of 12 TRIAL #22 of 23
----------------------------
Search Euler = 41.3 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9807
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9611 (10.00)
Highest Score (Z-score): 59.3691 (4.44)
Lowest Score (Z-score): -27.6695 (-4.26)
Finding symmetry equivalents...
Done
649 unique interpolated peaks in FTF
Storing points...
Done
649 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.052 0.555 0.132 59.6913 4.47
2 0.544 0.547 0.138 59.6736 4.47
3 0.054 0.557 0.133 59.5067 4.46
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.691340
2 59.673590
3 59.506732
4 57.269827
5 57.105252
6 54.524516
7 54.307180
8 54.277257
9 53.893516
10 52.278586
11 51.882789
12 50.194004
13 49.791099
14 49.192493
15 49.052548
16 48.999236
17 48.927429
18 48.923170
19 48.908611
20 48.773873
21 47.224510
22 47.050006
23 46.825089
24 46.762651
25 46.729075
26 46.723048
27 46.467224
28 46.425313
29 46.161007
30 46.096895
31 46.039222
32 45.914616
33 45.913909
34 45.710733
35 45.665241
36 45.651814
37 45.633722
38 45.629268
39 45.554039
40 45.494385
41 45.468680
42 45.468127
43 45.385159
44 45.365067
45 45.325928
46 45.290275
47 45.230918
48 45.214941
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #22 of 23
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.052 0.555 0.132 +19.97 4.47 0 2 59.69/ 59.69
2 5 0.537 0.027 0.509 +19.81 4.21 12 3 57.11/ 57.27
3 2 0.544 0.547 0.138 +19.03 4.47 10 2 59.67/ 59.67
#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 $$
1 19.973003 2
2 19.811616 3
3 19.034959 2
$$
SET #2 of 12 TRIAL #23 of 23
----------------------------
Search Euler = 301.2 80.0 346.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.246 (9.83)
Highest Score (Z-score): 55.661 (4.21)
Lowest Score (Z-score): -26.0942 (-4.10)
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 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 0.064 0.524 0.979 56.0475 4.25
2 0.043 0.182 0.559 53.7482 4.02
3 0.047 0.186 0.560 53.3975 3.98
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.047454
2 53.748154
3 53.397465
4 52.452319
5 51.607982
6 50.907279
7 50.902444
8 50.902125
9 50.635409
10 50.392226
11 48.824530
12 48.365600
13 48.146357
14 48.122007
15 48.029625
16 47.508382
17 47.107666
18 46.602640
19 46.526042
20 46.171644
21 45.689805
22 45.670845
23 45.620778
24 45.610992
25 45.445574
26 45.382909
27 45.259496
28 44.374408
29 44.207801
30 44.184245
31 43.991817
32 43.719657
33 43.642848
34 43.621064
35 43.460755
36 43.395579
37 43.329061
38 43.242680
39 43.240982
40 43.230340
41 43.220682
42 43.101210
43 43.073689
44 42.960891
45 42.857857
46 42.829207
47 42.784370
48 42.750857
49 42.746407
50 42.540370
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #23 of 23
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.064 0.524 0.979 +18.92 4.25 0 1 56.05/ 56.05
2 2 0.043 0.182 0.559 +18.71 4.02 12 2 53.75/ 53.75
3 4 0.539 0.834 0.816 +16.83 3.89 11 1 52.45/ 52.45
#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 $$
1 18.915766 1
2 18.710810 2
3 16.829671 1
$$
-----------------------------
TRANSLATION FUNCTION #3 OF 12
-----------------------------
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Set #3: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
This TF set has 13 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 59.8 67.9 189.4 autoMR
3 55.8 70.8 196.0 autoMR
4 67.2 66.8 186.6 autoMR
5 49.6 83.9 179.2 autoMR
6 313.0 47.9 323.5 autoMR
7 297.6 104.2 9.1 autoMR
8 320.5 43.2 316.2 autoMR
9 237.1 63.9 195.9 autoMR
10 131.6 134.3 35.3 autoMR
11 223.6 29.8 218.5 autoMR
12 48.7 139.5 148.6 autoMR
13 310.5 40.9 324.2 autoMR
SET #3 of 12 TRIAL #1 of 13
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.2191
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 25.4941 (10.18)
Highest Score (Z-score): 70.9091 (4.46)
Lowest Score (Z-score): -10.672 (-3.55)
Finding symmetry equivalents...
Done
688 unique interpolated peaks in FTF
Storing points...
Done
688 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.466 0.505 0.998 72.2475 4.59
2 0.699 0.009 0.508 67.6586 4.14
3 0.704 0.014 0.509 67.5728 4.13
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 72.247514
2 67.658649
3 67.572823
4 67.211431
5 64.748913
6 64.706237
7 64.665950
8 64.530914
9 64.043645
10 63.876666
11 63.588499
12 63.531776
13 63.518823
14 63.089814
15 62.715478
16 62.339769
17 62.226076
18 62.134447
19 61.869075
20 61.628419
21 61.447467
22 60.664466
23 60.192598
24 59.892343
25 59.814776
26 59.761618
27 59.584367
28 59.416166
29 59.222167
30 59.168475
31 59.071256
32 58.998910
33 58.981643
34 58.518341
35 57.923763
36 57.751131
37 57.669929
38 57.373956
39 57.315582
40 57.292703
41 57.244679
42 57.218316
43 57.210118
44 57.159684
45 57.127294
46 57.089574
47 57.076974
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #1 of 13
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.505 0.998 +32.58 4.59 0 1 72.25/ 72.25
2 9 0.671 0.500 0.996 +30.93 3.79 4 2 64.04/ 64.04
3 8 0.215 0.853 0.194 +28.31 3.84 12 2 64.53/ 64.53
#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 $$
1 32.583691 1
2 30.931662 2
3 28.309535 2
$$
SET #3 of 12 TRIAL #2 of 13
---------------------------
Search Euler = 59.8 67.9 189.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0917
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.4856 (10.32)
Highest Score (Z-score): 69.8608 (4.69)
Lowest Score (Z-score): -17.3117 (-3.76)
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 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 0.466 0.511 0.995 70.1571 4.72
2 0.466 0.511 0.994 69.7809 4.68
3 0.426 0.014 0.521 68.5543 4.56
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.157087
2 69.780934
3 68.554311
4 68.365679
5 64.482359
6 64.238503
7 63.807161
8 63.651010
9 63.520207
10 63.233278
11 63.230025
12 63.083889
13 62.038486
14 61.933588
15 60.800763
16 58.626740
17 58.449087
18 58.425217
19 58.398379
20 58.333112
21 57.647565
22 57.576906
23 57.468419
24 57.376767
25 56.390065
26 56.274933
27 55.714673
28 55.583143
29 55.453483
30 55.430687
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #2 of 13
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.511 0.995 +31.74 4.72 0 2 70.16/ 70.16
2 8 0.157 0.487 0.505 +29.35 4.09 14 1 63.65/ 63.65
3 5 0.694 0.019 0.527 +26.86 4.17 15 3 64.48/ 64.48
#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 $$
1 31.743860 2
2 29.350513 1
3 26.859363 3
$$
SET #3 of 12 TRIAL #3 of 13
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.2764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.69 (10.04)
Highest Score (Z-score): 69.1582 (4.63)
Lowest Score (Z-score): -12.6033 (-3.51)
Finding symmetry equivalents...
Done
717 unique interpolated peaks in FTF
Storing points...
Done
717 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.461 0.509 0.993 69.9256 4.70
2 0.958 0.489 0.999 67.8916 4.50
3 0.957 0.487 0.999 67.4823 4.46
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.925648
2 67.891639
3 67.482250
4 64.907412
5 64.045919
6 63.654311
7 62.624827
8 62.484840
9 62.408342
10 62.016178
11 61.760912
12 61.556233
13 61.138320
14 61.091561
15 60.991474
16 60.718837
17 59.825776
18 59.606211
19 59.501323
20 59.481002
21 59.330825
22 58.710924
23 58.575716
24 58.502931
25 57.869784
26 57.679165
27 55.769111
28 55.730057
29 55.707622
30 55.706426
31 55.614824
32 55.547756
33 55.036388
34 55.015933
35 54.663638
36 54.656514
37 54.583414
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #3 of 13
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.461 0.509 0.993 +31.49 4.70 0 1 69.93/ 69.93
2 2 0.958 0.489 0.999 +29.33 4.50 10 2 67.89/ 67.89
3 7 0.625 0.507 0.486 +28.57 3.98 13 2 62.62/ 62.62
#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 $$
1 31.488635 1
2 29.328005 2
3 28.565690 2
$$
SET #3 of 12 TRIAL #4 of 13
---------------------------
Search Euler = 67.2 66.8 186.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9737
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6592 (10.48)
Highest Score (Z-score): 62.5192 (4.38)
Lowest Score (Z-score): -26.2873 (-4.10)
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 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 0.443 0.030 0.525 63.2978 4.45
2 0.445 0.031 0.525 63.1864 4.44
3 0.667 0.995 0.511 62.4351 4.37
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.297752
2 63.186362
3 62.435096
4 60.509354
5 60.189611
6 59.067377
7 57.598892
8 57.409064
9 57.397812
10 57.326356
11 56.391227
12 55.153322
13 54.849895
14 53.802065
15 52.355331
16 51.738339
17 51.731092
18 51.729491
19 51.555175
20 51.464883
21 51.433150
22 51.403536
23 51.302857
24 50.895558
25 50.307712
26 50.257226
27 50.154795
28 50.103339
29 50.060462
30 49.994962
31 49.989747
32 49.915957
33 49.762629
34 49.700179
35 49.656646
36 49.449441
37 49.395598
38 49.227016
39 48.425330
40 48.353517
41 48.325076
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #4 of 13
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.667 0.995 0.511 +26.58 4.37 0 1 62.44/ 62.44
2 7 0.675 0.512 0.004 +24.38 3.91 15 2 57.60/ 57.60
3 4 0.908 0.967 0.531 +23.04 4.19 5 2 60.51/ 60.51
#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 $$
1 26.576338 1
2 24.381942 2
3 23.041504 2
$$
SET #3 of 12 TRIAL #5 of 13
---------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1955
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4375 (10.38)
Highest Score (Z-score): 61.9609 (4.29)
Lowest Score (Z-score): -21.4756 (-3.75)
Finding symmetry equivalents...
Done
667 unique interpolated peaks in FTF
Storing points...
Done
667 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.953 0.495 0.017 62.6478 4.36
2 0.736 0.500 0.026 57.9124 3.90
3 0.009 0.487 0.491 57.1844 3.83
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.647750
2 57.912358
3 57.184433
4 56.993194
5 56.256153
6 55.983033
7 55.742920
8 53.722142
9 53.561328
10 53.220347
11 53.140802
12 53.105268
13 53.073130
14 52.819596
15 52.647733
16 52.395245
17 51.970661
18 51.945427
19 51.896782
20 51.642351
21 51.293485
22 51.261443
23 51.257380
24 50.817900
25 50.600634
26 50.570642
27 50.537087
28 50.476939
29 50.467632
30 50.231941
31 50.111198
32 49.772750
33 49.723189
34 49.488665
35 49.375154
36 49.215699
37 48.443631
38 48.406688
39 48.330358
40 48.255296
41 48.069978
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #5 of 13
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.953 0.495 0.017 +23.70 4.36 0 1 62.65/ 62.65
2 4 0.008 0.487 0.490 +20.45 3.81 13 2 56.99/ 57.18
3 2 0.736 0.500 0.026 +19.80 3.90 5 1 57.91/ 57.91
#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 $$
1 23.701487 1
2 20.454870 2
3 19.803251 1
$$
SET #3 of 12 TRIAL #6 of 13
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.922
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4917 (10.11)
Highest Score (Z-score): 63.5907 (4.46)
Lowest Score (Z-score): -20.0543 (-3.81)
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 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 0.423 0.291 0.334 64.1789 4.52
2 0.222 0.968 0.512 63.7012 4.47
3 0.423 0.290 0.334 63.6992 4.47
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.178862
2 63.701232
3 63.699222
4 59.561857
5 58.655545
6 58.545167
7 57.324834
8 57.324347
9 55.392950
10 55.067763
11 55.034683
12 54.599123
13 54.257713
14 54.248822
15 54.162270
16 53.413684
17 52.697033
18 52.449918
19 52.246063
20 52.125750
21 51.991162
22 51.848156
23 51.549776
24 51.514612
25 51.494158
26 51.365810
27 50.581643
28 50.260422
29 50.247206
30 50.013513
31 49.794412
32 49.746685
33 49.711006
34 49.681714
35 49.494297
36 49.343501
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #6 of 13
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.222 0.968 0.512 +24.26 4.47 0 1 63.70/ 63.70
2 1 0.423 0.291 0.334 +20.93 4.52 9 3 64.18/ 64.18
3 12 0.974 0.997 0.516 +19.47 3.57 5 3 54.60/ 55.07
#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 $$
1 24.258731 1
2 20.931957 3
3 19.472711 3
$$
SET #3 of 12 TRIAL #7 of 13
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1853 (10.64)
Highest Score (Z-score): 64.4416 (4.82)
Lowest Score (Z-score): -32.357 (-4.28)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.356 0.533 0.991 64.7457 4.85
2 0.359 0.535 0.992 64.6352 4.84
3 0.627 0.505 0.012 57.7367 4.19
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.745698
2 64.635247
3 57.736736
4 57.575079
5 56.794750
6 55.838060
7 55.764107
8 55.379734
9 55.167779
10 55.154607
11 52.588033
12 52.407060
13 52.361597
14 52.052467
15 51.636505
16 51.055507
17 50.453073
18 50.257442
19 50.191449
20 50.135192
21 50.043968
22 49.957934
23 49.957308
24 49.791340
25 49.659650
26 49.552470
27 49.400060
28 49.384199
29 49.357766
30 49.242843
31 49.131497
32 48.556360
33 48.425924
34 48.228041
35 48.076866
36 48.025080
37 47.989610
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #7 of 13
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.356 0.533 0.991 +32.63 4.85 0 2 64.75/ 64.75
2 8 0.845 0.501 0.006 +20.92 3.97 10 3 55.38/ 55.76
3 5 0.075 0.017 0.500 +20.58 4.10 14 2 56.79/ 56.79
#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 $$
1 32.626156 2
2 20.916280 3
3 20.582711 2
$$
SET #3 of 12 TRIAL #8 of 13
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.18
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.7864 (10.09)
Highest Score (Z-score): 63.3004 (4.41)
Lowest Score (Z-score): -18.3413 (-3.68)
Finding symmetry equivalents...
Done
771 unique interpolated peaks in FTF
Storing points...
Done
771 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.550 0.519 0.993 64.1373 4.49
2 0.546 0.518 0.992 64.0741 4.49
3 0.197 0.971 0.500 63.9377 4.47
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.137310
2 64.074109
3 63.937727
4 63.853200
5 62.088185
6 58.099981
7 57.631799
8 56.565178
9 55.885907
10 55.753765
11 55.539315
12 54.507571
13 54.263645
14 54.198715
15 54.065047
16 53.880934
17 53.143639
18 52.980694
19 52.907474
20 52.741186
21 52.641917
22 52.293703
23 52.257931
24 52.242814
25 51.774230
26 51.647072
27 51.481581
28 51.342394
29 51.095103
30 50.949798
31 50.643585
32 50.350978
33 49.939035
34 49.747208
35 49.737926
36 49.605141
37 49.578614
38 49.561653
39 49.545750
40 49.519291
41 49.428151
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #8 of 13
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.197 0.971 0.500 +25.95 4.47 0 3 63.94/ 63.94
2 2 0.546 0.518 0.992 +24.60 4.49 14 2 64.07/ 64.14
3 16 0.006 0.838 0.236 +20.32 3.48 7 3 53.88/ 54.20
#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 $$
1 25.954679 3
2 24.600768 2
3 20.324335 3
$$
SET #3 of 12 TRIAL #9 of 13
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1541 (10.60)
Highest Score (Z-score): 77.5014 (6.07)
Lowest Score (Z-score): -26.5 (-3.74)
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 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 0.321 0.012 0.510 78.1064 6.13
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.106419
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #9 of 13
0% 100%
|==| DONE
Top 1 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 was 1 peak
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.321 0.012 0.510 +35.59 6.13 0 1 78.11/ 78.11
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.591718 1
$$
SET #3 of 12 TRIAL #10 of 13
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1997
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1732 (9.76)
Highest Score (Z-score): 57.7395 (4.26)
Lowest Score (Z-score): -20.8484 (-3.79)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.024 0.474 0.136 58.7587 4.36
2 0.026 0.476 0.137 58.6158 4.35
3 0.761 0.998 0.084 57.5272 4.24
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.758721
2 58.615793
3 57.527197
4 56.901267
5 56.878660
6 55.082264
7 54.861815
8 52.771291
9 52.741283
10 52.720083
11 52.208143
12 51.241584
13 50.833977
14 50.782238
15 50.713347
16 50.263542
17 50.246707
18 50.101683
19 49.200186
20 48.885657
21 48.825629
22 48.756591
23 48.350915
24 48.299180
25 48.249326
26 48.055706
27 48.038533
28 47.796837
29 47.637902
30 46.962600
31 46.922140
32 46.890261
33 46.802253
34 46.798903
35 46.769012
36 46.476169
37 46.387542
38 46.288652
39 46.132516
40 46.091589
41 46.091160
42 46.072904
43 46.067196
44 45.971082
45 45.914108
46 45.896606
47 45.895256
48 45.709266
49 45.661572
50 45.545605
51 45.367839
52 45.343692
53 45.170622
54 44.926570
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #10 of 13
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.024 0.474 0.136 +25.98 4.36 0 3 58.76/ 58.76
2 5 0.336 0.068 0.185 +23.63 4.17 10 3 56.88/ 56.90
3 6 0.176 0.995 0.514 +21.29 3.99 12 1 55.08/ 55.08
#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 $$
1 25.975600 3
2 23.630585 3
3 21.294943 1
$$
SET #3 of 12 TRIAL #11 of 13
----------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3485
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2258 (9.76)
Highest Score (Z-score): 59.192 (4.20)
Lowest Score (Z-score): -22.7851 (-4.20)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.038 0.012 0.515 60.1933 4.30
2 0.573 0.844 0.813 58.9331 4.17
3 0.832 0.172 0.119 57.9797 4.07
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.193280
2 58.933141
3 57.979692
4 57.039688
5 56.963564
6 55.592715
7 55.227327
8 55.225667
9 54.636587
10 54.447915
11 53.903091
12 53.447099
13 53.140647
14 53.110737
15 52.705307
16 52.498314
17 51.511051
18 51.242443
19 51.079842
20 50.576288
21 50.204667
22 49.568282
23 48.931930
24 48.520345
25 48.392156
26 48.280394
27 48.269661
28 47.938369
29 47.930002
30 47.914166
31 47.802411
32 47.751684
33 47.673615
34 47.481412
35 47.443802
36 47.434007
37 47.320736
38 47.289208
39 47.284766
40 47.243218
41 47.174662
42 47.117224
43 46.898749
44 46.846780
45 46.704629
46 46.691999
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #11 of 13
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.038 0.012 0.515 +25.31 4.30 0 2 60.19/ 60.19
2 2 0.573 0.844 0.813 +23.70 4.17 13 1 58.93/ 58.93
3 3 0.832 0.172 0.119 +19.79 4.07 13 1 57.98/ 57.98
#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 $$
1 25.308016 2
2 23.702579 1
3 19.787062 1
$$
SET #3 of 12 TRIAL #12 of 13
----------------------------
Search Euler = 48.7 139.5 148.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8652
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7874 (10.24)
Highest Score (Z-score): 62.0223 (4.71)
Lowest Score (Z-score): -28.9931 (-4.18)
Finding symmetry equivalents...
Done
663 unique interpolated peaks in FTF
Storing points...
Done
663 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.150 0.140 0.317 62.9104 4.80
2 0.171 0.167 0.328 58.5344 4.37
3 0.690 0.507 0.994 57.8468 4.30
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.910351
2 58.534432
3 57.846772
4 57.381718
5 57.336219
6 56.549768
7 56.278866
8 51.946672
9 51.877549
10 51.682547
11 51.653331
12 51.540977
13 51.520077
14 49.877258
15 49.715722
16 49.560195
17 49.391717
18 49.338141
19 49.050300
20 48.724317
21 48.663764
22 48.659712
23 48.592799
24 48.518118
25 48.484888
26 48.408038
27 48.126752
28 48.017049
29 47.522517
30 47.500629
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #12 of 13
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.150 0.140 0.317 +24.59 4.80 0 2 62.91/ 62.91
2 4 0.971 0.221 0.765 +24.06 4.26 13 2 57.38/ 57.38
3 3 0.690 0.507 0.994 +22.55 4.30 12 1 57.85/ 57.85
#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 $$
1 24.589982 2
2 24.063231 2
3 22.551854 1
$$
SET #3 of 12 TRIAL #13 of 13
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9177 (10.36)
Highest Score (Z-score): 56.4966 (4.11)
Lowest Score (Z-score): -22.3607 (-3.50)
Finding symmetry equivalents...
Done
695 unique interpolated peaks in FTF
Storing points...
Done
695 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.178 0.978 0.494 56.9536 4.15
2 0.554 0.522 0.999 56.5888 4.12
3 0.554 0.522 0.001 56.3608 4.10
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.953628
2 56.588750
3 56.360756
4 53.461390
5 53.280979
6 52.775716
7 52.664716
8 51.532604
9 51.472249
10 51.196240
11 50.984093
12 50.928717
13 50.869853
14 50.740433
15 50.518028
16 49.809473
17 49.733644
18 49.348159
19 49.173921
20 49.105020
21 48.973105
22 48.913293
23 48.814639
24 47.868701
25 47.621750
26 47.359431
27 47.229584
28 47.208564
29 46.993724
30 46.971849
31 46.767081
32 46.682991
33 46.597257
34 46.542943
35 46.450025
36 46.443653
37 46.203318
38 46.146073
39 46.092160
40 45.975568
41 45.865085
42 45.850627
43 45.662980
44 45.622967
45 45.553388
46 45.425675
47 45.410163
48 45.271615
49 45.145779
50 44.766240
51 44.724202
52 44.704439
53 44.528846
54 44.520082
55 44.415109
56 44.270637
57 44.180874
58 44.068667
59 43.990190
60 43.842947
61 43.784216
62 43.747539
63 43.721247
64 43.225162
65 43.194750
66 43.066205
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #13 of 13
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 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 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 14 0.974 0.014 0.523 +16.28 3.55 0 1 50.74/ 50.74
2 2 0.554 0.522 0.999 +15.12 4.12 14 2 56.59/ 56.59
3 7 0.725 0.493 0.998 +14.59 3.74 15 1 52.66/ 52.66
#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 $$
1 16.281830 1
2 15.122400 2
3 14.589370 1
$$
-----------------------------
TRANSLATION FUNCTION #4 OF 12
-----------------------------
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Set #4: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 7 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 313.0 47.9 323.5 autoMR
4 223.6 29.8 218.5 autoMR
5 310.5 40.9 324.2 autoMR
6 67.2 72.5 184.1 autoMR
7 212.8 39.0 220.0 autoMR
SET #4 of 12 TRIAL #1 of 7
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.7141
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.5959 (10.40)
Highest Score (Z-score): 77.4798 (5.38)
Lowest Score (Z-score): -18.4072 (-3.85)
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 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 0.593 0.485 0.996 78.5092 5.47
2 0.801 0.466 0.002 70.5584 4.71
3 0.803 0.468 0.003 70.3094 4.69
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.509231
2 70.558399
3 70.309417
4 69.580096
5 69.098438
6 68.488806
7 66.722981
8 66.582236
9 60.729411
10 60.685225
11 60.421499
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #1 of 7
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #1 of 7
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.593 0.485 0.996 +38.68 5.47 0 1 78.51/ 78.51
2 3 0.803 0.468 0.003 +34.71 4.69 5 2 70.31/ 70.56
3 8 0.872 0.964 0.966 +30.85 4.33 9 2 66.58/ 66.72
#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 $$
1 38.678591 1
2 34.712563 2
3 30.851929 2
$$
SET #4 of 12 TRIAL #2 of 7
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3716
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.1499 (10.03)
Highest Score (Z-score): 68.3588 (4.71)
Lowest Score (Z-score): -17.8182 (-3.89)
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 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 0.980 0.973 0.993 68.9536 4.77
2 0.978 0.971 0.993 68.8245 4.75
3 0.648 0.480 0.991 64.6164 4.33
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.953592
2 68.824500
3 64.616422
4 59.351516
5 59.344075
6 57.262063
7 56.877050
8 56.805857
9 56.471424
10 55.546045
11 55.492126
12 55.462960
13 55.455496
14 55.454741
15 55.151700
16 54.969115
17 54.751417
18 54.323473
19 54.237723
20 54.186465
21 54.176665
22 53.647995
23 53.479491
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #2 of 7
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #2 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.980 0.973 0.993 +28.69 4.77 0 2 68.95/ 68.95
2 3 0.648 0.480 0.991 +28.15 4.33 9 1 64.62/ 64.62
3 4 0.249 0.967 0.482 +24.54 3.81 14 2 59.35/ 59.35
#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 $$
1 28.690568 2
2 28.149475 1
3 24.540925 2
$$
SET #4 of 12 TRIAL #3 of 7
--------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7232
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.8615 (9.86)
Highest Score (Z-score): 64.1014 (4.39)
Lowest Score (Z-score): -24.9836 (-4.65)
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 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 0.244 0.974 0.481 64.3159 4.41
2 0.239 0.972 0.483 63.9124 4.37
3 0.985 0.976 0.995 62.4723 4.22
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.315883
2 63.912422
3 62.472263
4 61.886432
5 61.778107
6 59.747478
7 59.503085
8 59.413108
9 59.296617
10 58.392166
11 58.171177
12 57.736505
13 57.054484
14 55.856781
15 55.845495
16 55.760680
17 55.638663
18 54.655060
19 54.525239
20 54.298182
21 54.297725
22 53.981610
23 53.855585
24 53.736009
25 53.679544
26 53.478865
27 53.460978
28 53.385713
29 53.302489
30 53.266332
31 53.166283
32 53.151233
33 53.125587
34 53.067086
35 53.046803
36 52.921049
37 52.874678
38 52.692151
39 52.654453
40 52.649981
41 52.643229
42 52.629183
43 52.601710
44 52.571772
45 52.459032
46 51.869785
47 51.712456
48 51.630142
49 51.511180
50 51.414622
51 51.377909
52 51.301733
53 51.133625
54 50.997494
55 50.970498
56 50.843458
57 50.790183
58 50.761830
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #3 of 7
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #3 of 7
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.244 0.974 0.481 +27.70 4.41 0 2 64.32/ 64.32
2 4 0.657 0.483 0.990 +24.55 4.16 14 2 61.89/ 61.89
3 6 0.757 0.978 0.491 +23.83 3.95 10 3 59.75/ 59.75
#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 $$
1 27.701882 2
2 24.548950 2
3 23.829874 3
$$
SET #4 of 12 TRIAL #4 of 7
--------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.5488
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8289 (9.94)
Highest Score (Z-score): 56.8354 (3.92)
Lowest Score (Z-score): -21.4062 (-3.95)
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 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 0.441 0.234 0.048 57.0918 3.95
2 0.438 0.230 0.046 56.9240 3.93
3 0.217 0.569 0.853 56.1675 3.86
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.091789
2 56.923985
3 56.167494
4 56.108151
5 55.660635
6 55.337142
7 55.185108
8 54.493975
9 53.340581
10 53.313060
11 52.570740
12 52.569218
13 52.366814
14 52.183376
15 51.959870
16 51.837323
17 51.836564
18 51.740633
19 51.415978
20 50.933578
21 50.893667
22 50.549662
23 50.417898
24 50.296072
25 50.187772
26 50.158825
27 50.038504
28 49.709058
29 49.574812
30 49.538865
31 49.138585
32 49.117158
33 49.088593
34 48.876961
35 48.665015
36 48.385313
37 48.336004
38 48.228227
39 48.141105
40 48.104895
41 48.080850
42 47.812282
43 47.812249
44 47.776852
45 47.687139
46 47.492890
47 47.393777
48 47.369586
49 47.274016
50 47.248421
51 47.010662
52 46.826567
53 46.698398
54 46.626579
55 46.609345
56 46.585782
57 46.390463
58 46.386016
59 46.332051
60 46.196292
61 46.129225
62 46.070245
63 46.058935
64 46.038243
65 45.983635
66 45.884757
67 45.729852
68 45.701099
69 45.581446
70 45.497211
71 45.417227
72 45.400789
73 45.373331
74 45.367549
75 45.354962
76 45.337771
77 45.329339
78 45.295224
79 45.293724
80 45.251464
81 45.198850
82 45.168650
83 45.110194
84 45.056511
85 44.908843
86 44.836634
87 44.830655
88 44.826503
89 44.743923
90 44.733036
91 44.723695
92 44.667321
93 44.655591
94 44.649446
95 44.435355
96 44.419790
97 44.343355
98 44.340970
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #4 of 7
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #4 of 7
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.441 0.234 0.048 +24.22 3.95 0 2 57.09/ 57.09
2 3 0.217 0.569 0.853 +22.74 3.86 12 2 56.17/ 56.17
3 6 0.077 0.141 0.636 +21.56 3.77 12 2 55.34/ 55.66
#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 $$
1 24.221189 2
2 22.738879 2
3 21.557623 2
$$
SET #4 of 12 TRIAL #5 of 7
--------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9154 (10.22)
Highest Score (Z-score): 60.7866 (4.39)
Lowest Score (Z-score): -30.4996 (-4.54)
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 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 0.240 0.972 0.489 60.8903 4.40
2 0.237 0.971 0.490 60.8116 4.40
3 0.978 0.986 0.484 58.8278 4.20
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.890318
2 60.811599
3 58.827786
4 58.516075
5 57.688463
6 57.659896
7 57.614118
8 55.171070
9 55.048543
10 54.414439
11 53.736271
12 53.597537
13 52.082064
14 51.712093
15 51.697938
16 51.489687
17 51.467436
18 51.226628
19 51.222255
20 50.671941
21 50.501896
22 49.920805
23 49.889149
24 49.030764
25 48.829578
26 48.599157
27 48.485963
28 48.235231
29 48.221358
30 48.194366
31 48.106706
32 47.875839
33 47.605826
34 47.543722
35 47.347135
36 47.343382
37 47.207987
38 47.102812
39 46.937537
40 46.928567
41 46.896731
42 46.787112
43 46.766763
44 46.698930
45 46.609522
46 46.567517
47 46.534010
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #5 of 7
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #5 of 7
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.901 0.798 0.684 +25.41 4.08 0 1 57.61/ 57.61
2 1 0.240 0.972 0.489 +22.33 4.40 9 2 60.89/ 60.89
3 3 0.978 0.986 0.484 +20.68 4.20 7 2 58.83/ 58.83
#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 $$
1 25.413409 1
2 22.325271 2
3 20.675289 2
$$
SET #4 of 12 TRIAL #6 of 7
--------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.9569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3355 (10.31)
Highest Score (Z-score): 65.7737 (4.89)
Lowest Score (Z-score): -22.9944 (-3.72)
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 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 0.576 0.493 0.999 66.4854 4.96
2 0.109 0.493 0.010 60.0589 4.34
3 0.104 0.490 0.009 60.0571 4.34
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.485405
2 60.058923
3 60.057148
4 57.970987
5 57.867221
6 56.047551
7 53.581554
8 53.491116
9 53.455458
10 53.273978
11 52.647619
12 52.582287
13 52.538939
14 52.408131
15 52.293528
16 52.284525
17 52.265990
18 52.138758
19 51.920444
20 51.057879
21 50.790615
22 50.567103
23 50.395422
24 50.335865
25 50.162816
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #6 of 7
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #6 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.576 0.493 0.999 +33.32 4.96 0 1 66.49/ 66.49
2 3 0.104 0.490 0.009 +22.04 4.34 10 2 60.06/ 60.06
3 5 0.551 0.003 0.517 +21.37 4.12 15 2 57.87/ 57.97
#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 $$
1 33.324577 1
2 22.039439 2
3 21.365015 2
$$
SET #4 of 12 TRIAL #7 of 7
--------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9841
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0158 (10.11)
Highest Score (Z-score): 51.8831 (3.94)
Lowest Score (Z-score): -27.4584 (-3.90)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.087 0.501 0.984 52.0528 3.96
2 0.049 0.152 0.610 51.7584 3.93
3 0.771 0.007 0.915 51.6438 3.92
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.052794
2 51.758355
3 51.643833
4 50.989057
5 50.914180
6 49.251080
7 48.776490
8 48.618420
9 47.561448
10 47.467514
11 47.257801
12 47.178944
13 47.148177
14 47.049789
15 47.016731
16 46.824174
17 46.821362
18 46.759689
19 46.726227
20 46.644316
21 46.543978
22 46.527442
23 46.473466
24 46.400441
25 46.383886
26 46.312359
27 46.115476
28 45.816589
29 45.663526
30 45.585152
31 45.432475
32 45.125818
33 44.958261
34 44.941646
35 44.923304
36 44.842796
37 44.777549
38 44.677756
39 43.620825
40 43.156876
41 43.101868
42 43.098791
43 42.988556
44 42.978216
45 42.974242
46 42.960795
47 42.722659
48 42.677193
49 42.642535
50 42.581882
51 42.387896
52 42.349839
53 42.144983
54 42.140157
55 42.126671
56 42.110899
57 42.068894
58 41.974648
59 41.916842
60 41.852125
61 41.831754
62 41.711264
63 41.687396
64 41.579280
65 41.539039
66 41.527931
67 41.459296
68 41.320931
69 41.316738
70 41.293676
71 41.133215
72 41.033841
73 40.785709
74 40.775843
75 40.663270
76 40.630097
77 40.625931
78 40.587014
79 40.566421
80 40.535496
81 40.487228
82 40.453054
83 40.410423
84 40.111549
85 39.879340
86 39.787706
87 39.610906
88 39.447024
89 39.393776
90 39.354338
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #7 of 7
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #7 of 7
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.087 0.501 0.984 +20.40 3.96 0 1 52.05/ 52.05
2 2 0.049 0.152 0.610 +16.93 3.93 11 1 51.76/ 51.76
3 6 0.917 0.833 0.423 +16.52 3.68 14 1 49.25/ 49.25
#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 $$
1 20.399438 1
2 16.928870 1
3 16.524302 1
$$
-----------------------------
TRANSLATION FUNCTION #5 OF 12
-----------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Set #5: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 243.5 67.4 188.0 autoMR
4 237.1 63.9 195.9 autoMR
5 244.7 62.5 192.7 autoMR
6 132.9 42.4 319.5 autoMR
7 222.1 135.8 137.3 autoMR
8 49.3 132.9 149.8 autoMR
9 112.2 111.7 7.3 autoMR
SET #5 of 12 TRIAL #1 of 9
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3828
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.9181 (10.46)
Highest Score (Z-score): 64.3979 (4.25)
Lowest Score (Z-score): -23.229 (-4.12)
Finding symmetry equivalents...
Done
826 unique interpolated peaks in FTF
Storing points...
Done
826 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.098 0.490 0.017 65.1853 4.33
2 0.095 0.486 0.016 64.6915 4.28
3 0.623 0.277 0.470 61.8756 4.01
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.185277
2 64.691466
3 61.875644
4 61.675770
5 58.623856
6 58.521690
7 58.134213
8 57.046596
9 57.029754
10 56.366552
11 56.314321
12 56.203184
13 56.179351
14 55.869462
15 55.781662
16 54.958085
17 54.472631
18 54.216718
19 54.122499
20 54.057085
21 53.999922
22 53.790621
23 53.050751
24 53.038574
25 53.000544
26 52.997237
27 52.891360
28 52.884227
29 52.810885
30 52.805818
31 52.745002
32 52.703646
33 52.679984
34 52.616051
35 52.483001
36 51.951729
37 51.930248
38 51.775748
39 51.736691
40 51.610665
41 51.578830
42 51.550358
43 51.433055
44 51.328952
45 51.290648
46 51.074342
47 50.856515
48 50.731866
49 50.539384
50 50.523759
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #1 of 9
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.623 0.277 0.470 +25.43 4.01 0 2 61.88/ 61.88
2 6 0.438 0.286 0.991 +25.27 3.69 13 1 58.52/ 58.52
3 1 0.098 0.490 0.017 +25.23 4.33 15 2 65.19/ 65.19
#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 $$
1 25.426908 2
2 25.265954 1
3 25.234014 2
$$
SET #5 of 12 TRIAL #2 of 9
--------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0949
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.3364 (10.07)
Highest Score (Z-score): 60.6803 (4.01)
Lowest Score (Z-score): -19.5647 (-3.96)
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 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 0.388 0.496 0.995 61.2682 4.07
2 0.388 0.495 0.994 61.1464 4.05
3 0.431 0.299 0.985 60.0349 3.94
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.268154
2 61.146422
3 60.034878
4 59.934550
5 59.830762
6 59.792457
7 58.067368
8 57.935171
9 57.687624
10 56.589887
11 56.248207
12 54.691382
13 54.688358
14 54.338588
15 54.154282
16 54.078293
17 54.049290
18 54.013297
19 53.881290
20 53.843785
21 53.805390
22 53.760447
23 53.700726
24 53.692570
25 53.546577
26 53.325220
27 53.231017
28 53.125194
29 53.098246
30 52.911481
31 52.888410
32 52.831833
33 52.615369
34 52.514612
35 51.918065
36 51.830363
37 51.737461
38 51.516238
39 51.290265
40 51.100111
41 51.062352
42 50.963138
43 50.898648
44 50.897780
45 50.874800
46 50.620776
47 50.523645
48 50.493084
49 50.462742
50 50.234302
51 50.180101
52 50.114162
53 50.070135
54 50.069679
55 49.930240
56 49.924566
57 49.864012
58 49.838556
59 49.403448
60 49.341708
61 49.255759
62 49.229721
63 49.061212
64 48.894276
65 48.796528
66 48.785382
67 48.684986
68 48.551255
69 48.400195
70 48.388765
71 48.258435
72 48.136010
73 48.131236
74 48.054302
75 48.037137
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #2 of 9
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.895 0.660 0.658 +26.03 3.92 0 1 59.79/ 59.79
2 5 0.933 0.721 0.931 +25.79 3.92 7 3 59.83/ 59.93
3 2 0.388 0.495 0.994 +24.30 4.05 14 2 61.15/ 61.27
#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 $$
1 26.031516 1
2 25.787883 3
3 24.300992 2
$$
SET #5 of 12 TRIAL #3 of 9
--------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.5096 (9.58)
Highest Score (Z-score): 64.221 (4.56)
Lowest Score (Z-score): -17.7395 (-3.99)
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 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 0.854 0.480 0.019 65.3691 4.68
2 0.852 0.478 0.018 65.3020 4.68
3 0.434 0.452 0.107 62.4456 4.38
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.369072
2 65.301980
3 62.445614
4 61.966720
5 55.701315
6 55.348124
7 54.478590
8 54.379298
9 54.133618
10 54.127970
11 53.368133
12 52.711661
13 52.443361
14 52.226791
15 52.139649
16 51.801153
17 51.765909
18 51.707386
19 51.365186
20 51.351090
21 51.346841
22 51.343268
23 51.332355
24 51.145688
25 50.793317
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #3 of 9
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.434 0.452 0.107 +28.64 4.38 0 2 62.45/ 62.45
2 1 0.854 0.480 0.019 +27.43 4.68 9 2 65.37/ 65.37
3 5 0.547 0.752 0.951 +22.91 3.67 8 2 55.70/ 55.70
#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 $$
1 28.639572 2
2 27.428402 2
3 22.914981 2
$$
SET #5 of 12 TRIAL #4 of 9
--------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7254 (9.91)
Highest Score (Z-score): 58.6726 (4.13)
Lowest Score (Z-score): -19.6005 (-3.77)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.435 0.467 0.106 59.2941 4.19
2 0.540 0.742 0.942 57.5232 4.01
3 0.539 0.740 0.941 57.3244 3.99
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.294058
2 57.523244
3 57.324397
4 57.073203
5 56.072889
6 54.587883
7 54.453427
8 53.558763
9 53.001129
10 51.682271
11 51.680332
12 51.646262
13 51.381371
14 51.324069
15 51.287934
16 51.157955
17 51.005752
18 50.746730
19 50.564323
20 50.544029
21 50.491143
22 50.204427
23 50.086469
24 50.085007
25 50.040475
26 49.790738
27 49.724370
28 49.673208
29 49.646645
30 49.592650
31 49.542529
32 49.473802
33 49.369120
34 49.323837
35 49.159537
36 49.074537
37 49.049242
38 48.936404
39 48.910402
40 48.903511
41 48.881932
42 48.640095
43 48.580926
44 48.573149
45 48.540091
46 48.536447
47 48.492227
48 48.273874
49 48.229892
50 48.226282
51 48.209292
52 48.097105
53 48.096390
54 47.873941
55 47.641821
56 47.407823
57 47.363827
58 47.300739
59 47.159898
60 47.133342
61 47.110820
62 47.093699
63 46.909913
64 46.900084
65 46.825436
66 46.762405
67 46.710103
68 46.661546
69 46.642030
70 46.605961
71 46.512074
72 46.500672
73 46.354524
74 46.352684
75 46.157839
76 46.128995
77 46.086250
78 46.064250
79 45.864052
80 45.825500
81 45.820125
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #4 of 9
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.540 0.742 0.942 +25.64 4.01 0 2 57.52/ 57.52
2 1 0.435 0.467 0.106 +25.16 4.19 8 2 59.29/ 59.29
3 6 0.093 0.204 0.576 +23.96 3.72 12 2 54.59/ 54.59
#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 $$
1 25.641332 2
2 25.161635 2
3 23.957012 2
$$
SET #5 of 12 TRIAL #5 of 9
--------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.194 (9.77)
Highest Score (Z-score): 59.2248 (4.41)
Lowest Score (Z-score): -26.3144 (-4.35)
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 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 0.434 0.464 0.111 59.7203 4.46
2 0.452 0.485 0.122 56.8133 4.16
3 0.229 0.011 0.070 52.4299 3.71
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.720287
2 56.813313
3 52.429851
4 52.049706
5 51.946570
6 51.578094
7 51.203158
8 50.917971
9 50.903135
10 50.728247
11 50.671333
12 50.632509
13 50.396987
14 50.296357
15 49.481264
16 49.437316
17 49.311605
18 49.049998
19 48.726744
20 48.237326
21 48.175069
22 48.036103
23 47.756231
24 47.699781
25 47.609280
26 47.565547
27 47.506740
28 47.306563
29 47.301113
30 47.237796
31 47.060462
32 46.977419
33 46.955494
34 46.948818
35 46.907540
36 46.751259
37 46.721288
38 46.614035
39 46.583779
40 46.406107
41 46.397109
42 46.281561
43 46.204970
44 45.841884
45 45.726813
46 45.714535
47 45.698277
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #5 of 9
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 0.434 0.464 0.111 +29.20 4.46 0 3 59.72/ 59.72
2 12 0.551 0.764 0.948 +17.60 3.53 8 3 50.63/ 50.73
3 28 0.866 0.285 0.984 +16.78 3.19 10 1 47.31/ 47.31
#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 $$
1 29.199166 3
2 17.596367 3
3 16.783373 1
$$
SET #5 of 12 TRIAL #6 of 9
--------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3957 (9.72)
Highest Score (Z-score): 56.5305 (4.13)
Lowest Score (Z-score): -24.1058 (-4.17)
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 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 0.610 0.086 0.799 57.6211 4.24
2 0.724 0.709 0.028 56.1455 4.09
3 0.904 0.152 0.060 51.7681 3.64
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.621129
2 56.145547
3 51.768112
4 51.698287
5 51.693491
6 51.302143
7 51.110308
8 50.353233
9 50.177616
10 50.092456
11 49.904827
12 49.875924
13 49.828763
14 49.770490
15 49.513703
16 49.470553
17 49.432770
18 49.398142
19 49.340281
20 49.287333
21 49.132889
22 49.110952
23 49.098695
24 48.904555
25 48.891920
26 48.624562
27 48.459038
28 48.444472
29 48.392223
30 48.347702
31 48.312826
32 48.224863
33 47.919829
34 47.872569
35 47.682550
36 47.375419
37 47.369647
38 47.366377
39 47.329716
40 47.150222
41 47.009648
42 46.841332
43 46.600879
44 46.527909
45 46.431223
46 46.286509
47 46.230420
48 46.202422
49 46.000058
50 45.991469
51 45.962170
52 45.960456
53 45.850217
54 45.646112
55 45.572880
56 45.442941
57 45.341538
58 45.334630
59 45.326160
60 45.320183
61 45.236294
62 45.023701
63 45.004153
64 44.977675
65 44.966649
66 44.882411
67 44.711607
68 44.625803
69 44.573891
70 44.474534
71 44.470063
72 44.245297
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #6 of 9
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.610 0.086 0.799 +24.11 4.24 0 1 57.62/ 57.62
2 2 0.724 0.709 0.028 +20.89 4.09 12 1 56.15/ 56.15
3 4 0.494 0.716 0.973 +18.86 3.63 9 3 51.70/ 51.70
#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 $$
1 24.107057 1
2 20.892274 1
3 18.860195 3
$$
SET #5 of 12 TRIAL #7 of 9
--------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9412
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.669 (9.90)
Highest Score (Z-score): 56.0765 (4.08)
Lowest Score (Z-score): -27.9037 (-4.40)
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 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 0.880 0.367 0.756 56.7992 4.15
2 0.883 0.370 0.758 56.6786 4.14
3 0.071 0.691 0.561 56.5255 4.13
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.799162
2 56.678583
3 56.525499
4 55.362845
5 54.097054
6 53.151658
7 52.987665
8 51.929736
9 51.906836
10 51.861879
11 51.441730
12 51.436649
13 51.367065
14 51.274682
15 51.219977
16 51.148449
17 51.112704
18 50.998673
19 50.915546
20 50.278868
21 50.207719
22 49.227396
23 48.891457
24 47.721436
25 47.534015
26 46.992123
27 46.775277
28 46.452439
29 46.443794
30 46.377271
31 46.331620
32 46.297247
33 46.229779
34 46.209389
35 46.180743
36 46.176736
37 46.160432
38 46.127634
39 46.023993
40 46.017832
41 46.008712
42 45.955457
43 45.887337
44 45.865163
45 45.816828
46 45.771884
47 45.713880
48 45.549231
49 45.387763
50 45.361808
51 45.349122
52 45.305587
53 45.245611
54 45.211371
55 45.139045
56 44.872078
57 44.830939
58 44.760814
59 44.614428
60 44.578343
61 44.555472
62 44.479549
63 44.456652
64 44.357102
65 44.353362
66 44.124409
67 43.896141
68 43.891029
69 43.880637
70 43.812108
71 43.790722
72 43.743780
73 43.635418
74 43.500186
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #7 of 9
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.883 0.370 0.758 +22.65 4.14 0 2 56.68/ 56.80
2 4 0.857 0.838 0.836 +22.48 4.01 10 1 55.36/ 55.36
3 3 0.071 0.691 0.561 +21.49 4.13 9 1 56.53/ 56.53
#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 $$
1 22.653825 2
2 22.478774 1
3 21.490845 1
$$
SET #5 of 12 TRIAL #8 of 9
--------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9725
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2274 (10.06)
Highest Score (Z-score): 60.2429 (4.57)
Lowest Score (Z-score): -28.3257 (-4.23)
Finding symmetry equivalents...
Done
705 unique interpolated peaks in FTF
Storing points...
Done
705 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.142 0.038 0.637 60.8107 4.63
2 0.139 0.035 0.636 60.7854 4.63
3 0.116 0.017 0.626 58.4995 4.40
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.810697
2 60.785365
3 58.499506
4 56.838228
5 55.314687
6 55.259470
7 54.966633
8 53.492795
9 53.319812
10 53.162532
11 50.641855
12 50.567568
13 50.496516
14 50.030477
15 49.743895
16 48.827749
17 48.822700
18 48.684814
19 48.682699
20 48.458538
21 48.449268
22 48.337019
23 48.267567
24 48.089919
25 47.395581
26 47.308641
27 47.279468
28 47.253886
29 47.119979
30 47.021760
31 46.546305
32 46.503506
33 46.187693
34 46.096559
35 45.878684
36 45.845231
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #8 of 9
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.139 0.035 0.636 +26.31 4.63 0 3 60.79/ 60.81
2 8 0.326 0.508 0.008 +21.12 3.90 11 4 53.49/ 53.49
3 6 0.532 0.819 0.865 +19.89 4.08 13 3 55.26/ 55.26
#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 $$
1 26.306922 3
2 21.115819 4
3 19.891918 3
$$
SET #5 of 12 TRIAL #9 of 9
--------------------------
Search Euler = 112.2 111.7 7.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8997
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9073 (9.84)
Highest Score (Z-score): 59.2512 (4.30)
Lowest Score (Z-score): -21.8218 (-3.94)
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 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 0.438 0.168 0.177 59.7970 4.36
2 0.956 0.983 0.476 59.7806 4.36
3 0.443 0.759 0.950 59.7612 4.36
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.796986
2 59.780559
3 59.761170
4 59.718284
5 57.092626
6 56.849284
7 56.709904
8 56.257686
9 56.120667
10 54.338132
11 54.040709
12 53.856699
13 53.435082
14 53.351453
15 52.399023
16 52.277198
17 52.109596
18 51.697107
19 50.317062
20 48.749540
21 48.747774
22 48.664335
23 48.479352
24 48.363850
25 48.326585
26 48.069737
27 47.951069
28 47.914619
29 47.851376
30 47.751813
31 47.075347
32 46.680452
33 46.662400
34 46.638258
35 46.618960
36 46.609166
37 46.596589
38 46.570027
39 46.551614
40 46.511370
41 46.508246
42 46.420168
43 46.264668
44 46.236143
45 45.954542
46 45.944824
47 45.868647
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #9 of 9
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.956 0.983 0.476 +24.15 4.36 0 2 59.78/ 59.78
2 1 0.438 0.168 0.177 +23.66 4.36 13 1 59.80/ 59.80
3 3 0.443 0.759 0.950 +21.53 4.36 15 2 59.76/ 59.76
#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 $$
1 24.151776 2
2 23.659493 1
3 21.528396 2
$$
-----------------------------
TRANSLATION FUNCTION #6 OF 12
-----------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Set #6: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 8 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 67.2 72.5 184.1 autoMR
4 243.5 67.4 188.0 autoMR
5 237.1 63.9 195.9 autoMR
6 115.5 107.6 0.7 autoMR
7 135.5 47.6 324.3 autoMR
8 223.6 29.8 218.5 autoMR
SET #6 of 12 TRIAL #1 of 8
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3563 (10.39)
Highest Score (Z-score): 64.3398 (4.33)
Lowest Score (Z-score): -22.8229 (-4.06)
Finding symmetry equivalents...
Done
744 unique interpolated peaks in FTF
Storing points...
Done
744 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.536 0.492 0.990 64.8103 4.38
2 0.538 0.494 0.990 64.4845 4.34
3 0.037 0.498 0.020 63.3418 4.23
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.810296
2 64.484458
3 63.341832
4 63.286341
5 62.010685
6 61.633739
7 57.432712
8 57.333038
9 57.261773
10 57.226112
11 57.057820
12 56.945128
13 56.846647
14 56.394335
15 56.355390
16 56.322871
17 55.831598
18 54.924248
19 54.908118
20 54.711221
21 54.651348
22 54.347847
23 53.946334
24 53.760482
25 53.615350
26 53.597901
27 53.480715
28 53.149796
29 53.003097
30 52.460932
31 52.443251
32 51.970944
33 51.577889
34 51.518935
35 51.427815
36 51.367787
37 51.168047
38 51.131564
39 51.100246
40 51.042367
41 50.870666
42 50.800824
43 50.729786
44 50.676069
45 50.667978
46 50.266320
47 50.201092
48 50.166267
49 50.124716
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #1 of 8
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.536 0.492 0.990 +24.22 4.38 0 2 64.81/ 64.81
2 3 0.037 0.498 0.020 +23.41 4.23 10 2 63.34/ 63.34
3 5 0.727 0.096 0.838 +20.61 4.11 11 2 62.01/ 62.01
#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 $$
1 24.223691 2
2 23.414255 2
3 20.606164 2
$$
SET #6 of 12 TRIAL #2 of 8
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1793
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1595 (10.57)
Highest Score (Z-score): 67.9991 (5.09)
Lowest Score (Z-score): -32.5492 (-4.42)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.093 0.495 0.014 68.1075 5.10
2 0.591 0.494 0.990 64.6928 4.78
3 0.588 0.493 0.989 64.0717 4.72
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.107484
2 64.692844
3 64.071662
4 63.790760
5 63.122033
6 63.094941
7 54.294265
8 53.096126
9 52.065701
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #2 of 8
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.093 0.495 0.014 +29.04 5.10 0 1 68.11/ 68.11
2 3 0.588 0.493 0.989 +20.27 4.72 10 3 64.07/ 64.69
3 6 0.384 0.040 0.072 +17.87 4.63 10 2 63.09/ 63.12
#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 $$
1 29.038021 1
2 20.274667 3
3 17.870107 2
$$
SET #6 of 12 TRIAL #3 of 8
--------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6442
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5423 (10.39)
Highest Score (Z-score): 57.6131 (4.15)
Lowest Score (Z-score): -27.3238 (-4.03)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.050 0.513 0.027 57.7517 4.16
2 0.048 0.510 0.026 57.3579 4.12
3 0.533 0.494 0.997 57.3474 4.12
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.751720
2 57.357880
3 57.347383
4 55.649952
5 55.277147
6 54.520163
7 54.407370
8 53.168335
9 52.552408
10 52.092015
11 52.016831
12 51.963156
13 51.648320
14 51.601197
15 51.259483
16 51.225975
17 51.177900
18 50.984088
19 50.303572
20 50.257667
21 50.033524
22 49.996518
23 49.467652
24 49.378367
25 49.150809
26 48.954175
27 48.759385
28 48.709975
29 48.685412
30 48.437017
31 48.366680
32 48.285617
33 48.001523
34 47.796788
35 47.706342
36 47.604693
37 46.666728
38 46.534516
39 46.518534
40 46.271130
41 46.041498
42 46.003532
43 45.986969
44 45.933023
45 45.887523
46 45.847581
47 45.834036
48 45.803131
49 45.631989
50 45.554792
51 45.150516
52 45.141888
53 44.977333
54 44.970620
55 44.881150
56 44.672965
57 44.516497
58 44.510013
59 44.473564
60 44.433795
61 44.375865
62 44.268009
63 44.091414
64 44.058957
65 44.036053
66 44.013370
67 43.944453
68 43.891058
69 43.850620
70 43.722676
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #3 of 8
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.634 0.934 0.732 +20.02 3.84 0 3 54.41/ 54.52
2 3 0.533 0.494 0.997 +18.47 4.12 12 1 57.35/ 57.35
3 1 0.050 0.513 0.027 +18.33 4.16 11 3 57.75/ 57.75
#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 $$
1 20.018968 3
2 18.470903 1
3 18.334893 3
$$
SET #6 of 12 TRIAL #4 of 8
--------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4639
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5861 (10.05)
Highest Score (Z-score): 58.3847 (4.26)
Lowest Score (Z-score): -22.7351 (-3.81)
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 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 0.654 0.943 0.122 59.2030 4.34
2 0.391 0.468 0.141 57.0326 4.12
3 0.362 0.986 0.505 56.8707 4.11
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.202989
2 57.032597
3 56.870659
4 56.824982
5 56.564713
6 56.500795
7 55.509500
8 55.487261
9 54.858881
10 54.732924
11 53.709134
12 53.577226
13 53.212208
14 53.192447
15 52.698128
16 52.184945
17 50.830820
18 50.769571
19 50.392696
20 50.331058
21 49.989574
22 49.692052
23 49.681122
24 49.632954
25 49.533454
26 49.168438
27 48.795483
28 48.408040
29 48.386833
30 47.863256
31 47.682153
32 47.386612
33 47.328163
34 47.287845
35 47.198630
36 46.820606
37 46.794577
38 46.649278
39 46.564369
40 46.507424
41 46.503522
42 46.495646
43 46.355946
44 46.264696
45 46.243954
46 45.693347
47 45.497912
48 45.432116
49 45.390070
50 45.322496
51 45.307026
52 45.280887
53 45.191609
54 45.143156
55 45.126028
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #4 of 8
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.362 0.986 0.505 +23.71 4.11 0 2 56.87/ 56.87
2 6 0.613 0.030 0.515 +22.51 4.07 5 3 56.50/ 56.56
3 4 0.196 0.522 0.002 +21.80 4.10 14 1 56.82/ 56.82
#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 $$
1 23.713330 2
2 22.508655 3
3 21.804865 1
$$
SET #6 of 12 TRIAL #5 of 8
--------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7173 (10.33)
Highest Score (Z-score): 62.3432 (4.81)
Lowest Score (Z-score): -26.9597 (-3.84)
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 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 0.355 0.992 0.513 63.5403 4.92
2 0.328 0.120 0.865 60.6039 4.64
3 0.187 0.527 0.997 58.3671 4.42
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.540341
2 60.603905
3 58.367085
4 55.744034
5 55.469911
6 51.945388
7 51.907117
8 51.888498
9 51.310003
10 50.516021
11 49.996350
12 49.786438
13 49.749430
14 49.356246
15 48.296358
16 48.076632
17 47.550994
18 47.476792
19 47.213487
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #5 of 8
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.355 0.992 0.513 +31.85 4.92 0 1 63.54/ 63.54
2 3 0.187 0.527 0.997 +24.81 4.42 14 1 58.37/ 58.37
3 2 0.328 0.120 0.865 +24.26 4.64 9 1 60.60/ 60.60
#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 $$
1 31.848971 1
2 24.810187 1
3 24.259912 1
$$
SET #6 of 12 TRIAL #6 of 8
--------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3368
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0047 (10.32)
Highest Score (Z-score): 60.1422 (4.57)
Lowest Score (Z-score): -33.1384 (-4.47)
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 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 0.801 0.844 0.408 60.5096 4.60
2 0.802 0.846 0.409 60.4053 4.59
3 0.820 0.864 0.412 58.0075 4.36
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.509598
2 60.405257
3 58.007506
4 52.762895
5 52.698690
6 52.042779
7 51.854956
8 51.607911
9 51.564014
10 51.431563
11 50.317512
12 49.628325
13 48.996500
14 47.701717
15 47.471383
16 46.851834
17 46.616703
18 46.540450
19 46.539227
20 46.181044
21 46.093023
22 46.030560
23 45.934612
24 45.904781
25 45.823344
26 45.722279
27 45.708666
28 45.702886
29 45.678063
30 45.658701
31 45.639546
32 45.475096
33 45.173378
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #6 of 8
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.802 0.846 0.409 +26.84 4.59 0 3 60.41/ 60.51
2 6 0.335 0.949 0.946 +16.65 3.78 16 3 52.04/ 52.04
3 10 0.291 0.296 0.902 +16.07 3.72 14 3 51.43/ 51.85
#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 $$
1 26.841192 3
2 16.652761 3
3 16.065543 3
$$
SET #6 of 12 TRIAL #7 of 8
--------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0318 (10.47)
Highest Score (Z-score): 54.9894 (4.29)
Lowest Score (Z-score): -28.6101 (-3.69)
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 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 0.946 0.535 0.011 55.0166 4.29
2 0.945 0.534 0.010 54.9087 4.28
3 0.710 0.021 0.494 53.8006 4.18
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.016635
2 54.908669
3 53.800629
4 53.378318
5 52.509562
6 52.463739
7 51.670332
8 50.420543
9 49.709627
10 49.519383
11 49.332177
12 48.991894
13 48.671202
14 47.535401
15 47.431262
16 47.232114
17 46.406070
18 46.345921
19 46.109640
20 46.070397
21 45.042486
22 44.604029
23 44.232683
24 43.900423
25 43.858569
26 43.645157
27 43.614106
28 43.502799
29 43.423245
30 43.359414
31 43.169983
32 43.095431
33 43.001939
34 42.993261
35 42.909615
36 42.842003
37 42.747884
38 42.723219
39 42.230479
40 41.854581
41 41.812431
42 41.678481
43 41.091696
44 41.087036
45 41.051636
46 40.877126
47 40.768290
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #7 of 8
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.945 0.534 0.010 +20.21 4.28 0 2 54.91/ 55.02
2 10 0.338 0.869 0.860 +17.56 3.77 10 1 49.52/ 49.52
3 4 0.711 0.020 0.494 +17.46 4.14 14 2 53.38/ 53.80
#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 $$
1 20.209175 2
2 17.557619 1
3 17.456968 2
$$
SET #6 of 12 TRIAL #8 of 8
--------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0358
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6235 (9.90)
Highest Score (Z-score): 55.3412 (4.01)
Lowest Score (Z-score): -27.9348 (-4.40)
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 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 0.087 0.725 0.670 56.1628 4.10
2 0.438 0.289 0.967 54.0300 3.88
3 0.673 0.976 0.076 53.9525 3.87
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.162806
2 54.029993
3 53.952489
4 53.781313
5 53.575804
6 53.378927
7 52.143696
8 52.030188
9 51.056297
10 50.812062
11 49.978445
12 49.913529
13 49.846702
14 49.647498
15 49.413444
16 49.293224
17 49.202850
18 49.126727
19 48.751479
20 48.620480
21 48.399866
22 48.381046
23 48.284169
24 48.169095
25 47.957478
26 47.872046
27 47.850205
28 47.842602
29 47.692052
30 47.669779
31 47.613404
32 47.248336
33 46.243396
34 45.959313
35 45.946715
36 45.874217
37 45.858854
38 45.704414
39 45.701295
40 45.658578
41 45.657037
42 45.645354
43 45.640619
44 45.523790
45 45.351221
46 45.286308
47 45.219390
48 44.971861
49 44.760587
50 44.644099
51 44.582090
52 44.512955
53 44.440804
54 44.372865
55 44.335797
56 44.283764
57 44.272926
58 44.200145
59 44.181789
60 44.131647
61 44.081650
62 44.069933
63 43.889209
64 43.449823
65 43.399460
66 43.350544
67 43.319606
68 43.302734
69 43.296234
70 43.218947
71 43.168290
72 43.131950
73 43.059520
74 43.030651
75 42.995757
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #8 of 8
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 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 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.673 0.976 0.076 +23.58 3.87 0 4 53.95/ 53.95
2 4 0.091 0.822 0.405 +22.01 3.86 14 1 53.78/ 53.78
3 1 0.087 0.725 0.670 +20.24 4.10 14 1 56.16/ 56.16
#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 $$
1 23.577311 4
2 22.007461 1
3 20.235703 1
$$
-----------------------------
TRANSLATION FUNCTION #7 OF 12
-----------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Set #7: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
This TF set has 7 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 320.5 43.2 316.2 autoMR
2 63.3 75.2 190.5 autoMR
3 297.6 104.2 9.1 autoMR
4 313.0 47.9 323.5 autoMR
5 118.4 118.0 8.3 autoMR
6 117.8 109.8 11.8 autoMR
7 310.5 40.9 324.2 autoMR
SET #7 of 12 TRIAL #1 of 7
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8203
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8941 (10.05)
Highest Score (Z-score): 68.9204 (4.98)
Lowest Score (Z-score): -23.4176 (-4.21)
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 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 0.011 0.980 0.518 70.1335 5.10
2 0.653 0.517 0.852 64.4410 4.53
3 0.786 0.484 0.979 63.5514 4.44
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.133533
2 64.440965
3 63.551437
4 63.326484
5 60.145900
6 60.076498
7 59.973397
8 58.463547
9 58.329340
10 55.900642
11 55.704157
12 55.679925
13 55.272060
14 54.267814
15 53.718448
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #1 of 7
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #1 of 7
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.011 0.980 0.518 +35.77 5.10 0 1 70.13/ 70.13
2 2 0.653 0.517 0.852 +29.48 4.53 13 1 64.44/ 64.44
3 3 0.786 0.484 0.979 +28.75 4.44 15 2 63.55/ 63.55
#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 $$
1 35.770503 1
2 29.478927 1
3 28.749648 2
$$
SET #7 of 12 TRIAL #2 of 7
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.8828
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8745 (10.61)
Highest Score (Z-score): 69.5014 (4.96)
Lowest Score (Z-score): -35.7673 (-4.96)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.928 0.961 0.537 70.6048 5.06
2 0.929 0.962 0.537 70.3471 5.04
3 0.410 0.664 0.546 59.8942 4.05
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.604767
2 70.347095
3 59.894225
4 59.764882
5 59.529020
6 59.402102
7 58.614462
8 58.449149
9 57.603875
10 56.416568
11 55.413756
12 53.751128
13 53.694845
14 53.615980
15 53.441381
16 53.237270
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #2 of 7
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #2 of 7
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.928 0.961 0.537 +32.95 5.06 0 2 70.60/ 70.60
2 10 0.438 0.973 0.077 +19.43 3.73 15 2 56.42/ 58.45
3 13 0.049 0.876 0.204 +19.25 3.47 10 1 53.69/ 53.69
#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 $$
1 32.953230 2
2 19.431674 2
3 19.248755 1
$$
SET #7 of 12 TRIAL #3 of 7
--------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7545
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1576 (10.30)
Highest Score (Z-score): 63.2653 (4.77)
Lowest Score (Z-score): -27.925 (-4.09)
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 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 0.005 0.030 0.498 64.1727 4.86
2 0.005 0.033 0.499 64.1113 4.85
3 0.552 0.079 0.863 58.5692 4.31
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.172670
2 64.111318
3 58.569211
4 57.823571
5 57.438559
6 57.114251
7 54.801049
8 53.966728
9 53.577073
10 51.933072
11 51.763996
12 51.579598
13 51.372234
14 51.033940
15 50.787519
16 50.465320
17 50.295701
18 49.216747
19 48.951018
20 48.780954
21 48.209164
22 47.943708
23 47.933647
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #3 of 7
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #3 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.005 0.033 0.499 +25.60 4.85 0 2 64.11/ 64.17
2 5 0.450 0.558 0.002 +23.57 4.20 14 2 57.44/ 57.44
3 3 0.552 0.079 0.863 +22.18 4.31 14 2 58.57/ 58.57
#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 $$
1 25.596470 2
2 23.566993 2
3 22.179913 2
$$
SET #7 of 12 TRIAL #4 of 7
--------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6985
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3632 (9.90)
Highest Score (Z-score): 62.3632 (4.45)
Lowest Score (Z-score): -19.1766 (-3.79)
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 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 0.012 0.979 0.518 63.3438 4.54
2 0.802 0.492 0.993 61.0625 4.31
3 0.061 0.749 0.423 56.8641 3.89
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.343849
2 61.062523
3 56.864089
4 56.855891
5 56.653972
6 56.529049
7 55.466527
8 54.941129
9 53.457507
10 53.218875
11 52.524813
12 52.400417
13 51.669960
14 51.184417
15 50.553799
16 50.499295
17 50.475446
18 50.059035
19 50.036128
20 49.872309
21 49.771971
22 49.734454
23 49.574747
24 49.399175
25 49.227862
26 48.824249
27 48.810175
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #4 of 7
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #4 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.802 0.492 0.993 +26.53 4.31 0 1 61.06/ 61.06
2 1 0.012 0.979 0.518 +26.28 4.54 14 1 63.34/ 63.34
3 5 0.661 0.528 0.845 +22.92 3.87 5 1 56.65/ 56.65
#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 $$
1 26.525947 1
2 26.276126 1
3 22.921575 1
$$
SET #7 of 12 TRIAL #5 of 7
--------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7538 (10.07)
Highest Score (Z-score): 58.087 (4.20)
Lowest Score (Z-score): -21.4635 (-3.69)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.061 0.506 0.973 58.5369 4.25
2 0.264 0.494 0.965 57.6133 4.16
3 0.237 0.811 0.805 57.0048 4.10
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.536940
2 57.613319
3 57.004800
4 56.899717
5 56.897652
6 56.776749
7 56.348587
8 56.103966
9 55.741340
10 53.869996
11 53.218206
12 53.013869
13 53.006718
14 53.005471
15 51.215060
16 51.049171
17 49.975677
18 49.912270
19 49.828462
20 49.762278
21 49.744714
22 49.713927
23 49.691600
24 49.656325
25 49.565914
26 49.302017
27 49.058840
28 48.999713
29 48.726197
30 48.291788
31 48.041652
32 47.833215
33 47.619389
34 47.143660
35 46.985057
36 46.905818
37 46.905156
38 46.867932
39 46.824224
40 46.664758
41 46.391023
42 46.351051
43 46.301566
44 46.134773
45 46.055079
46 45.961367
47 45.859049
48 45.716451
49 45.666877
50 45.590473
51 45.561679
52 45.474029
53 45.393509
54 45.375056
55 45.317891
56 45.269440
57 45.247784
58 45.183706
59 45.183690
60 45.151796
61 45.102119
62 45.098203
63 45.061230
64 44.944773
65 44.908040
66 44.772698
67 44.758598
68 44.746599
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #5 of 7
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #5 of 7
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 10 0.515 0.489 0.983 +22.35 3.78 0 2 53.87/ 53.87
2 2 0.264 0.494 0.965 +21.47 4.16 5 1 57.61/ 57.61
3 3 0.237 0.811 0.805 +19.75 4.10 12 1 57.00/ 57.00
#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 $$
1 22.347403 2
2 21.466837 1
3 19.749398 1
$$
SET #7 of 12 TRIAL #6 of 7
--------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1072
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8948 (10.22)
Highest Score (Z-score): 57.6525 (4.18)
Lowest Score (Z-score): -25.0316 (-3.91)
Finding symmetry equivalents...
Done
687 unique interpolated peaks in FTF
Storing points...
Done
687 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.052 0.508 0.979 58.0602 4.22
2 0.050 0.506 0.978 57.7599 4.19
3 0.529 0.496 0.994 57.4588 4.16
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.060189
2 57.759939
3 57.458800
4 57.069262
5 57.028585
6 56.511385
7 56.291191
8 55.892417
9 55.534853
10 54.779954
11 54.745523
12 54.434370
13 54.196149
14 53.800190
15 53.463841
16 53.006895
17 51.465292
18 51.057411
19 50.943137
20 50.797546
21 50.248988
22 50.018902
23 49.735932
24 49.647377
25 49.573841
26 49.409288
27 49.184028
28 49.091475
29 49.044764
30 48.905413
31 48.804439
32 48.465586
33 48.158544
34 48.117548
35 48.009100
36 47.763784
37 47.564293
38 47.139164
39 46.671990
40 46.644873
41 46.633389
42 46.301310
43 46.072893
44 45.584771
45 45.527396
46 45.525141
47 45.442409
48 45.406517
49 45.371130
50 45.336550
51 45.175647
52 45.167968
53 45.109057
54 44.659515
55 44.584779
56 44.574205
57 44.533457
58 44.493733
59 44.439874
60 44.331451
61 44.073131
62 44.049015
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #6 of 7
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #6 of 7
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.529 0.496 0.994 +22.08 4.16 0 1 57.46/ 57.46
2 9 0.043 0.280 0.863 +21.36 3.98 9 1 55.53/ 55.53
3 7 0.268 0.505 0.969 +20.16 4.05 6 2 56.29/ 56.29
#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 $$
1 22.075439 1
2 21.362295 1
3 20.157618 2
$$
SET #7 of 12 TRIAL #7 of 7
--------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.973
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4707 (10.08)
Highest Score (Z-score): 57.485 (4.17)
Lowest Score (Z-score): -22.0598 (-3.72)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.650 0.520 0.848 57.7848 4.20
2 0.336 0.826 0.697 56.7277 4.09
3 0.674 0.253 0.301 56.3101 4.05
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.784787
2 56.727659
3 56.310062
4 56.278946
5 54.687851
6 54.390450
7 54.260681
8 54.241898
9 53.047289
10 52.994358
11 52.553354
12 52.540400
13 52.483415
14 52.210897
15 52.191832
16 52.000756
17 51.887783
18 50.008077
19 49.826545
20 49.707705
21 48.538472
22 48.528698
23 48.372292
24 48.303117
25 48.003358
26 47.429796
27 47.410130
28 47.309421
29 47.029404
30 47.029102
31 46.969794
32 46.899660
33 46.560863
34 45.845007
35 45.695904
36 45.647959
37 45.407881
38 45.355677
39 45.329480
40 45.206859
41 45.061827
42 45.056273
43 45.014868
44 44.943794
45 44.853094
46 44.749383
47 44.615205
48 44.609951
49 44.568392
50 44.541162
51 44.507043
52 44.493967
53 44.297045
54 44.152273
55 44.121435
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #7 of 7
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #7 of 7
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.650 0.520 0.848 +24.46 4.20 0 1 57.78/ 57.78
2 8 0.802 0.489 0.985 +20.82 3.85 5 4 54.24/ 54.24
3 3 0.674 0.253 0.301 +20.55 4.05 15 2 56.31/ 56.31
#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 $$
1 24.460909 1
2 20.821051 4
3 20.546404 2
$$
-----------------------------
TRANSLATION FUNCTION #8 OF 12
-----------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Set #8: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
This TF set has 7 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 56.2 76.2 192.9 autoMR
4 223.6 29.8 218.5 autoMR
5 313.0 47.9 323.5 autoMR
6 67.2 72.5 184.1 autoMR
7 310.5 40.9 324.2 autoMR
SET #8 of 12 TRIAL #1 of 7
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.4951 (10.40)
Highest Score (Z-score): 69.7111 (4.64)
Lowest Score (Z-score): -23.7682 (-4.35)
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 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 0.816 0.481 0.999 70.6695 4.73
2 0.817 0.482 0.999 69.8773 4.65
3 0.872 0.963 0.962 65.8780 4.27
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.669514
2 69.877346
3 65.877989
4 65.808462
5 64.209293
6 63.606873
7 63.248869
8 63.165922
9 62.783011
10 61.758496
11 61.691857
12 61.519578
13 59.707976
14 59.541510
15 59.436037
16 59.025273
17 58.981715
18 58.929643
19 57.431000
20 57.176592
21 56.911407
22 56.853277
23 56.798107
24 56.721117
25 56.585480
26 56.173506
27 55.955000
28 55.772074
29 55.524161
30 55.397705
31 54.858249
32 54.781368
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #1 of 7
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #1 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.816 0.481 0.999 +36.65 4.73 0 2 70.67/ 70.67
2 4 0.870 0.961 0.961 +27.53 4.26 10 2 65.81/ 65.88
3 7 0.542 0.987 0.501 +27.05 4.02 14 3 63.25/ 63.61
#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 $$
1 36.651417 2
2 27.531586 2
3 27.054433 3
$$
SET #8 of 12 TRIAL #2 of 7
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.0656
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.4297 (10.10)
Highest Score (Z-score): 67.3139 (4.74)
Lowest Score (Z-score): -15.1255 (-3.42)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.983 0.970 0.982 68.2045 4.83
2 0.253 0.990 0.489 64.9060 4.50
3 0.252 0.989 0.489 64.7702 4.49
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.204493
2 64.905964
3 64.770202
4 63.708690
5 58.132422
6 56.516989
7 55.737431
8 55.668305
9 55.352556
10 54.707311
11 54.534415
12 54.399928
13 54.159856
14 54.101007
15 53.361131
16 53.066249
17 52.958929
18 52.899530
19 52.849343
20 52.589538
21 52.524935
22 52.458900
23 52.418893
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #2 of 7
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #2 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.253 0.990 0.489 +27.82 4.50 0 2 64.91/ 64.91
2 4 0.218 0.148 0.787 +25.58 4.38 8 1 63.71/ 63.71
3 1 0.983 0.970 0.982 +23.31 4.83 14 1 68.20/ 68.20
#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 $$
1 27.823008 2
2 25.576307 1
3 23.305822 1
$$
SET #8 of 12 TRIAL #3 of 7
--------------------------
Search Euler = 56.2 76.2 192.9, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3733
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9679 (10.31)
Highest Score (Z-score): 63.8663 (4.65)
Lowest Score (Z-score): -27.8909 (-4.26)
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 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 0.878 0.952 0.975 64.4130 4.70
2 0.871 0.951 0.970 64.1743 4.68
3 0.885 0.953 0.980 64.0968 4.67
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.413004
2 64.174336
3 64.096805
4 63.457482
5 63.048595
6 57.214572
7 56.651097
8 56.133210
9 53.556729
10 52.484112
11 52.115857
12 51.864569
13 51.618130
14 51.249941
15 51.085649
16 51.068303
17 50.754618
18 50.490668
19 50.486487
20 50.148673
21 50.089443
22 50.066227
23 49.727782
24 49.632637
25 49.310673
26 49.208335
27 49.205690
28 49.089798
29 49.082122
30 48.840772
31 48.802609
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #3 of 7
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #3 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.802 0.472 0.999 +30.49 4.57 0 2 63.05/ 63.46
2 3 0.885 0.953 0.980 +27.07 4.67 9 3 64.10/ 64.41
3 7 0.072 0.996 0.492 +21.67 3.95 14 1 56.65/ 56.65
#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 $$
1 30.490367 2
2 27.068053 3
3 21.672899 1
$$
SET #8 of 12 TRIAL #4 of 7
--------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.3598
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3636 (9.67)
Highest Score (Z-score): 59.9877 (4.31)
Lowest Score (Z-score): -21.0572 (-4.08)
Finding symmetry equivalents...
Done
773 unique interpolated peaks in FTF
Storing points...
Done
773 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.574 0.552 0.895 60.2676 4.34
2 0.572 0.553 0.894 60.1407 4.32
3 0.146 0.521 0.982 58.4601 4.15
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.267560
2 60.140713
3 58.460116
4 58.159494
5 53.586969
6 52.942418
7 52.715891
8 52.443378
9 51.416309
10 51.355921
11 51.260672
12 51.141518
13 50.624879
14 50.516687
15 50.190815
16 50.016727
17 50.009078
18 49.919187
19 49.911400
20 49.836305
21 49.719222
22 49.360800
23 49.290413
24 49.195707
25 49.169287
26 49.152420
27 48.979279
28 48.906768
29 48.851121
30 48.633949
31 48.615812
32 48.590906
33 48.584123
34 48.491747
35 48.483750
36 48.360680
37 48.229823
38 48.180132
39 48.093248
40 48.089313
41 48.046257
42 47.971253
43 47.884374
44 47.815835
45 47.670397
46 47.644686
47 47.633699
48 47.591826
49 47.542947
50 47.321437
51 47.292900
52 47.271125
53 47.242377
54 47.204224
55 46.880971
56 46.812486
57 46.798594
58 46.687542
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #4 of 7
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #4 of 7
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.572 0.553 0.894 +26.74 4.32 0 2 60.14/ 60.27
2 14 0.053 0.848 0.931 +22.23 3.33 9 2 50.52/ 50.52
3 5 0.064 0.185 0.600 +20.87 3.64 11 1 53.59/ 53.59
#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 $$
1 26.744544 2
2 22.233911 2
3 20.869425 1
$$
SET #8 of 12 TRIAL #5 of 7
--------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6254
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2016 (9.92)
Highest Score (Z-score): 67.0214 (4.92)
Lowest Score (Z-score): -20.0735 (-3.86)
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 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 0.247 0.989 0.490 68.3959 5.06
2 0.248 0.990 0.489 68.3030 5.05
3 1.000 0.977 0.988 64.1357 4.63
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.395899
2 68.303018
3 64.135669
4 58.568850
5 58.526553
6 58.376074
7 55.128881
8 54.976535
9 54.244077
10 54.022339
11 53.598010
12 53.485502
13 52.913234
14 52.678836
15 52.438253
16 52.218980
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #5 of 7
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #5 of 7
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.248 0.990 0.489 +29.72 5.05 0 2 68.30/ 68.40
2 16 0.680 0.684 0.771 +20.25 3.43 13 2 52.22/ 52.44
3 3 1.000 0.977 0.988 +20.15 4.63 14 1 64.14/ 64.14
#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 $$
1 29.721398 2
2 20.249552 2
3 20.150554 1
$$
SET #8 of 12 TRIAL #6 of 7
--------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7707
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.986 (10.41)
Highest Score (Z-score): 57.1643 (4.15)
Lowest Score (Z-score): -28.7175 (-4.10)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.526 0.991 0.503 57.3572 4.17
2 0.518 0.987 0.501 57.3214 4.16
3 0.826 0.478 0.999 57.2489 4.16
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.357175
2 57.321364
3 57.248874
4 57.215417
5 57.096142
6 56.933815
7 56.842279
8 54.347638
9 54.284616
10 54.200271
11 53.704287
12 52.047195
13 50.795103
14 50.715315
15 50.319662
16 49.701316
17 49.588223
18 49.456480
19 48.856101
20 48.785935
21 48.693158
22 48.228888
23 47.594465
24 47.577464
25 47.495446
26 46.851915
27 46.604918
28 46.428638
29 46.178283
30 46.092385
31 46.023908
32 45.963732
33 45.928935
34 45.568561
35 45.509726
36 45.402512
37 45.326165
38 45.229975
39 45.107114
40 45.102649
41 45.092016
42 44.927766
43 44.795874
44 44.740930
45 44.557320
46 44.519651
47 44.230243
48 44.065977
49 44.052904
50 43.953948
51 43.830503
52 43.625505
53 43.456410
54 43.280044
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #6 of 7
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #6 of 7
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.826 0.478 0.999 +23.59 4.16 0 2 57.25/ 57.25
2 7 0.563 0.520 0.999 +22.48 4.12 6 1 56.84/ 56.84
3 1 0.526 0.991 0.503 +21.03 4.17 14 4 57.36/ 57.36
#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 $$
1 23.593413 2
2 22.478550 1
3 21.028534 4
$$
SET #8 of 12 TRIAL #7 of 7
--------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4094 (10.13)
Highest Score (Z-score): 66.4937 (5.04)
Lowest Score (Z-score): -21.1392 (-3.61)
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 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 0.247 0.994 0.491 66.7674 5.07
2 0.216 0.151 0.792 59.2413 4.32
3 0.217 0.153 0.793 59.2302 4.32
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.767426
2 59.241324
3 59.230162
4 56.847781
5 52.495825
6 52.103829
7 51.766816
8 51.605555
9 51.123777
10 51.112723
11 50.959856
12 50.925795
13 50.751798
14 50.471511
15 50.152361
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #7 of 7
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #7 of 7
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.247 0.994 0.491 +27.90 5.07 0 1 66.77/ 66.77
2 3 0.217 0.153 0.793 +22.01 4.32 8 2 59.23/ 59.24
3 4 0.910 0.839 0.674 +21.76 4.09 9 1 56.85/ 56.85
#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 $$
1 27.895151 1
2 22.011598 2
3 21.759398 1
$$
-----------------------------
TRANSLATION FUNCTION #9 OF 12
-----------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Set #9: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 6 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 320.5 43.2 316.2 autoMR
4 223.6 29.8 218.5 autoMR
5 313.0 47.9 323.5 autoMR
6 67.2 72.5 184.1 autoMR
SET #9 of 12 TRIAL #1 of 6
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.1055
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6529 (10.21)
Highest Score (Z-score): 76.3983 (5.36)
Lowest Score (Z-score): -18.7723 (-3.96)
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 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 0.883 0.472 0.011 76.9129 5.41
2 0.382 0.974 0.501 71.2953 4.86
3 0.383 0.975 0.502 71.0564 4.84
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.912948
2 71.295293
3 71.056371
4 68.219258
5 63.794906
6 63.555596
7 62.571554
8 62.429114
9 61.828554
10 61.788626
11 61.204584
12 60.486656
13 60.285586
14 59.667191
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #1 of 6
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #1 of 6
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.883 0.472 0.011 +42.80 5.41 0 1 76.91/ 76.91
2 3 0.383 0.975 0.502 +37.72 4.84 14 3 71.06/ 71.30
3 11 0.679 0.499 0.998 +28.72 3.87 5 1 61.20/ 61.20
#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 $$
1 42.795918 1
2 37.720614 3
3 28.718447 1
$$
SET #9 of 12 TRIAL #2 of 6
--------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7543 (10.39)
Highest Score (Z-score): 65.911 (4.64)
Lowest Score (Z-score): -25.7811 (-4.19)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.671 0.492 0.996 66.5653 4.70
2 0.863 0.463 0.008 65.7735 4.62
3 0.388 0.970 0.503 61.4631 4.21
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.565295
2 65.773501
3 61.463092
4 61.167976
5 57.964155
6 57.874570
7 57.083736
8 56.042396
9 55.712896
10 55.575144
11 55.524421
12 55.237295
13 54.777734
14 54.764838
15 54.469406
16 54.462422
17 54.332014
18 54.064856
19 54.031521
20 53.929424
21 53.219748
22 53.081722
23 53.060582
24 53.048320
25 52.726752
26 52.700126
27 52.081599
28 51.941909
29 51.824827
30 51.818772
31 51.767779
32 51.693102
33 51.678695
34 51.660329
35 51.486462
36 50.853850
37 50.808614
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #2 of 6
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #2 of 6
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.671 0.492 0.996 +30.41 4.70 0 1 66.57/ 66.57
2 2 0.863 0.463 0.008 +28.73 4.62 4 1 65.77/ 65.77
3 4 0.388 0.970 0.502 +28.44 4.18 14 3 61.17/ 61.46
#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 $$
1 30.408384 1
2 28.727194 1
3 28.437681 3
$$
SET #9 of 12 TRIAL #3 of 6
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.335
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7767 (10.38)
Highest Score (Z-score): 77.2834 (5.92)
Lowest Score (Z-score): -32.5785 (-4.66)
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 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 0.942 0.476 0.007 78.2298 6.02
2 0.942 0.476 0.007 78.1997 6.01
3 0.183 0.475 0.008 62.2428 4.48
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.229760
2 78.199660
3 62.242842
4 58.821287
5 58.766009
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #3 of 6
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #3 of 6
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.942 0.476 0.007 +41.76 6.02 0 2 78.23/ 78.23
2 3 0.183 0.475 0.008 +21.77 4.48 5 1 62.24/ 62.24
3 5 0.009 0.939 0.996 +18.49 4.14 9 2 58.77/ 58.82
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 41.764080 2
2 21.766175 1
3 18.493585 2
$$
SET #9 of 12 TRIAL #4 of 6
--------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8168
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2955 (9.93)
Highest Score (Z-score): 57.5642 (4.36)
Lowest Score (Z-score): -31.5078 (-4.61)
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 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 0.389 0.910 0.196 58.0705 4.41
2 0.099 0.838 0.940 54.5301 4.05
3 0.523 0.164 0.040 51.8402 3.78
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.070502
2 54.530147
3 51.840236
4 51.582514
5 51.246734
6 50.138446
7 50.082140
8 49.981317
9 49.786373
10 48.778400
11 48.723491
12 48.556320
13 48.354718
14 48.318131
15 48.283003
16 47.945784
17 47.436129
18 47.410139
19 47.215027
20 47.168418
21 47.135128
22 46.946324
23 46.931227
24 46.821226
25 46.731480
26 46.708833
27 46.700688
28 46.524335
29 46.509446
30 46.425770
31 46.114404
32 46.014174
33 46.004727
34 45.935019
35 45.919547
36 45.900098
37 45.839828
38 45.526987
39 45.413751
40 45.357297
41 45.349145
42 45.323906
43 45.166171
44 44.991796
45 44.972234
46 44.905134
47 44.621972
48 44.591553
49 44.539604
50 44.430703
51 43.970696
52 43.887064
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #4 of 6
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #4 of 6
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.389 0.910 0.196 +23.70 4.41 0 1 58.07/ 58.07
2 2 0.099 0.838 0.940 +21.67 4.05 8 1 54.53/ 54.53
3 5 0.462 0.676 0.994 +17.55 3.72 7 1 51.25/ 51.25
#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 $$
1 23.701228 1
2 21.672489 1
3 17.547627 1
$$
SET #9 of 12 TRIAL #5 of 6
--------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9589 (10.19)
Highest Score (Z-score): 69.0709 (5.41)
Lowest Score (Z-score): -29.8757 (-4.30)
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 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 0.932 0.475 0.999 69.9889 5.50
2 0.202 0.492 0.004 56.6225 4.18
3 0.201 0.491 0.003 56.0375 4.13
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.988936
2 56.622519
3 56.037523
4 55.886050
5 53.984984
6 53.513970
7 53.505780
8 53.338352
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #5 of 6
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #5 of 6
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.932 0.475 0.999 +31.60 5.50 0 1 69.99/ 69.99
2 8 0.989 0.813 0.693 +19.93 3.86 12 1 53.34/ 53.34
3 5 0.737 0.599 0.748 +19.67 3.93 9 1 53.98/ 53.98
#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 $$
1 31.602977 1
2 19.930643 1
3 19.669619 1
$$
SET #9 of 12 TRIAL #6 of 6
--------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7944
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4791 (10.12)
Highest Score (Z-score): 61.0772 (4.70)
Lowest Score (Z-score): -26.5405 (-3.95)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.372 0.981 0.507 62.0085 4.79
2 0.877 0.471 0.012 59.3244 4.53
3 0.878 0.473 0.014 59.0263 4.50
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.008460
2 59.324392
3 59.026288
4 57.751441
5 57.644011
6 54.458224
7 53.158326
8 53.022675
9 52.585562
10 52.436836
11 51.158802
12 50.994481
13 50.983381
14 50.575999
15 50.541865
16 50.424920
17 50.380480
18 50.125808
19 49.697748
20 49.583599
21 49.506755
22 49.475192
23 48.743088
24 48.631365
25 48.507523
26 48.378143
27 47.884425
28 47.850771
29 47.664136
30 47.564515
31 47.462219
32 47.364126
33 47.291614
34 47.259114
35 47.060170
36 46.891392
37 46.867484
38 46.805450
39 46.464022
40 46.300575
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #6 of 6
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 TRIAL #6 of 6
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.372 0.981 0.507 +27.15 4.79 0 1 62.01/ 62.01
2 3 0.878 0.473 0.014 +26.26 4.50 14 2 59.03/ 59.32
3 5 0.377 0.487 0.001 +21.91 4.36 15 2 57.64/ 57.75
#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 $$
1 27.147738 1
2 26.260681 2
3 21.912894 2
$$
------------------------------
TRANSLATION FUNCTION #10 OF 12
------------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Set #10: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 8 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 117.8 109.8 11.8 autoMR
4 243.5 67.4 188.0 autoMR
5 320.5 43.2 316.2 autoMR
6 313.0 47.9 323.5 autoMR
7 237.1 63.9 195.9 autoMR
8 231.3 58.8 200.0 autoMR
SET #10 of 12 TRIAL #1 of 8
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.2368
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4933 (10.45)
Highest Score (Z-score): 63.7002 (4.33)
Lowest Score (Z-score): -22.6186 (-3.93)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.952 0.794 0.331 64.6135 4.41
2 0.951 0.794 0.331 64.6072 4.41
3 0.849 0.465 0.021 61.9519 4.16
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.613457
2 64.607177
3 61.951868
4 61.647338
5 60.925661
6 60.656967
7 59.079369
8 58.829456
9 58.683092
10 58.130072
11 58.097813
12 56.334478
13 56.207599
14 56.042429
15 55.785953
16 55.740353
17 55.739607
18 55.260910
19 55.164872
20 54.708518
21 54.110384
22 53.746825
23 53.452432
24 53.335702
25 53.334684
26 53.285741
27 53.196524
28 53.110987
29 52.857423
30 52.815032
31 52.740071
32 52.713487
33 52.586897
34 52.504596
35 52.468686
36 52.322576
37 52.146982
38 52.108120
39 51.889108
40 51.281108
41 51.237141
42 51.034764
43 50.910578
44 50.812572
45 50.760597
46 50.599591
47 50.383403
48 50.171524
49 50.152368
50 50.068257
51 50.014278
52 49.794935
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #1 of 8
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.952 0.794 0.331 +26.34 4.41 0 2 64.61/ 64.61
2 5 0.787 0.962 0.535 +25.09 4.06 8 1 60.93/ 60.93
3 4 0.849 0.465 0.020 +24.37 4.13 9 2 61.65/ 61.95
#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 $$
1 26.343364 2
2 25.089980 1
3 24.369390 2
$$
SET #10 of 12 TRIAL #2 of 8
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7764 (10.40)
Highest Score (Z-score): 63.1049 (4.46)
Lowest Score (Z-score): -24.8345 (-4.00)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.827 0.454 0.014 63.7525 4.52
2 0.825 0.453 0.013 63.5055 4.50
3 0.297 0.273 0.855 62.8025 4.43
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.752541
2 63.505512
3 62.802511
4 59.361517
5 58.978656
6 58.966873
7 57.731021
8 56.395081
9 56.315153
10 55.748964
11 54.717027
12 54.514920
13 54.250884
14 53.605022
15 52.800471
16 52.757014
17 52.719725
18 52.704345
19 52.449755
20 51.711903
21 51.525081
22 51.334973
23 51.169481
24 51.008193
25 50.931975
26 50.439090
27 50.427297
28 50.281002
29 50.162283
30 50.092629
31 49.864684
32 49.759135
33 49.443293
34 49.110824
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #2 of 8
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.827 0.454 0.014 +31.57 4.52 0 2 63.75/ 63.75
2 3 0.297 0.273 0.855 +25.06 4.43 10 1 62.80/ 62.80
3 4 0.105 0.478 0.489 +24.76 4.10 13 1 59.36/ 59.36
#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 $$
1 31.567918 2
2 25.057319 1
3 24.756284 1
$$
SET #10 of 12 TRIAL #3 of 8
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3883
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5327 (10.40)
Highest Score (Z-score): 67.5701 (5.20)
Lowest Score (Z-score): -26.3813 (-3.84)
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 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 0.644 0.468 0.009 68.5934 5.29
2 0.934 0.981 0.492 64.2305 4.88
3 0.379 0.497 0.994 60.1545 4.48
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.593372
2 64.230539
3 60.154461
4 56.074143
5 55.162088
6 55.074505
7 51.501961
8 51.399960
9 50.717448
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #3 of 8
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.644 0.468 0.009 +35.63 5.29 0 1 68.59/ 68.59
2 2 0.934 0.981 0.492 +28.85 4.88 14 1 64.23/ 64.23
3 7 0.798 0.466 0.492 +19.15 3.65 13 3 51.50/ 55.16
#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 $$
1 35.625306 1
2 28.849574 1
3 19.150995 3
$$
SET #10 of 12 TRIAL #4 of 8
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6934
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7458 (10.24)
Highest Score (Z-score): 56.2741 (4.25)
Lowest Score (Z-score): -30.9001 (-4.26)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.148 0.016 0.513 56.5477 4.28
2 0.967 0.009 0.524 55.3248 4.16
3 0.969 0.013 0.526 54.8801 4.12
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.547686
2 55.324843
3 54.880073
4 52.739163
5 51.930097
6 51.789702
7 51.724294
8 51.303802
9 51.150627
10 49.121451
11 48.665012
12 48.520852
13 48.356822
14 48.081098
15 46.691109
16 46.503294
17 46.414411
18 45.633408
19 45.591318
20 45.554588
21 45.529207
22 45.190703
23 45.135807
24 44.957515
25 44.443340
26 44.265424
27 44.167550
28 43.976388
29 43.878388
30 43.770901
31 43.750477
32 43.747035
33 43.705795
34 43.612970
35 43.583742
36 43.523043
37 43.484861
38 43.399957
39 43.362134
40 43.262622
41 43.215537
42 43.109920
43 43.012017
44 42.997828
45 42.939240
46 42.763083
47 42.705742
48 42.624640
49 42.510942
50 42.392781
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #4 of 8
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.148 0.016 0.513 +22.20 4.28 0 1 56.55/ 56.55
2 3 0.969 0.013 0.526 +16.67 4.12 4 4 54.88/ 55.32
3 10 0.023 0.493 0.508 +13.40 3.55 10 2 49.12/ 49.12
#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 $$
1 22.197002 1
2 16.668492 4
3 13.397196 2
$$
SET #10 of 12 TRIAL #5 of 8
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8812
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1755 (9.93)
Highest Score (Z-score): 71.8066 (5.60)
Lowest Score (Z-score): -20.8371 (-3.73)
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 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 0.659 0.474 0.001 73.2482 5.75
2 0.898 0.465 0.004 65.0828 4.92
3 0.897 0.465 0.004 64.8871 4.90
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.248153
2 65.082842
3 64.887129
4 60.265736
5 59.876358
6 57.035630
7 56.658453
8 56.534331
9 56.108399
10 56.066561
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #5 of 8
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.659 0.474 0.001 +36.48 5.75 0 1 73.25/ 73.25
2 3 0.897 0.465 0.004 +27.18 4.90 5 2 64.89/ 65.08
3 7 0.412 0.509 0.963 +22.35 4.08 6 2 56.66/ 56.66
#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 $$
1 36.477083 1
2 27.176942 2
3 22.350639 2
$$
SET #10 of 12 TRIAL #6 of 8
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4092 (9.87)
Highest Score (Z-score): 71.0625 (5.54)
Lowest Score (Z-score): -22.8548 (-3.98)
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 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 0.663 0.478 0.999 71.5166 5.58
2 0.162 0.476 0.000 64.2586 4.85
3 0.893 0.456 0.005 61.0040 4.52
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.516590
2 64.258577
3 61.003985
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #6 of 8
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.663 0.478 0.999 +35.66 5.58 0 1 71.52/ 71.52
2 2 0.162 0.476 0.000 +26.69 4.85 10 1 64.26/ 64.26
3 3 0.893 0.456 0.005 +23.13 4.52 5 1 61.00/ 61.00
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.660933 1
2 26.685431 1
3 23.132577 1
$$
SET #10 of 12 TRIAL #7 of 8
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5357 (10.20)
Highest Score (Z-score): 61.3773 (4.89)
Lowest Score (Z-score): -29.9379 (-4.07)
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 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 0.145 0.015 0.509 61.7134 4.92
2 0.145 0.015 0.510 61.5510 4.90
3 0.917 0.019 0.487 59.9059 4.74
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.713399
2 61.551025
3 59.905887
4 59.211109
5 53.744372
6 53.515536
7 53.416398
8 51.750746
9 50.367105
10 49.721841
11 49.541829
12 49.004024
13 48.163648
14 47.921951
15 47.847491
16 47.507788
17 47.449586
18 47.393949
19 47.382519
20 46.884250
21 46.269097
22 45.862762
23 45.712637
24 45.700165
25 45.660415
26 45.539319
27 45.454687
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #7 of 8
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.145 0.015 0.509 +28.93 4.92 0 2 61.71/ 61.71
2 4 0.916 0.020 0.486 +23.37 4.67 5 2 59.21/ 59.91
3 10 0.228 0.506 0.984 +20.34 3.74 14 2 49.72/ 50.37
#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 $$
1 28.927729 2
2 23.366567 2
3 20.343878 2
$$
SET #10 of 12 TRIAL #8 of 8
---------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8159
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1217 (10.26)
Highest Score (Z-score): 58.2375 (4.59)
Lowest Score (Z-score): -28.7495 (-3.89)
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 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 0.135 0.016 0.508 58.9964 4.67
2 0.242 0.511 0.986 52.8860 4.07
3 0.240 0.510 0.986 52.6618 4.05
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.996390
2 52.885994
3 52.661821
4 52.147075
5 51.850990
6 50.598152
7 50.415727
8 50.313027
9 50.271448
10 49.730732
11 49.567275
12 49.526556
13 49.189131
14 48.904694
15 48.355414
16 48.312748
17 48.144823
18 48.110040
19 47.935661
20 47.339747
21 46.951743
22 46.881668
23 46.787795
24 46.176413
25 46.120722
26 46.091046
27 45.956020
28 45.762916
29 45.128121
30 44.997557
31 44.944917
32 44.728560
33 43.942165
34 43.880874
35 43.727802
36 43.640873
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #8 of 8
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.135 0.016 0.508 +27.77 4.67 0 1 59.00/ 59.00
2 3 0.240 0.510 0.986 +19.61 4.05 14 2 52.66/ 52.89
3 11 0.516 0.485 0.011 +18.14 3.75 14 3 49.57/ 50.60
#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 $$
1 27.766023 1
2 19.609201 2
3 18.135297 3
$$
------------------------------
TRANSLATION FUNCTION #11 OF 12
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Set #11: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 223.6 29.8 218.5 autoMR
SET #11 of 12 TRIAL #1 of 2
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.6522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7902 (10.41)
Highest Score (Z-score): 67.7193 (4.89)
Lowest Score (Z-score): -24.6914 (-3.99)
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 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 0.533 0.499 0.991 68.6756 4.99
2 0.034 0.494 0.005 63.5142 4.49
3 0.038 0.498 0.007 63.1540 4.46
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.675583
2 63.514187
3 63.153985
4 62.249062
5 61.822794
6 58.815765
7 58.344609
8 57.946013
9 56.501593
10 56.124517
11 56.034886
12 55.767357
13 55.554831
14 55.425587
15 55.292681
16 55.050333
17 54.941435
18 54.446071
19 54.261291
20 54.236484
21 53.674777
22 52.665043
23 52.432120
24 52.363302
25 52.321566
26 52.304079
27 52.282885
28 52.258378
29 52.167999
30 52.112412
31 52.041478
32 52.003673
33 51.960243
34 51.896270
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #1 of 2
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.533 0.499 0.991 +28.79 4.99 0 1 68.68/ 68.68
2 4 0.028 0.489 0.004 +22.75 4.37 10 4 62.25/ 63.51
3 8 0.748 0.500 0.003 +21.72 3.95 4 2 57.95/ 58.34
#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 $$
1 28.789068 1
2 22.753144 4
3 21.715338 2
$$
SET #11 of 12 TRIAL #2 of 2
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8036
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3385 (10.08)
Highest Score (Z-score): 55.1502 (4.15)
Lowest Score (Z-score): -30.895 (-4.39)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.923 0.319 0.437 55.3965 4.17
2 0.086 0.721 0.675 53.5186 3.99
3 0.084 0.718 0.674 53.4087 3.97
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.396498
2 53.518613
3 53.408655
4 53.169392
5 51.439458
6 51.269695
7 51.025807
8 50.255549
9 50.243419
10 49.512151
11 49.508358
12 48.504870
13 48.209626
14 48.058572
15 47.893222
16 47.836269
17 47.639313
18 47.551964
19 47.431186
20 47.086045
21 47.014167
22 46.920767
23 46.773273
24 46.592651
25 46.567441
26 46.549886
27 46.224411
28 46.091290
29 45.408811
30 45.381876
31 45.346031
32 45.238626
33 44.951862
34 44.825030
35 44.813804
36 44.793997
37 44.767922
38 44.763097
39 44.705572
40 44.673440
41 44.668445
42 44.411936
43 44.353650
44 44.284818
45 44.049758
46 44.019464
47 43.865650
48 43.803340
49 43.688313
50 43.531591
51 42.524750
52 42.344063
53 42.294797
54 41.832281
55 41.814426
56 41.783182
57 41.748103
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #2 of 2
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 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 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.976 0.511 0.991 +21.49 3.95 0 1 53.17/ 53.17
2 1 0.923 0.319 0.437 +20.08 4.17 14 1 55.40/ 55.40
3 10 0.105 0.829 0.401 +19.25 3.59 11 1 49.51/ 49.51
#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 $$
1 21.486452 1
2 20.080919 1
3 19.248997 1
$$
------------------------------
TRANSLATION FUNCTION #12 OF 12
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Set #12: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 6 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 320.5 43.2 316.2 autoMR
4 67.2 72.5 184.1 autoMR
5 117.8 109.8 11.8 autoMR
6 313.0 47.9 323.5 autoMR
SET #12 of 12 TRIAL #1 of 6
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.3213
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.9388 (9.97)
Highest Score (Z-score): 67.9519 (4.51)
Lowest Score (Z-score): -21.1763 (-4.42)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.821 0.485 0.001 68.6598 4.58
2 0.819 0.483 0.000 67.9383 4.51
3 0.845 0.506 0.007 65.0134 4.22
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.659846
2 67.938252
3 65.013403
4 64.574628
5 61.919906
6 61.532575
7 60.889411
8 60.069423
9 60.022353
10 59.564911
11 59.275196
12 57.790121
13 57.072583
14 56.999931
15 56.948394
16 56.943775
17 56.895221
18 56.748269
19 56.705175
20 56.273393
21 56.200214
22 56.138875
23 56.039315
24 55.521015
25 55.424702
26 55.390725
27 55.261565
28 55.085157
29 54.977242
30 54.746803
31 54.740742
32 54.596565
33 54.572049
34 54.448862
35 54.060896
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #1 of 6
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #1 of 6
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.821 0.485 0.001 +32.35 4.58 0 3 68.66/ 68.66
2 6 0.371 0.114 0.375 +27.72 3.87 13 2 61.53/ 61.92
3 4 0.614 0.007 0.007 +25.20 4.17 9 1 64.57/ 64.57
#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 $$
1 32.348802 3
2 27.717510 2
3 25.203011 1
$$
SET #12 of 12 TRIAL #2 of 6
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.4554
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.806 (10.16)
Highest Score (Z-score): 62.4731 (4.50)
Lowest Score (Z-score): -27.5025 (-4.36)
Finding symmetry equivalents...
Done
706 unique interpolated peaks in FTF
Storing points...
Done
706 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.581 0.988 0.000 62.9462 4.54
2 0.560 0.975 0.990 60.6072 4.31
3 0.810 0.479 1.000 58.4346 4.10
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.946243
2 60.607166
3 58.434635
4 58.096368
5 57.400653
6 57.266390
7 57.126738
8 52.984216
9 52.359962
10 52.260543
11 52.168100
12 52.161222
13 52.124519
14 51.802402
15 51.167536
16 50.926540
17 50.790247
18 50.698194
19 50.571221
20 50.278373
21 50.245989
22 49.534184
23 49.432518
24 49.319667
25 49.230375
26 49.216888
27 48.635177
28 48.425918
29 48.337480
30 48.332027
31 48.272035
32 48.267904
33 48.236191
34 48.199106
35 48.051548
36 48.003480
37 47.982194
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #2 of 6
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #2 of 6
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.581 0.988 0.000 +22.95 4.54 0 2 62.95/ 62.95
2 3 0.810 0.479 1.000 +21.64 4.10 9 2 58.43/ 58.43
3 7 0.199 0.511 0.995 +19.49 3.97 9 1 57.13/ 57.13
#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 $$
1 22.946702 2
2 21.644846 2
3 19.485138 1
$$
SET #12 of 12 TRIAL #3 of 6
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2711
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0529 (9.93)
Highest Score (Z-score): 58.0893 (4.13)
Lowest Score (Z-score): -16.246 (-3.35)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.480 0.982 0.492 59.0701 4.23
2 0.485 0.985 0.493 58.5135 4.18
3 0.914 0.064 0.920 58.1811 4.14
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.070080
2 58.513478
3 58.181065
4 55.504898
5 55.238235
6 55.174827
7 55.009975
8 54.436101
9 54.086476
10 52.910491
11 52.419323
12 51.990236
13 51.950919
14 51.783636
15 51.580222
16 51.519031
17 51.417681
18 51.393705
19 51.379786
20 51.358108
21 50.552218
22 50.201067
23 50.192651
24 50.139315
25 49.783188
26 49.621194
27 49.578978
28 49.417954
29 48.494983
30 48.444219
31 48.248070
32 48.228685
33 48.169032
34 48.166173
35 48.010838
36 47.987862
37 47.942054
38 47.940066
39 47.896293
40 47.881236
41 47.864421
42 47.860866
43 47.768392
44 47.740129
45 47.689220
46 47.677824
47 47.620659
48 47.508523
49 47.472310
50 47.346578
51 47.270091
52 47.218882
53 47.179249
54 47.090755
55 46.987266
56 46.845341
57 46.749558
58 46.651375
59 46.513894
60 46.338414
61 46.306963
62 46.241917
63 46.173760
64 45.994081
65 45.749673
66 45.693618
67 45.652927
68 45.606410
69 45.556108
70 45.471435
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #3 of 6
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #3 of 6
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.914 0.064 0.920 +20.79 4.14 0 1 58.18/ 58.18
2 1 0.480 0.982 0.492 +19.95 4.23 13 2 59.07/ 59.07
3 5 0.422 0.488 0.507 +18.37 3.85 13 2 55.24/ 55.24
#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 $$
1 20.794170 1
2 19.951283 2
3 18.365922 2
$$
SET #12 of 12 TRIAL #4 of 6
---------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4228
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8027 (9.83)
Highest Score (Z-score): 57.938 (4.19)
Lowest Score (Z-score): -22.2913 (-3.98)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.770 0.805 0.200 58.7021 4.26
2 0.771 0.808 0.202 58.5813 4.25
3 0.278 0.015 0.514 57.0515 4.10
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.702068
2 58.581303
3 57.051455
4 54.927504
5 54.717111
6 54.604263
7 53.839237
8 53.226334
9 52.806290
10 52.607097
11 52.448056
12 51.838617
13 51.782149
14 51.484633
15 51.378551
16 50.296258
17 50.122015
18 49.905421
19 49.780108
20 49.777598
21 49.372746
22 49.313643
23 49.075766
24 49.033533
25 49.031406
26 48.177273
27 47.496896
28 47.385197
29 47.330129
30 47.294280
31 46.778623
32 46.704625
33 46.675638
34 46.611160
35 46.354336
36 46.350431
37 46.323376
38 46.278734
39 46.208401
40 45.999753
41 45.927202
42 45.905219
43 45.757046
44 45.457205
45 45.430180
46 45.381958
47 45.365924
48 45.329221
49 45.262119
50 45.223898
51 45.199580
52 45.166990
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #4 of 6
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #4 of 6
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.771 0.808 0.202 +26.18 4.25 0 2 58.58/ 58.70
2 4 0.810 0.484 0.008 +24.69 3.88 8 2 54.93/ 54.93
3 3 0.278 0.015 0.514 +22.86 4.10 11 2 57.05/ 57.05
#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 $$
1 26.181050 2
2 24.690911 2
3 22.859641 2
$$
SET #12 of 12 TRIAL #5 of 6
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.371
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.52 (10.11)
Highest Score (Z-score): 64.0541 (4.90)
Lowest Score (Z-score): -24.5178 (-3.86)
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 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 0.029 0.785 0.231 64.7534 4.97
2 0.029 0.786 0.231 64.2721 4.92
3 0.320 0.494 0.003 60.8097 4.58
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.753434
2 64.272106
3 60.809698
4 57.511726
5 57.000262
6 56.470765
7 53.034441
8 52.602804
9 52.435369
10 52.178197
11 51.002955
12 50.931579
13 50.686642
14 50.563950
15 50.460342
16 49.858338
17 49.470150
18 49.388428
19 49.387984
20 49.382842
21 49.041677
22 48.551852
23 48.528880
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #5 of 6
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #5 of 6
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.029 0.785 0.231 +32.86 4.97 0 2 64.75/ 64.75
2 4 0.881 0.015 0.484 +23.97 4.25 9 1 57.51/ 57.51
3 3 0.320 0.494 0.003 +23.92 4.58 12 1 60.81/ 60.81
#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 $$
1 32.859269 2
2 23.974821 1
3 23.922783 1
$$
SET #12 of 12 TRIAL #6 of 6
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.808
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3331 (10.00)
Highest Score (Z-score): 65.0857 (4.97)
Lowest Score (Z-score): -22.3881 (-3.77)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.477 0.985 0.489 66.1588 5.08
2 0.472 0.982 0.488 66.0787 5.07
3 0.650 0.979 1.000 57.6836 4.23
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.158760
2 66.078681
3 57.683555
4 52.627853
5 52.431714
6 52.245067
7 51.139193
8 50.845956
9 50.815840
10 49.769837
11 49.752232
$$
Scoring 3 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #6 of 6
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #6 of 6
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.472 0.982 0.488 +25.67 5.07 0 2 66.08/ 66.16
2 3 0.650 0.979 1.000 +17.44 4.23 14 1 57.68/ 57.68
3 6 0.208 0.003 0.486 +17.32 3.69 6 2 52.25/ 52.43
#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 $$
1 25.671903 2
2 17.442379 1
3 17.319714 2
$$
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 33.9 4.01 32.3 4.28 30.7 4.55 autoMR P 1
1 2 36.0 4.50 31.7 4.38 30.8 4.31 autoMR P 1
1 3 26.4 4.19 26.1 3.68 26.0 4.05 autoMR P 1
1 4 32.1 4.54 32.1 4.52 32.1 4.43 autoMR P 1
1 5 34.4 4.64 31.7 4.36 28.0 3.75 autoMR P 1
1 6 30.2 4.58 25.1 3.80 25.1 3.85 autoMR P 1
1 7 28.3 4.30 28.1 4.21 26.2 3.79 autoMR P 1
1 8 27.9 4.63 24.7 3.94 21.7 3.64 autoMR P 1
1 9 36.9 5.45 32.9 4.73 29.8 4.83 autoMR P 1
1 10 41.2 5.54 34.1 4.71 25.8 4.19 autoMR P 1
1 11 23.7 4.22 22.7 4.19 22.0 3.79 autoMR P 1
1 12 26.1 4.27 25.5 3.96 24.5 3.56 autoMR P 1
1 13 40.9 5.43 27.5 4.20 25.5 3.88 autoMR P 1
1 14 42.2 5.49 30.1 4.49 28.5 4.32 autoMR P 1
1 15 28.7 4.04 23.2 3.77 22.7 3.99 autoMR P 1
1 16 37.1 5.36 36.1 5.48 31.0 4.71 autoMR P 1
1 17 23.7 3.88 23.5 4.02 18.9 3.71 autoMR P 1
1 18 44.4 6.38 28.6 4.44 28.1 4.44 autoMR P 1
1 19 38.7 5.43 26.0 4.23 21.5 3.79 autoMR P 1
1 20 28.1 4.45 23.4 3.99 22.5 4.26 autoMR P 1
1 21 35.4 5.15 23.4 3.84 23.2 3.62 autoMR P 1
1 22 24.6 3.88 22.3 3.62 22.1 3.60 autoMR P 1
1 23 30.4 5.00 24.5 4.18 22.5 4.23 autoMR P 1
1 24 40.1 5.29 25.4 4.37 24.5 4.34 autoMR P 1
1 25 32.5 4.69 29.0 4.70 24.3 3.89 autoMR P 1
1 26 35.6 4.83 23.2 3.64 22.1 4.19 autoMR P 1
1 27 22.0 4.26 19.8 4.11 19.6 3.63 autoMR P 1
1 28 35.5 5.27 25.6 4.76 21.4 4.03 autoMR P 1
1 29 27.7 4.16 27.6 4.42 24.7 4.16 autoMR P 1
1 30 27.8 4.78 20.7 4.26 18.2 3.71 autoMR P 1
1 31 36.8 5.34 26.8 4.71 22.9 4.25 autoMR P 1
1 32 27.4 4.23 24.2 4.01 23.6 3.89 autoMR P 1
1 33 27.1 3.87 25.4 4.18 25.2 4.04 autoMR P 1
1 34 33.6 5.08 28.3 4.81 25.7 4.38 autoMR P 1
1 35 21.7 3.91 21.7 3.72 19.7 3.77 autoMR P 1
1 36 19.5 3.93 19.0 3.49 18.3 3.81 autoMR P 1
1 37 25.1 4.74 22.4 4.50 19.0 3.81 autoMR P 1
1 38 29.0 5.02 22.1 4.30 21.2 3.83 autoMR P 1
--- ---
2 1 27.1 3.92 25.4 3.95 25.0 3.67 autoMR P 1
2 2 29.5 4.32 28.3 4.42 28.0 3.89 autoMR P 1
2 3 29.3 4.17 26.8 3.90 26.5 4.49 autoMR P 1
2 4 33.0 4.79 27.2 3.61 26.3 4.85 autoMR P 1
2 5 32.2 4.77 29.0 4.09 24.8 4.03 autoMR P 1
2 6 32.1 4.71 29.3 4.33 26.2 4.43 autoMR P 1
2 7 27.2 4.92 22.1 3.63 21.4 3.87 autoMR P 1
2 8 38.0 5.92 22.2 4.42 - - autoMR P 1
2 9 22.9 4.04 21.4 4.42 21.3 3.75 autoMR P 1
2 10 38.4 5.63 30.1 4.88 24.6 4.57 autoMR P 1
2 11 27.1 4.62 25.6 4.46 24.7 3.76 autoMR P 1
2 12 33.2 5.24 25.9 4.70 16.5 3.72 autoMR P 1
2 13 24.7 4.38 19.9 3.89 17.7 3.79 autoMR P 1
2 14 20.0 4.36 17.7 3.48 17.0 4.65 autoMR P 1
2 15 22.6 4.66 19.5 3.85 19.1 3.76 autoMR P 1
2 16 22.3 4.26 20.6 3.86 19.8 4.06 autoMR P 1
2 17 27.5 4.25 24.6 4.16 22.2 4.21 autoMR P 1
2 18 21.2 4.15 18.0 3.12 17.2 3.42 autoMR P 1
2 19 31.5 4.91 28.7 4.85 20.1 3.93 autoMR P 1
2 20 16.6 4.25 16.3 3.77 14.2 3.71 autoMR P 1
2 21 17.6 4.32 15.9 4.34 15.3 3.73 autoMR P 1
2 22 20.0 4.47 19.8 4.21 19.0 4.47 autoMR P 1
2 23 18.9 4.25 18.7 4.02 16.8 3.89 autoMR P 1
--- ---
3 1 32.6 4.59 30.9 3.79 28.3 3.84 autoMR P 1
3 2 31.7 4.72 29.4 4.09 26.9 4.17 autoMR P 1
3 3 31.5 4.70 29.3 4.50 28.6 3.98 autoMR P 1
3 4 26.6 4.37 24.4 3.91 23.0 4.19 autoMR P 1
3 5 23.7 4.36 20.5 3.81 19.8 3.90 autoMR P 1
3 6 24.3 4.47 20.9 4.52 19.5 3.57 autoMR P 1
3 7 32.6 4.85 20.9 3.97 20.6 4.10 autoMR P 1
3 8 26.0 4.47 24.6 4.49 20.3 3.48 autoMR P 1
3 9 35.6 6.13 - - - - autoMR P 1
3 10 26.0 4.36 23.6 4.17 21.3 3.99 autoMR P 1
3 11 25.3 4.30 23.7 4.17 19.8 4.07 autoMR P 1
3 12 24.6 4.80 24.1 4.26 22.6 4.30 autoMR P 1
3 13 16.3 3.55 15.1 4.12 14.6 3.74 autoMR P 1
--- ---
4 1 38.7 5.47 34.7 4.69 30.9 4.33 autoMR P 1
4 2 28.7 4.77 28.1 4.33 24.5 3.81 autoMR P 1
4 3 27.7 4.41 24.5 4.16 23.8 3.95 autoMR P 1
4 4 24.2 3.95 22.7 3.86 21.6 3.77 autoMR P 1
4 5 25.4 4.08 22.3 4.40 20.7 4.20 autoMR P 1
4 6 33.3 4.96 22.0 4.34 21.4 4.12 autoMR P 1
4 7 20.4 3.96 16.9 3.93 16.5 3.68 autoMR P 1
--- ---
5 1 25.4 4.01 25.3 3.69 25.2 4.33 autoMR P 1
5 2 26.0 3.92 25.8 3.92 24.3 4.05 autoMR P 1
5 3 28.6 4.38 27.4 4.68 22.9 3.67 autoMR P 1
5 4 25.6 4.01 25.2 4.19 24.0 3.72 autoMR P 1
5 5 29.2 4.46 17.6 3.53 16.8 3.19 autoMR P 1
5 6 24.1 4.24 20.9 4.09 18.9 3.63 autoMR P 1
5 7 22.7 4.14 22.5 4.01 21.5 4.13 autoMR P 1
5 8 26.3 4.63 21.1 3.90 19.9 4.08 autoMR P 1
5 9 24.2 4.36 23.7 4.36 21.5 4.36 autoMR P 1
--- ---
6 1 24.2 4.38 23.4 4.23 20.6 4.11 autoMR P 1
6 2 29.0 5.10 20.3 4.72 17.9 4.63 autoMR P 1
6 3 20.0 3.84 18.5 4.12 18.3 4.16 autoMR P 1
6 4 23.7 4.11 22.5 4.07 21.8 4.10 autoMR P 1
6 5 31.8 4.92 24.8 4.42 24.3 4.64 autoMR P 1
6 6 26.8 4.59 16.7 3.78 16.1 3.72 autoMR P 1
6 7 20.2 4.28 17.6 3.77 17.5 4.14 autoMR P 1
6 8 23.6 3.87 22.0 3.86 20.2 4.10 autoMR P 1
--- ---
7 1 35.8 5.10 29.5 4.53 28.7 4.44 autoMR P 1
7 2 33.0 5.06 19.4 3.73 19.2 3.47 autoMR P 1
7 3 25.6 4.85 23.6 4.20 22.2 4.31 autoMR P 1
7 4 26.5 4.31 26.3 4.54 22.9 3.87 autoMR P 1
7 5 22.3 3.78 21.5 4.16 19.7 4.10 autoMR P 1
7 6 22.1 4.16 21.4 3.98 20.2 4.05 autoMR P 1
7 7 24.5 4.20 20.8 3.85 20.5 4.05 autoMR P 1
--- ---
8 1 36.7 4.73 27.5 4.26 27.1 4.02 autoMR P 1
8 2 27.8 4.50 25.6 4.38 23.3 4.83 autoMR P 1
8 3 30.5 4.57 27.1 4.67 21.7 3.95 autoMR P 1
8 4 26.7 4.32 22.2 3.33 20.9 3.64 autoMR P 1
8 5 29.7 5.05 20.2 3.43 20.2 4.63 autoMR P 1
8 6 23.6 4.16 22.5 4.12 21.0 4.17 autoMR P 1
8 7 27.9 5.07 22.0 4.32 21.8 4.09 autoMR P 1
--- ---
9 1 42.8 5.41 37.7 4.84 28.7 3.87 autoMR P 1
9 2 30.4 4.70 28.7 4.62 28.4 4.18 autoMR P 1
9 3 41.8 6.02 21.8 4.48 18.5 4.14 autoMR P 1
9 4 23.7 4.41 21.7 4.05 17.5 3.72 autoMR P 1
9 5 31.6 5.50 19.9 3.86 19.7 3.93 autoMR P 1
9 6 27.1 4.79 26.3 4.50 21.9 4.36 autoMR P 1
--- ---
10 1 26.3 4.41 25.1 4.06 24.4 4.13 autoMR P 1
10 2 31.6 4.52 25.1 4.43 24.8 4.10 autoMR P 1
10 3 35.6 5.29 28.8 4.88 19.2 3.65 autoMR P 1
10 4 22.2 4.28 16.7 4.12 13.4 3.55 autoMR P 1
10 5 36.5 5.75 27.2 4.90 22.4 4.08 autoMR P 1
10 6 35.7 5.58 26.7 4.85 23.1 4.52 autoMR P 1
10 7 28.9 4.92 23.4 4.67 20.3 3.74 autoMR P 1
10 8 27.8 4.67 19.6 4.05 18.1 3.75 autoMR P 1
--- ---
11 1 28.8 4.99 22.8 4.37 21.7 3.95 autoMR P 1
11 2 21.5 3.95 20.1 4.17 19.2 3.59 autoMR P 1
--- ---
12 1 32.3 4.58 27.7 3.87 25.2 4.17 autoMR P 1
12 2 22.9 4.54 21.6 4.10 19.5 3.97 autoMR P 1
12 3 20.8 4.14 20.0 4.23 18.4 3.85 autoMR P 1
12 4 26.2 4.25 24.7 3.88 22.9 4.10 autoMR P 1
12 5 32.9 4.97 24.0 4.25 23.9 4.58 autoMR P 1
12 6 25.7 5.07 17.4 4.23 17.3 3.69 autoMR P 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = 44.3682
Top TFZ = 6.3804
Mean TF = -20.6255
Percent used for purge = 75%
Cutoff for acceptance = 28.1
TFZ used for final selection = 8
Number of solutions stored before final selection = 3080
Number of solutions stored (deleted) after final selection = 106 (2974)
$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 $$
1 44.37 6.38
2 42.80 5.41
3 42.18 5.49
4 41.76 6.02
5 41.25 5.54
6 40.94 5.43
7 40.11 5.29
8 38.70 5.43
9 38.68 5.47
10 38.40 5.63
11 38.01 5.92
12 37.72 4.84
13 37.05 5.36
14 36.92 5.45
15 36.79 5.34
16 36.65 4.73
17 36.48 5.75
18 36.10 5.48
19 36.05 4.50
20 35.77 5.10
21 35.66 5.58
22 35.63 5.29
23 35.60 4.83
24 35.59 6.13
25 35.54 5.27
26 35.38 5.15
27 34.71 4.69
28 34.36 4.64
29 34.08 4.71
30 33.90 4.01
31 33.60 5.08
32 33.32 4.96
33 33.17 5.24
34 33.00 4.79
35 32.95 5.06
36 32.86 4.97
37 32.86 4.73
38 32.63 4.85
39 32.58 4.59
40 32.48 4.69
41 32.35 4.58
42 32.32 4.28
43 32.24 4.77
44 32.14 4.54
45 32.13 4.52
46 32.08 4.71
47 32.07 4.43
48 31.91 4.45
49 31.85 4.92
50 31.74 4.72
51 31.72 4.38
52 31.66 4.36
53 31.60 5.50
54 31.57 4.52
55 31.49 4.91
56 31.49 4.70
57 31.02 4.71
58 30.93 3.79
59 30.85 4.33
60 30.76 4.31
61 30.74 4.55
62 30.65 4.48
63 30.49 4.57
64 30.43 5.00
65 30.41 4.70
66 30.31 3.67
67 30.23 4.58
68 30.14 4.49
69 30.07 4.88
70 29.79 4.83
71 29.72 5.05
72 29.50 3.65
73 29.48 4.53
74 29.47 4.32
75 29.38 4.57
76 29.35 4.09
77 29.33 4.50
78 29.32 4.33
79 29.27 4.17
80 29.20 4.46
81 29.04 5.10
82 29.01 4.09
83 28.97 5.02
84 28.95 4.70
85 28.93 4.92
86 28.85 4.88
87 28.79 4.99
88 28.75 4.44
89 28.73 4.62
90 28.72 3.87
91 28.71 4.04
92 28.69 4.77
93 28.66 4.85
94 28.64 4.38
95 28.63 4.44
96 28.57 3.98
97 28.51 4.32
98 28.49 4.20
99 28.44 4.18
100 28.33 4.81
101 28.31 4.42
102 28.31 3.84
103 28.29 4.30
104 28.27 3.96
105 28.15 3.88
106 28.15 4.33
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 13 mins 5.86 secs ( 785.86 secs)
Finished: Sun Aug 25 21:58:56 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 = 152
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
(0.1)
Trace length = 8
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 106 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=26 RFZ=3.9 TFZ=6.4
2 2 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=5.4
3 3 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.5
4 4 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.1 TFZ=6.0
5 5 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.5
6 6 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.4
7 7 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.3
8 8 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=5.4
9 9 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=5.5
10 10 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.1 TFZ=5.6
11 11 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.2 TFZ=5.9
12 12 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=4.8
13 13 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.4
14 14 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=5.5
15 15 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=5.3
16 16 0 YES P 1 ... PAK=0 LLG=16 RFZ=5.5 TFZ=4.7
17 17 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=5.7
18 18 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.5
19 19 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.5
20 20 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=5.1
21 21 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=5.6
22 22 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=5.3
23 23 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.8
24 24 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.2 TFZ=6.1
25 25 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.3
26 26 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=5.1
27 27 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.7
28 28 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.6
29 29 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.7
30 30 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.0
31 31 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.5 TFZ=5.1
32 32 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.6 TFZ=5.0
33 33 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.0 TFZ=5.2
34 34 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.7 TFZ=4.8
35 35 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.8 TFZ=5.1
36 36 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=5.0
37 37 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=4.7
38 38 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.3 TFZ=4.8
39 39 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=4.6
40 40 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.7
41 41 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.5 TFZ=4.6
42 42 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.3
43 43 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.4 TFZ=4.8
44 44 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
45 45 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
46 46 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.3 TFZ=4.7
47 47 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.4
48 48 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
49 49 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.4 TFZ=4.9
50 50 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.0 TFZ=4.7
51 51 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.4
52 52 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.4
53 53 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=5.5
54 54 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.2 TFZ=4.5
55 55 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.9 TFZ=4.9
56 56 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.7
57 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=4.7
58 57 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=3.8
59 >1 NO P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.3
60 58 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.3
61 59 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.5
62 60 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.5
63 61 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.8 TFZ=4.6
64 62 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.0
65 63 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.7
66 64 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=3.7
67 65 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.6
68 66 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.5
69 67 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.1 TFZ=4.9
70 68 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=4.8
71 69 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.7 TFZ=5.1
72 70 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=3.6
73 71 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=4.5
74 72 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=4.3
75 73 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.6
76 74 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.0 TFZ=4.1
77 75 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.5
78 76 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.3 TFZ=4.3
79 77 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.8 TFZ=4.2
80 78 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.6 TFZ=4.5
81 79 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.5 TFZ=5.1
82 80 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.4 TFZ=4.1
83 81 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.4 TFZ=5.0
84 82 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.7
85 83 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=4.9
86 84 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=4.9
87 85 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.0 TFZ=5.0
88 86 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=4.4
89 87 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.6
90 88 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=3.9
91 89 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.0
92 >1 NO P 1 ... PAK=0 LLG=17 RFZ=5.2 TFZ=4.8
93 90 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.9 TFZ=4.8
94 91 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.9 TFZ=4.4
95 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=4.4
96 92 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.0
97 >1 NO P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.3
98 93 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.2
99 94 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.2
100 95 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.5 TFZ=4.8
101 >1 NO P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=4.4
102 96 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=3.8
103 97 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.3
104 98 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.0
105 99 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=3.9
106 100 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.2 TFZ=4.3
100 accepted of 106 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 13 mins 9.83 secs ( 789.83 secs)
Finished: Sun Aug 25 21:58:56 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): 1.55 25.69 (5510)
-------------------
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 (100 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
----------
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 100 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|========| DONE
REFINING SET # 1 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.52 -0.49 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
43.996 45.768 1.772
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 -1.2331 -0.6697 +0.6745 +0.1271 -0.1120 +0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 2 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.12 -0.53 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
42.623 44.320 1.697
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 +0.4826 -1.2130 -1.1875 +0.0768 +0.0365 -0.0160 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 74.9 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 3 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC 0.41 0.52 0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.283 43.502 2.219
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 -2.1385 +1.1915 -0.7382 +0.1540 +0.0660 +0.0522 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
REFINING SET # 4 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.06 -0.52 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
41.716 43.709 1.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5644 -0.6420 -1.0391 +0.1470 -0.0687 -0.0039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 5 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC 0.04 0.52 -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
40.778 45.944 5.166
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4478 +0.8288 -2.6128 -0.2384 -0.0022 -0.0391 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 6 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.12 0.53 -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
40.408 45.782 5.374
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2813 +0.0430 +1.0887 -0.0959 +0.0712 -0.0105 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 7 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.1 124.0 10.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
39.711 45.944 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.6429 -3.7708 +3.7478 -0.0997 +0.0798 -0.2697 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 1 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.52 -0.49 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 43.996
#1 45.655 1.659 1.659
#2 45.749 1.753 0.094
#3 45.756 1.760 0.007
#4 45.762 1.766 0.006
#5 45.764 1.768 0.002
#6 45.767 1.771 0.003
#7 45.767 1.772 0.001
#8 45.768 1.772 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
43.996 45.768 1.772
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 -1.2331 -0.6697 +0.6745 +0.1271 -0.1120 +0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 2 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.12 -0.53 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 42.623
#1 43.823 1.200 1.200
#2 44.241 1.618 0.418
#3 44.318 1.695 0.077
#4 44.320 1.697 0.002
#5 44.320 1.697 0.000
#6 44.320 1.697 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
42.623 44.320 1.697
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 +0.4826 -1.2130 -1.1875 +0.0768 +0.0365 -0.0160 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 74.9 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 3 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC 0.41 0.52 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 41.283
#1 43.216 1.933 1.933
#2 43.420 2.137 0.204
#3 43.483 2.200 0.063
#4 43.499 2.216 0.016
#5 43.502 2.219 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.283 43.502 2.219
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 -2.1385 +1.1915 -0.7382 +0.1540 +0.0660 +0.0522 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
REFINING SET # 4 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.06 -0.52 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 41.716
#1 43.609 1.893 1.893
#2 43.624 1.908 0.015
#3 43.697 1.981 0.073
#4 43.702 1.986 0.005
#5 43.704 1.988 0.002
#6 43.706 1.990 0.002
#7 43.709 1.993 0.003
#8 43.709 1.993 0.000
#9 43.709 1.993 0.000
#10 43.709 1.993 0.000
#11 43.709 1.993 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.716 43.709 1.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5644 -0.6420 -1.0391 +0.1470 -0.0687 -0.0039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 5 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 40.778
#1 44.189 3.411 3.411
#2 45.619 4.841 1.430
#3 45.849 5.071 0.230
#4 45.904 5.126 0.055
#5 45.921 5.143 0.017
#6 45.931 5.153 0.010
#7 45.939 5.161 0.008
#8 45.940 5.162 0.001
#9 45.941 5.163 0.001
#10 45.941 5.163 0.000
#11 45.942 5.164 0.000
#12 45.942 5.164 0.000
#13 45.944 5.166 0.002
#14 45.944 5.166 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
40.778 45.944 5.166
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4478 +0.8288 -2.6128 -0.2384 -0.0022 -0.0391 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 6 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.12 0.53 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 40.408
#1 45.340 4.932 4.932
#2 45.706 5.298 0.367
#3 45.708 5.300 0.002
#4 45.772 5.364 0.064
#5 45.779 5.371 0.007
#6 45.780 5.372 0.001
#7 45.780 5.372 0.000
#8 45.782 5.374 0.002
#9 45.782 5.374 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
40.408 45.782 5.374
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2813 +0.0430 +1.0887 -0.0959 +0.0712 -0.0105 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 7 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.1 124.0 10.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 39.711
#1 42.617 2.907 2.907
#2 43.387 3.677 0.770
#3 45.296 5.586 1.909
#4 45.679 5.968 0.383
#5 45.736 6.025 0.057
#6 45.881 6.171 0.145
#7 45.898 6.187 0.016
#8 45.930 6.219 0.032
#9 45.940 6.230 0.011
#10 45.944 6.233 0.003
#11 45.944 6.233 0.000
#12 45.944 6.233 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
39.711 45.944 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.6429 -3.7708 +3.7478 -0.0997 +0.0798 -0.2697 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 8 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 42.8 135.3 134.3 FRAC 0.20 0.54 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
38.941 42.286 3.344
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7682 -1.1463 +2.9550 -0.0012 -0.0436 -0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 9 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.59 0.49 -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
38.614 43.210 4.596
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 +0.2133 -0.9495 -2.7200 -0.2695 +0.1337 -0.0446 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 10 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.34 0.52 -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
38.189 41.998 3.809
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 -1.5281 +1.9369 -1.5053 -0.0646 +0.0175 -0.1292 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 105.7 8.0 FRAC 0.33 0.52 -0.01 BFAC 0.00
REFINING SET # 11 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.07 0.52 -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
38.159 44.319 6.160
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 +0.5149 +0.4594 +3.6368 -0.3038 +0.1288 -0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.4 41.2 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 12 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 -0.02 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.815 39.968 2.153
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3397 -0.0479 -1.4292 +0.2357 +0.0714 -0.0068 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.3 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 13 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.59 -0.48 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
36.637 43.495 6.858
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4592 -6.0889 -0.5686 -0.0036 -0.0591 +0.1533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.8 49.7 216.0 FRAC -0.58 -0.47 0.02 BFAC 0.00
REFINING SET # 14 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.59 -0.48 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
36.263 41.132 4.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9020 -1.2456 -2.4096 +0.2715 -0.1065 -0.0381 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.2 61.0 194.8 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 8 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 42.8 135.3 134.3 FRAC 0.20 0.54 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 38.941
#1 41.646 2.704 2.704
#2 42.026 3.084 0.380
#3 42.180 3.239 0.154
#4 42.226 3.285 0.047
#5 42.255 3.314 0.029
#6 42.269 3.328 0.014
#7 42.275 3.334 0.006
#8 42.278 3.337 0.003
#9 42.280 3.339 0.001
#10 42.285 3.344 0.005
#11 42.285 3.344 0.000
#12 42.285 3.344 0.000
#13 42.286 3.344 0.000
#14 42.286 3.344 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.941 42.286 3.344
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7682 -1.1463 +2.9550 -0.0012 -0.0436 -0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 9 OF 100
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.59 0.49 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.614
#1 42.486 3.872 3.872
#2 42.967 4.354 0.481
#3 43.186 4.572 0.218
#4 43.190 4.576 0.004
#5 43.205 4.591 0.015
#6 43.207 4.593 0.002
#7 43.209 4.595 0.002
#8 43.209 4.595 0.000
#9 43.210 4.596 0.000
#10 43.210 4.596 0.000
#11 43.210 4.596 0.000
#12 43.210 4.596 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.614 43.210 4.596
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 +0.2133 -0.9495 -2.7200 -0.2695 +0.1337 -0.0446 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 10 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.34 0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.189
#1 41.597 3.408 3.408
#2 41.965 3.776 0.368
#3 41.982 3.793 0.017
#4 41.988 3.799 0.007
#5 41.988 3.799 0.000
#6 41.991 3.802 0.003
#7 41.997 3.808 0.006
#8 41.997 3.808 0.000
#9 41.997 3.808 0.000
#10 41.997 3.809 0.000
#11 41.998 3.809 0.000
#12 41.998 3.809 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.189 41.998 3.809
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 -1.5281 +1.9369 -1.5053 -0.0646 +0.0175 -0.1292 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 105.7 8.0 FRAC 0.33 0.52 -0.01 BFAC 0.00
REFINING SET # 11 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.07 0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.159
#1 42.590 4.431 4.431
#2 43.627 5.469 1.038
#3 44.262 6.103 0.635
#4 44.295 6.136 0.032
#5 44.303 6.144 0.008
#6 44.314 6.155 0.012
#7 44.315 6.156 0.000
#8 44.318 6.159 0.003
#9 44.318 6.159 0.000
#10 44.319 6.160 0.001
#11 44.319 6.160 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.159 44.319 6.160
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 +0.5149 +0.4594 +3.6368 -0.3038 +0.1288 -0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.4 41.2 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 12 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 -0.02 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 37.815
#1 39.580 1.765 1.765
#2 39.898 2.083 0.318
#3 39.929 2.114 0.031
#4 39.933 2.118 0.004
#5 39.958 2.143 0.025
#6 39.963 2.148 0.005
#7 39.966 2.150 0.002
#8 39.966 2.151 0.000
#9 39.966 2.151 0.000
#10 39.967 2.152 0.001
#11 39.967 2.152 0.000
#12 39.967 2.152 0.000
#13 39.967 2.152 0.000
#14 39.968 2.153 0.001
#15 39.968 2.153 0.000
#16 39.968 2.153 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.815 39.968 2.153
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3397 -0.0479 -1.4292 +0.2357 +0.0714 -0.0068 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.3 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 13 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.59 -0.48 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.637
#1 38.040 1.404 1.404
#2 42.872 6.235 4.832
#3 43.421 6.785 0.549
#4 43.432 6.795 0.011
#5 43.486 6.850 0.055
#6 43.493 6.857 0.007
#7 43.494 6.857 0.000
#8 43.495 6.858 0.001
#9 43.495 6.858 0.000
#10 43.495 6.858 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.637 43.495 6.858
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4592 -6.0889 -0.5686 -0.0036 -0.0591 +0.1533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.8 49.7 216.0 FRAC -0.58 -0.47 0.02 BFAC 0.00
REFINING SET # 14 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.59 -0.48 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.263
#1 38.065 1.802 1.802
#2 40.004 3.741 1.939
#3 40.951 4.687 0.947
#4 41.074 4.811 0.124
#5 41.132 4.869 0.058
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.263 41.132 4.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9020 -1.2456 -2.4096 +0.2715 -0.1065 -0.0381 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.2 61.0 194.8 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 15 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 129.8 29.3 FRAC 0.28 -0.01 0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
36.951 42.601 5.650
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3299 -3.5966 +1.2852 -0.1277 +0.0929 -0.1460 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.5 126.5 31.5 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 16 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.52 -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
37.233 39.772 2.539
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.0647 -1.1533 -0.0284 -0.0177 -0.0626 +0.0298 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 17 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.34 -0.53 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
36.093 42.522 6.430
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.3935 -2.4083 -1.9415 +0.1353 +0.0882 +0.1921 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 18 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.372 41.024 4.651
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 -1.6633 +2.3765 +4.0375 -0.0390 -0.0204 -0.1267 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 19 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.19 0.54 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
36.318 47.326 11.008
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.5375 -1.7159 +5.8214 +0.1085 +0.0893 +0.0902 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 20 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.01 -0.02 -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
35.385 40.906 5.521
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3178 -3.7625 +1.4969 -0.0970 +0.0727 +0.0468 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.2 47.4 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 21 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.34 -0.52 -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
35.627 42.522 6.895
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7970 -1.0361 -1.1971 +0.0689 -0.0113 +0.1748 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.1 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 15 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 129.8 29.3 FRAC 0.28 -0.01 0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 36.951
#1 41.708 4.757 4.757
#2 42.181 5.230 0.473
#3 42.480 5.529 0.299
#4 42.512 5.561 0.032
#5 42.513 5.562 0.001
#6 42.572 5.621 0.059
#7 42.597 5.645 0.024
#8 42.598 5.647 0.001
#9 42.600 5.649 0.002
#10 42.601 5.650 0.001
#11 42.601 5.650 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.951 42.601 5.650
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3299 -3.5966 +1.2852 -0.1277 +0.0929 -0.1460 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.5 126.5 31.5 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 16 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 37.233
#1 38.578 1.345 1.345
#2 39.367 2.134 0.790
#3 39.516 2.283 0.149
#4 39.772 2.539 0.256
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.233 39.772 2.539
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.0647 -1.1533 -0.0284 -0.0177 -0.0626 +0.0298 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 17 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.34 -0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.093
#1 41.307 5.215 5.215
#2 42.244 6.152 0.937
#3 42.469 6.377 0.225
#4 42.511 6.419 0.042
#5 42.515 6.423 0.004
#6 42.517 6.425 0.002
#7 42.520 6.427 0.003
#8 42.522 6.430 0.002
#9 42.522 6.430 0.000
#10 42.522 6.430 0.000
#11 42.522 6.430 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.093 42.522 6.430
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.3935 -2.4083 -1.9415 +0.1353 +0.0882 +0.1921 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 18 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.372
#1 39.819 3.446 3.446
#2 40.870 4.497 1.051
#3 40.935 4.563 0.065
#4 41.009 4.637 0.074
#5 41.011 4.638 0.002
#6 41.012 4.639 0.001
#7 41.021 4.649 0.010
#8 41.023 4.650 0.001
#9 41.023 4.651 0.000
#10 41.023 4.651 0.000
#11 41.024 4.651 0.000
#12 41.024 4.651 0.000
#13 41.024 4.651 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.372 41.024 4.651
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 -1.6633 +2.3765 +4.0375 -0.0390 -0.0204 -0.1267 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 19 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.19 0.54 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.318
#1 46.140 9.822 9.822
#2 46.948 10.630 0.808
#3 47.155 10.837 0.207
#4 47.314 10.996 0.160
#5 47.320 11.002 0.005
#6 47.321 11.003 0.001
#7 47.323 11.005 0.002
#8 47.324 11.006 0.001
#9 47.325 11.007 0.001
#10 47.326 11.008 0.001
#11 47.326 11.008 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.318 47.326 11.008
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.5375 -1.7159 +5.8214 +0.1085 +0.0893 +0.0902 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 20 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.01 -0.02 -0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.385
#1 40.405 5.020 5.020
#2 40.780 5.395 0.375
#3 40.862 5.477 0.082
#4 40.888 5.503 0.025
#5 40.895 5.510 0.007
#6 40.904 5.519 0.009
#7 40.906 5.521 0.002
#8 40.906 5.521 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.385 40.906 5.521
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3178 -3.7625 +1.4969 -0.0970 +0.0727 +0.0468 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.2 47.4 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 21 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.34 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.627
#1 40.516 4.889 4.889
#2 42.250 6.622 1.733
#3 42.386 6.758 0.136
#4 42.442 6.814 0.056
#5 42.481 6.854 0.040
#6 42.492 6.865 0.011
#7 42.505 6.878 0.013
#8 42.518 6.891 0.013
#9 42.519 6.892 0.001
#10 42.520 6.893 0.000
#11 42.521 6.894 0.002
#12 42.522 6.895 0.000
#13 42.522 6.895 0.000
#14 42.522 6.895 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.627 42.522 6.895
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7970 -1.0361 -1.1971 +0.0689 -0.0113 +0.1748 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.1 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 22 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.36 -0.53 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
35.965 37.827 1.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8199 +2.1532 -1.3724 +0.0162 -0.0149 +0.0179 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
REFINING SET # 23 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 68.5 99.8 169.0 FRAC -0.42 -0.29 0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.501 36.831 1.330
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2725 -1.9014 -1.2732 -0.0824 -0.0142 -0.0220 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.1 98.6 167.3 FRAC -0.42 -0.29 0.13 BFAC 0.00
REFINING SET # 24 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.32 0.01 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.141 40.188 5.047
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6364 -1.9094 +0.5994 -0.3372 -0.0738 -0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.9 67.3 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 25 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 129.9 29.0 FRAC 0.29 -0.00 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.312 42.609 7.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6699 +0.2760 +4.6679 -0.1951 -0.1217 -0.1899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 125.6 31.5 FRAC 0.27 -0.01 0.49 BFAC 0.00
REFINING SET # 26 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 41.3 136.6 140.1 FRAC 0.20 0.53 -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
35.580 42.286 6.705
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 +2.2978 -2.6003 -3.7785 +0.1067 -0.1120 -0.1291 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 27 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.20 -0.53 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
34.784 39.393 4.609
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1951 -0.4429 +0.2277 +0.0197 -0.1648 +0.0640 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
REFINING SET # 28 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.13 0.54 -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
34.344 45.776 11.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3006 -4.6012 +2.9573 -0.2964 +0.0644 +0.0574 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.1 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 22 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.36 -0.53 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 35.965
#1 37.322 1.357 1.357
#2 37.705 1.740 0.383
#3 37.711 1.746 0.006
#4 37.776 1.811 0.065
#5 37.794 1.828 0.017
#6 37.824 1.859 0.030
#7 37.825 1.859 0.001
#8 37.826 1.861 0.001
#9 37.827 1.861 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.965 37.827 1.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8199 +2.1532 -1.3724 +0.0162 -0.0149 +0.0179 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
REFINING SET # 23 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 68.5 99.8 169.0 FRAC -0.42 -0.29 0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.501
#1 36.528 1.027 1.027
#2 36.801 1.300 0.272
#3 36.809 1.308 0.008
#4 36.824 1.323 0.016
#5 36.831 1.330 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.501 36.831 1.330
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2725 -1.9014 -1.2732 -0.0824 -0.0142 -0.0220 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.1 98.6 167.3 FRAC -0.42 -0.29 0.13 BFAC 0.00
REFINING SET # 24 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.32 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.141
#1 39.135 3.993 3.993
#2 39.528 4.387 0.394
#3 39.988 4.847 0.460
#4 40.037 4.895 0.048
#5 40.042 4.901 0.005
#6 40.048 4.906 0.006
#7 40.099 4.958 0.052
#8 40.150 5.009 0.051
#9 40.160 5.018 0.009
#10 40.173 5.032 0.014
#11 40.186 5.045 0.013
#12 40.187 5.046 0.001
#13 40.187 5.046 0.000
#14 40.187 5.046 0.000
#15 40.188 5.047 0.001
#16 40.188 5.047 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.141 40.188 5.047
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6364 -1.9094 +0.5994 -0.3372 -0.0738 -0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.9 67.3 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 25 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 129.9 29.0 FRAC 0.29 -0.00 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.312
#1 40.385 5.074 5.074
#2 42.323 7.011 1.938
#3 42.450 7.138 0.127
#4 42.574 7.262 0.124
#5 42.592 7.280 0.018
#6 42.600 7.289 0.009
#7 42.604 7.293 0.004
#8 42.606 7.295 0.002
#9 42.608 7.296 0.002
#10 42.609 7.297 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.312 42.609 7.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6699 +0.2760 +4.6679 -0.1951 -0.1217 -0.1899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 125.6 31.5 FRAC 0.27 -0.01 0.49 BFAC 0.00
REFINING SET # 26 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 41.3 136.6 140.1 FRAC 0.20 0.53 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.580
#1 39.515 3.934 3.934
#2 41.416 5.835 1.901
#3 42.151 6.571 0.736
#4 42.198 6.617 0.046
#5 42.245 6.665 0.047
#6 42.263 6.683 0.018
#7 42.284 6.703 0.020
#8 42.284 6.704 0.000
#9 42.285 6.704 0.001
#10 42.285 6.705 0.001
#11 42.286 6.705 0.000
#12 42.286 6.705 0.000
#13 42.286 6.705 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.580 42.286 6.705
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 +2.2978 -2.6003 -3.7785 +0.1067 -0.1120 -0.1291 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 27 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.20 -0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.784
#1 36.582 1.798 1.798
#2 39.237 4.453 2.655
#3 39.272 4.488 0.036
#4 39.371 4.587 0.099
#5 39.390 4.607 0.019
#6 39.392 4.608 0.002
#7 39.393 4.609 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.784 39.393 4.609
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1951 -0.4429 +0.2277 +0.0197 -0.1648 +0.0640 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
REFINING SET # 28 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.13 0.54 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.344
#1 44.107 9.763 9.763
#2 45.414 11.071 1.308
#3 45.711 11.367 0.296
#4 45.744 11.400 0.033
#5 45.765 11.422 0.021
#6 45.769 11.425 0.003
#7 45.774 11.430 0.005
#8 45.776 11.433 0.002
#9 45.776 11.433 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.344 45.776 11.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3006 -4.6012 +2.9573 -0.2964 +0.0644 +0.0574 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.1 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 29 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC -0.72 -0.01 -0.50 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
33.379 41.257 7.878
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 -0.4501 +0.5550 +5.2663 -0.1723 +0.0541 -0.1898 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 124.5 26.2 FRAC -0.73 -0.01 -0.51 BFAC 0.00
REFINING SET # 30 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.14 -0.48 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.816 37.507 3.691
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6002 -5.2311 +2.3002 +0.0649 -0.0317 -0.0469 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 109.9 15.5 FRAC -0.14 -0.49 -0.50 BFAC 0.00
REFINING SET # 31 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.16 0.50 -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
33.687 35.567 1.880
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1155 -2.4996 +1.3780 -0.0583 +0.0087 -0.0795 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 52.4 333.3 FRAC -0.17 0.50 -0.01 BFAC 0.00
REFINING SET # 32 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.58 0.49 -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
33.624 43.197 9.574
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7561 -3.4675 +4.1243 +0.0990 +0.0871 +0.0568 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.7 74.1 188.4 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 33 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 47.6 324.3 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.680 44.318 11.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.7132 +5.1082 -2.1519 +0.0301 +0.1061 -0.0202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.3 41.3 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 34 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.25 0.01 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
32.620 33.607 0.987
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 +0.7100 +0.3712 +0.0778 -0.2034 -0.0909 -0.0433 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.8 68.1 187.7 FRAC -0.26 0.00 0.51 BFAC 0.00
REFINING SET # 35 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.07 -0.04 -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
32.774 33.538 0.763
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9392 +0.2644 -0.5784 -0.0325 +0.0101 -0.0894 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 75.8 189.6 FRAC -0.07 -0.04 -0.47 BFAC 0.00
REFINING SET # 29 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC -0.72 -0.01 -0.50 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 33.379
#1 39.513 6.134 6.134
#2 41.058 7.679 1.545
#3 41.131 7.752 0.073
#4 41.152 7.773 0.021
#5 41.213 7.833 0.060
#6 41.241 7.862 0.029
#7 41.251 7.872 0.010
#8 41.257 7.878 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.379 41.257 7.878
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 -0.4501 +0.5550 +5.2663 -0.1723 +0.0541 -0.1898 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 124.5 26.2 FRAC -0.73 -0.01 -0.51 BFAC 0.00
REFINING SET # 30 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.14 -0.48 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.816
#1 34.217 0.401 0.401
#2 35.402 1.586 1.185
#3 35.879 2.063 0.478
#4 36.982 3.166 1.103
#5 37.293 3.477 0.311
#6 37.493 3.677 0.200
#7 37.503 3.686 0.009
#8 37.503 3.687 0.000
#9 37.505 3.689 0.003
#10 37.506 3.690 0.001
#11 37.507 3.691 0.000
#12 37.507 3.691 0.000
#13 37.507 3.691 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.816 37.507 3.691
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6002 -5.2311 +2.3002 +0.0649 -0.0317 -0.0469 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 109.9 15.5 FRAC -0.14 -0.49 -0.50 BFAC 0.00
REFINING SET # 31 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.16 0.50 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.687
#1 34.807 1.120 1.120
#2 35.067 1.381 0.261
#3 35.188 1.501 0.120
#4 35.343 1.656 0.155
#5 35.409 1.722 0.066
#6 35.567 1.880 0.158
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.687 35.567 1.880
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1155 -2.4996 +1.3780 -0.0583 +0.0087 -0.0795 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 52.4 333.3 FRAC -0.17 0.50 -0.01 BFAC 0.00
REFINING SET # 32 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.58 0.49 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.624
#1 40.746 7.122 7.122
#2 42.681 9.058 1.935
#3 42.985 9.361 0.303
#4 43.141 9.517 0.156
#5 43.185 9.561 0.045
#6 43.187 9.563 0.002
#7 43.188 9.564 0.000
#8 43.188 9.564 0.000
#9 43.197 9.574 0.009
#10 43.197 9.574 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.624 43.197 9.574
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7561 -3.4675 +4.1243 +0.0990 +0.0871 +0.0568 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.7 74.1 188.4 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 33 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 47.6 324.3 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.680
#1 42.905 10.225 10.225
#2 43.793 11.113 0.888
#3 43.837 11.157 0.045
#4 44.002 11.322 0.164
#5 44.229 11.549 0.228
#6 44.229 11.549 0.000
#7 44.279 11.599 0.050
#8 44.301 11.621 0.021
#9 44.315 11.635 0.014
#10 44.317 11.637 0.001
#11 44.318 11.638 0.002
#12 44.318 11.638 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.680 44.318 11.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.7132 +5.1082 -2.1519 +0.0301 +0.1061 -0.0202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.3 41.3 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 34 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.25 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.620
#1 33.559 0.939 0.939
#2 33.563 0.943 0.003
#3 33.594 0.974 0.031
#4 33.607 0.987 0.013
#5 33.607 0.987 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.620 33.607 0.987
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 +0.7100 +0.3712 +0.0778 -0.2034 -0.0909 -0.0433 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.8 68.1 187.7 FRAC -0.26 0.00 0.51 BFAC 0.00
REFINING SET # 35 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.07 -0.04 -0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.774
#1 33.296 0.521 0.521
#2 33.386 0.612 0.091
#3 33.403 0.628 0.017
#4 33.409 0.635 0.006
#5 33.409 0.635 0.000
#6 33.464 0.689 0.054
#7 33.464 0.689 0.000
#8 33.494 0.720 0.031
#9 33.537 0.763 0.043
#10 33.538 0.763 0.000
#11 33.538 0.763 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.774 33.538 0.763
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9392 +0.2644 -0.5784 -0.0325 +0.0101 -0.0894 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 75.8 189.6 FRAC -0.07 -0.04 -0.47 BFAC 0.00
REFINING SET # 36 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
32.691 33.160 0.468
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 +0.7257 -0.9015 +1.0691 +0.0364 +0.0129 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.0 108.8 12.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
REFINING SET # 37 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.20 0.54 -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
32.420 47.328 14.908
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7027 +3.6664 +1.6753 -0.0602 +0.1545 +0.1112 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 38 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.36 0.53 -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
32.578 35.114 2.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4075 +1.5795 -0.9092 -0.0237 +0.0380 -0.0017 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.7 105.5 8.6 FRAC 0.35 0.53 -0.01 BFAC 0.00
REFINING SET # 39 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.47 0.51 -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
32.679 38.535 5.856
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 -1.8789 -3.3048 -1.6100 -0.0953 +0.2578 -0.1687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 40 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.40 0.02 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.085 41.622 9.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3315 -6.6937 +0.3388 -0.0918 +0.1915 +0.2969 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 41 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.51 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
32.136 33.856 1.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4588 -0.0713 -1.3637 -0.0836 +0.0685 +0.1682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.5 75.0 189.1 FRAC -0.18 -0.51 0.01 BFAC 0.00
REFINING SET # 42 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.22 0.15 -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
32.101 33.640 1.540
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3003 +1.9118 -0.9564 +0.0907 +0.0461 +0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 111.0 11.0 FRAC -0.21 0.16 -0.19 BFAC 0.00
REFINING SET # 36 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 32.691
#1 33.063 0.372 0.372
#2 33.125 0.433 0.062
#3 33.158 0.467 0.033
#4 33.160 0.468 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.691 33.160 0.468
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 +0.7257 -0.9015 +1.0691 +0.0364 +0.0129 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.0 108.8 12.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
REFINING SET # 37 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.20 0.54 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.420
#1 41.939 9.519 9.519
#2 45.775 13.355 3.836
#3 46.788 14.368 1.013
#4 47.089 14.670 0.301
#5 47.231 14.812 0.142
#6 47.266 14.847 0.035
#7 47.292 14.872 0.026
#8 47.305 14.885 0.013
#9 47.322 14.902 0.017
#10 47.322 14.902 0.000
#11 47.326 14.906 0.004
#12 47.327 14.908 0.002
#13 47.328 14.908 0.001
#14 47.328 14.908 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.420 47.328 14.908
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7027 +3.6664 +1.6753 -0.0602 +0.1545 +0.1112 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 38 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.36 0.53 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.578
#1 34.507 1.929 1.929
#2 35.071 2.494 0.565
#3 35.109 2.531 0.037
#4 35.111 2.533 0.002
#5 35.113 2.535 0.002
#6 35.113 2.536 0.001
#7 35.113 2.536 0.000
#8 35.114 2.536 0.000
#9 35.114 2.536 0.000
#10 35.114 2.536 0.000
#11 35.114 2.536 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.578 35.114 2.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4075 +1.5795 -0.9092 -0.0237 +0.0380 -0.0017 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.7 105.5 8.6 FRAC 0.35 0.53 -0.01 BFAC 0.00
REFINING SET # 39 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.47 0.51 -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 36.081 3.401 3.401
#2 37.476 4.797 1.395
#3 38.475 5.795 0.999
#4 38.515 5.836 0.040
#5 38.532 5.853 0.017
#6 38.535 5.855 0.003
#7 38.535 5.855 0.000
#8 38.535 5.856 0.000
#9 38.535 5.856 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.679 38.535 5.856
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 -1.8789 -3.3048 -1.6100 -0.0953 +0.2578 -0.1687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 40 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.40 0.02 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.085
#1 37.943 5.858 5.858
#2 39.504 7.419 1.560
#3 41.085 9.000 1.581
#4 41.442 9.357 0.357
#5 41.472 9.387 0.030
#6 41.616 9.531 0.144
#7 41.617 9.532 0.001
#8 41.622 9.537 0.005
#9 41.622 9.538 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.085 41.622 9.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3315 -6.6937 +0.3388 -0.0918 +0.1915 +0.2969 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 41 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.51 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.136
#1 33.463 1.327 1.327
#2 33.746 1.610 0.283
#3 33.808 1.672 0.062
#4 33.826 1.690 0.018
#5 33.842 1.706 0.016
#6 33.848 1.712 0.006
#7 33.851 1.715 0.002
#8 33.852 1.716 0.001
#9 33.855 1.719 0.004
#10 33.856 1.720 0.000
#11 33.856 1.720 0.000
#12 33.856 1.720 0.000
#13 33.856 1.720 0.000
#14 33.856 1.720 0.000
#15 33.856 1.720 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.136 33.856 1.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4588 -0.0713 -1.3637 -0.0836 +0.0685 +0.1682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.5 75.0 189.1 FRAC -0.18 -0.51 0.01 BFAC 0.00
REFINING SET # 42 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.22 0.15 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.101
#1 32.442 0.341 0.341
#2 33.478 1.377 1.036
#3 33.527 1.427 0.049
#4 33.612 1.512 0.085
#5 33.618 1.518 0.006
#6 33.620 1.519 0.001
#7 33.631 1.530 0.011
#8 33.633 1.533 0.002
#9 33.637 1.536 0.004
#10 33.640 1.540 0.003
#11 33.640 1.540 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.101 33.640 1.540
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3003 +1.9118 -0.9564 +0.0907 +0.0461 +0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 111.0 11.0 FRAC -0.21 0.16 -0.19 BFAC 0.00
REFINING SET # 43 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.35 0.51 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
31.884 34.632 2.748
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1764 +1.2592 -2.2836 +0.0313 -0.0137 -0.1024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.1 58.9 196.6 FRAC 0.35 0.51 0.00 BFAC 0.00
REFINING SET # 44 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.46 -0.51 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
31.934 39.193 7.259
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1340 +5.4184 +0.1897 +0.1557 -0.1313 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.5 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 45 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.17 -0.49 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.904 35.320 2.416
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7016 -0.2528 -0.0459 +0.3232 -0.1107 +0.1262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 116.5 7.8 FRAC -0.16 -0.49 -0.51 BFAC 0.00
REFINING SET # 46 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.20 0.51 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.594 34.316 2.722
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5656 -2.8753 -1.0090 +0.1385 +0.1209 +0.3354 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.6 81.1 178.9 FRAC 0.21 0.52 0.02 BFAC 0.00
REFINING SET # 47 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.05 0.52 -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
32.132 45.944 13.812
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 -9.0305 -10.5224 +1.5204 -0.3446 +0.3285 -0.3623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 48 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.69 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.395 38.109 5.714
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 -6.2483 +2.4754 +2.3698 +0.0938 +0.1655 +0.3884 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.4 122.2 12.1 FRAC -0.67 0.01 -0.49 BFAC 0.00
REFINING SET # 49 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.35 -0.01 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
32.093 32.647 0.553
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5278 -1.1748 -0.1063 -0.0424 -0.0644 +0.0257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.8 64.2 196.0 FRAC 0.35 -0.01 0.51 BFAC 0.00
REFINING SET # 43 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.35 0.51 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 31.884
#1 33.313 1.429 1.429
#2 33.950 2.066 0.637
#3 34.290 2.406 0.340
#4 34.607 2.723 0.317
#5 34.610 2.726 0.003
#6 34.631 2.747 0.021
#7 34.631 2.747 0.000
#8 34.632 2.748 0.001
#9 34.632 2.748 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.884 34.632 2.748
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1764 +1.2592 -2.2836 +0.0313 -0.0137 -0.1024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.1 58.9 196.6 FRAC 0.35 0.51 0.00 BFAC 0.00
REFINING SET # 44 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.46 -0.51 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.934
#1 35.053 3.118 3.118
#2 38.119 6.185 3.066
#3 38.961 7.027 0.842
#4 39.022 7.088 0.061
#5 39.130 7.196 0.108
#6 39.164 7.229 0.033
#7 39.186 7.251 0.022
#8 39.191 7.256 0.005
#9 39.191 7.257 0.001
#10 39.193 7.259 0.002
#11 39.193 7.259 0.000
#12 39.193 7.259 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.934 39.193 7.259
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1340 +5.4184 +0.1897 +0.1557 -0.1313 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.5 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 45 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.17 -0.49 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.904
#1 33.672 0.768 0.768
#2 34.784 1.880 1.112
#3 35.127 2.223 0.343
#4 35.132 2.227 0.004
#5 35.207 2.303 0.076
#6 35.238 2.334 0.031
#7 35.302 2.398 0.064
#8 35.305 2.401 0.003
#9 35.310 2.406 0.005
#10 35.317 2.413 0.006
#11 35.318 2.414 0.001
#12 35.318 2.414 0.000
#13 35.320 2.416 0.002
#14 35.320 2.416 0.000
#15 35.320 2.416 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.904 35.320 2.416
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7016 -0.2528 -0.0459 +0.3232 -0.1107 +0.1262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 116.5 7.8 FRAC -0.16 -0.49 -0.51 BFAC 0.00
REFINING SET # 46 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.20 0.51 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.594
#1 33.308 1.714 1.714
#2 34.054 2.460 0.746
#3 34.163 2.569 0.109
#4 34.276 2.682 0.113
#5 34.293 2.699 0.016
#6 34.309 2.715 0.017
#7 34.314 2.720 0.005
#8 34.315 2.721 0.002
#9 34.315 2.722 0.000
#10 34.316 2.722 0.000
#11 34.316 2.722 0.000
#12 34.316 2.722 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.594 34.316 2.722
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5656 -2.8753 -1.0090 +0.1385 +0.1209 +0.3354 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.6 81.1 178.9 FRAC 0.21 0.52 0.02 BFAC 0.00
REFINING SET # 47 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.05 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.132
#1 34.326 2.195 2.195
#2 38.490 6.358 4.164
#3 40.402 8.270 1.912
#4 42.750 10.618 2.348
#5 45.580 13.448 2.830
#6 45.588 13.456 0.008
#7 45.771 13.640 0.183
#8 45.796 13.664 0.025
#9 45.886 13.755 0.090
#10 45.910 13.778 0.023
#11 45.935 13.803 0.025
#12 45.940 13.808 0.005
#13 45.942 13.811 0.003
#14 45.943 13.811 0.000
#15 45.943 13.811 0.000
#16 45.944 13.812 0.001
#17 45.944 13.812 0.000
#18 45.944 13.812 0.000
#19 45.944 13.812 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.132 45.944 13.812
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 -9.0305 -10.5224 +1.5204 -0.3446 +0.3285 -0.3623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 48 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.69 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.395
#1 34.094 1.698 1.698
#2 35.206 2.811 1.113
#3 36.955 4.560 1.749
#4 37.223 4.828 0.268
#5 37.804 5.409 0.581
#6 37.846 5.450 0.041
#7 37.989 5.593 0.143
#8 37.994 5.599 0.005
#9 38.085 5.690 0.091
#10 38.087 5.692 0.002
#11 38.100 5.705 0.013
#12 38.101 5.706 0.001
#13 38.107 5.712 0.006
#14 38.109 5.713 0.001
#15 38.109 5.713 0.000
#16 38.109 5.714 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.395 38.109 5.714
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 -6.2483 +2.4754 +2.3698 +0.0938 +0.1655 +0.3884 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.4 122.2 12.1 FRAC -0.67 0.01 -0.49 BFAC 0.00
REFINING SET # 49 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.35 -0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.093
#1 32.574 0.481 0.481
#2 32.638 0.544 0.064
#3 32.644 0.551 0.006
#4 32.647 0.553 0.003
#5 32.647 0.553 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.093 32.647 0.553
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5278 -1.1748 -0.1063 -0.0424 -0.0644 +0.0257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.8 64.2 196.0 FRAC 0.35 -0.01 0.51 BFAC 0.00
REFINING SET # 50 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.47 0.51 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
31.774 38.525 6.752
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4343 +1.2205 +2.6601 -0.1035 -0.0508 +0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.2 72.3 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 51 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.06 0.01 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.331 32.806 1.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3516 +1.1703 -0.4639 -0.0226 -0.0273 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.9 67.1 187.3 FRAC -0.07 0.00 0.51 BFAC 0.00
REFINING SET # 52 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC -0.38 0.03 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.142 41.627 10.485
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2349 -1.4519 +4.5987 -0.4075 +0.0609 +0.0325 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 53 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.07 -0.52 -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
32.120 43.709 11.589
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.6479 +0.6332 -0.0694 +0.3002 -0.1246 +0.1289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 54 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.17 -0.55 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
31.843 32.381 0.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6800 -0.6001 +0.0906 +0.0777 -0.0028 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.1 71.4 195.9 FRAC -0.17 -0.55 0.01 BFAC 0.00
REFINING SET # 55 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.03 -0.49 -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
30.744 31.979 1.235
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2447 +0.8104 -0.2014 +0.0330 -0.0659 -0.0089 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.1 45.8 212.4 FRAC -0.03 -0.50 -0.03 BFAC 0.00
REFINING SET # 56 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.46 0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.852 38.535 6.683
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 +2.6505 +4.2216 -3.7462 +0.0412 -0.0935 -0.1280 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 50 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.47 0.51 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 31.774
#1 33.456 1.682 1.682
#2 38.298 6.524 4.842
#3 38.503 6.730 0.206
#4 38.517 6.743 0.013
#5 38.521 6.748 0.005
#6 38.522 6.748 0.000
#7 38.525 6.751 0.003
#8 38.525 6.752 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.774 38.525 6.752
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4343 +1.2205 +2.6601 -0.1035 -0.0508 +0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.2 72.3 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 51 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.06 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.331
#1 31.775 0.444 0.444
#2 32.664 1.332 0.888
#3 32.755 1.424 0.092
#4 32.773 1.441 0.017
#5 32.797 1.466 0.024
#6 32.798 1.466 0.001
#7 32.805 1.474 0.007
#8 32.806 1.474 0.000
#9 32.806 1.475 0.000
#10 32.806 1.475 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.331 32.806 1.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3516 +1.1703 -0.4639 -0.0226 -0.0273 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.9 67.1 187.3 FRAC -0.07 0.00 0.51 BFAC 0.00
REFINING SET # 52 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC -0.38 0.03 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.142
#1 39.744 8.602 8.602
#2 40.493 9.351 0.749
#3 41.414 10.272 0.921
#4 41.443 10.301 0.029
#5 41.469 10.327 0.026
#6 41.570 10.428 0.101
#7 41.581 10.439 0.012
#8 41.606 10.464 0.025
#9 41.617 10.475 0.011
#10 41.622 10.480 0.005
#11 41.624 10.482 0.002
#12 41.625 10.483 0.001
#13 41.626 10.484 0.001
#14 41.626 10.484 0.000
#15 41.626 10.484 0.000
#16 41.626 10.484 0.000
#17 41.627 10.485 0.000
#18 41.627 10.485 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.142 41.627 10.485
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2349 -1.4519 +4.5987 -0.4075 +0.0609 +0.0325 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 53 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.07 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.120
#1 40.967 8.848 8.848
#2 42.705 10.585 1.737
#3 43.552 11.433 0.848
#4 43.601 11.481 0.048
#5 43.690 11.570 0.089
#6 43.698 11.578 0.009
#7 43.700 11.580 0.002
#8 43.707 11.588 0.008
#9 43.708 11.588 0.000
#10 43.709 11.589 0.001
#11 43.709 11.589 0.000
#12 43.709 11.589 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.120 43.709 11.589
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.6479 +0.6332 -0.0694 +0.3002 -0.1246 +0.1289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 54 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.17 -0.55 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.843
#1 32.286 0.443 0.443
#2 32.336 0.493 0.051
#3 32.342 0.499 0.006
#4 32.379 0.536 0.037
#5 32.379 0.536 0.001
#6 32.380 0.537 0.001
#7 32.381 0.538 0.001
#8 32.381 0.538 0.000
#9 32.381 0.538 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.843 32.381 0.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6800 -0.6001 +0.0906 +0.0777 -0.0028 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.1 71.4 195.9 FRAC -0.17 -0.55 0.01 BFAC 0.00
REFINING SET # 55 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.03 -0.49 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.744
#1 31.652 0.908 0.908
#2 31.883 1.138 0.230
#3 31.936 1.192 0.053
#4 31.972 1.227 0.035
#5 31.979 1.235 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.744 31.979 1.235
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2447 +0.8104 -0.2014 +0.0330 -0.0659 -0.0089 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.1 45.8 212.4 FRAC -0.03 -0.50 -0.03 BFAC 0.00
REFINING SET # 56 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.46 0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.852
#1 35.648 3.796 3.796
#2 37.604 5.752 1.956
#3 38.236 6.384 0.632
#4 38.481 6.629 0.244
#5 38.520 6.668 0.039
#6 38.530 6.678 0.010
#7 38.532 6.680 0.002
#8 38.533 6.681 0.001
#9 38.534 6.682 0.001
#10 38.534 6.682 0.000
#11 38.535 6.683 0.001
#12 38.535 6.683 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.852 38.535 6.683
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 +2.6505 +4.2216 -3.7462 +0.0412 -0.0935 -0.1280 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 57 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.33 -0.50 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
31.476 33.913 2.438
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4632 +0.2913 -1.6217 -0.0208 +0.0993 -0.1767 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 64.1 73.3 189.5 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 58 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.59 -0.49 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.463 41.395 10.931
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1844 -6.5978 +1.8252 +0.0648 -0.0038 +0.0310 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.6 61.4 194.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 59 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.72 -0.00 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.162 39.474 8.312
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0562 -2.7714 +2.8008 -0.3803 -0.0018 -0.2744 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.1 114.4 17.7 FRAC -0.74 -0.01 -0.50 BFAC 0.00
REFINING SET # 60 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.47 -0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.513 39.187 8.674
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4813 +2.8176 -6.7727 +0.3406 -0.1147 +0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.4 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 61 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.2 76.2 192.9 FRAC -0.20 -0.53 -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
31.002 39.844 8.842
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0405 +5.3396 -2.2712 +0.2041 -0.1012 -0.0473 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 78.9 188.8 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 62 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.3 146.8 121.0 FRAC -0.51 -0.50 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
30.493 45.766 15.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2221 -6.8818 +3.3263 -0.0062 -0.1520 +0.1129 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.8 139.9 119.6 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 63 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.33 -0.51 -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
30.435 32.668 2.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3994 +4.2691 -1.7408 -0.1015 +0.0554 -0.0973 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.3 72.7 192.3 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 57 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.33 -0.50 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 31.476
#1 33.404 1.929 1.929
#2 33.832 2.357 0.428
#3 33.891 2.415 0.059
#4 33.899 2.424 0.008
#5 33.913 2.438 0.014
#6 33.913 2.438 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.476 33.913 2.438
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4632 +0.2913 -1.6217 -0.0208 +0.0993 -0.1767 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 64.1 73.3 189.5 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 58 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.59 -0.49 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.463
#1 37.404 6.941 6.941
#2 38.612 8.148 1.207
#3 39.927 9.464 1.316
#4 40.746 10.283 0.819
#5 41.128 10.665 0.382
#6 41.199 10.735 0.071
#7 41.254 10.791 0.055
#8 41.348 10.885 0.094
#9 41.391 10.928 0.043
#10 41.392 10.929 0.001
#11 41.395 10.931 0.003
#12 41.395 10.931 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.463 41.395 10.931
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1844 -6.5978 +1.8252 +0.0648 -0.0038 +0.0310 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.6 61.4 194.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 59 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.72 -0.00 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.162
#1 34.447 3.284 3.284
#2 35.823 4.661 1.376
#3 37.231 6.068 1.408
#4 38.982 7.820 1.752
#5 39.373 8.210 0.390
#6 39.419 8.257 0.046
#7 39.439 8.276 0.020
#8 39.467 8.305 0.028
#9 39.474 8.312 0.007
#10 39.474 8.312 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.162 39.474 8.312
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0562 -2.7714 +2.8008 -0.3803 -0.0018 -0.2744 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.1 114.4 17.7 FRAC -0.74 -0.01 -0.50 BFAC 0.00
REFINING SET # 60 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.47 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.513
#1 33.561 3.048 3.048
#2 34.485 3.971 0.924
#3 36.696 6.183 2.212
#4 38.898 8.385 2.202
#5 39.047 8.533 0.148
#6 39.100 8.587 0.054
#7 39.110 8.596 0.009
#8 39.179 8.665 0.069
#9 39.185 8.672 0.006
#10 39.187 8.674 0.002
#11 39.187 8.674 0.000
#12 39.187 8.674 0.000
#13 39.187 8.674 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.513 39.187 8.674
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4813 +2.8176 -6.7727 +0.3406 -0.1147 +0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.4 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 61 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.2 76.2 192.9 FRAC -0.20 -0.53 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.002
#1 36.110 5.108 5.108
#2 38.422 7.420 2.312
#3 39.035 8.033 0.612
#4 39.352 8.350 0.317
#5 39.500 8.498 0.148
#6 39.529 8.527 0.029
#7 39.745 8.743 0.216
#8 39.789 8.787 0.044
#9 39.795 8.793 0.006
#10 39.826 8.824 0.031
#11 39.841 8.839 0.015
#12 39.844 8.842 0.003
#13 39.844 8.842 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.002 39.844 8.842
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0405 +5.3396 -2.2712 +0.2041 -0.1012 -0.0473 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 78.9 188.8 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 62 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.3 146.8 121.0 FRAC -0.51 -0.50 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.493
#1 40.543 10.051 10.051
#2 41.649 11.156 1.106
#3 45.375 14.882 3.725
#4 45.540 15.047 0.165
#5 45.692 15.199 0.152
#6 45.732 15.239 0.040
#7 45.766 15.273 0.034
#8 45.766 15.273 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.493 45.766 15.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2221 -6.8818 +3.3263 -0.0062 -0.1520 +0.1129 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.8 139.9 119.6 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 63 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.33 -0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.435
#1 31.315 0.881 0.881
#2 31.698 1.264 0.383
#3 31.934 1.500 0.236
#4 32.148 1.713 0.213
#5 32.417 1.982 0.269
#6 32.530 2.095 0.113
#7 32.652 2.217 0.122
#8 32.664 2.230 0.013
#9 32.668 2.233 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.435 32.668 2.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3994 +4.2691 -1.7408 -0.1015 +0.0554 -0.0973 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.3 72.7 192.3 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 64 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.64 -0.47 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.767 31.595 0.828
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2868 +0.2512 -1.0947 +0.0096 -0.0730 +0.1301 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 111.3 11.2 FRAC -0.64 -0.48 0.01 BFAC 0.00
REFINING SET # 65 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.38 0.00 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.315 35.921 5.606
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1542 +1.4730 +2.6306 +0.2941 -0.2115 -0.0742 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.5 46.2 325.6 FRAC -0.37 -0.00 -0.51 BFAC 0.00
REFINING SET # 66 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC -0.10 0.52 -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
29.589 40.998 11.408
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4055 +9.1688 +3.6790 -0.0476 +0.0479 -0.1001 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.3 49.9 214.2 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 67 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.11 0.54 -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
29.886 32.709 2.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6014 +2.3069 -0.4095 +0.1322 +0.0184 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 104.4 8.6 FRAC 0.11 0.54 -0.00 BFAC 0.00
REFINING SET # 68 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.09 0.52 -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
29.179 35.412 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9063 -3.9948 -2.6409 -0.2600 -0.2652 -0.3636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.8 196.5 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 69 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.584 34.615 5.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0651 +1.8623 -0.1008 +0.2110 +0.1047 -0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 70 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.35 0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.649 33.183 3.533
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4756 +4.2043 -0.7169 -0.2573 +0.0062 -0.0484 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.2 110.7 3.4 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 64 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.64 -0.47 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 30.767
#1 31.095 0.328 0.328
#2 31.426 0.660 0.332
#3 31.459 0.693 0.033
#4 31.536 0.770 0.077
#5 31.583 0.817 0.047
#6 31.585 0.819 0.002
#7 31.590 0.823 0.005
#8 31.591 0.824 0.001
#9 31.593 0.827 0.003
#10 31.594 0.828 0.001
#11 31.594 0.828 0.000
#12 31.595 0.828 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.767 31.595 0.828
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2868 +0.2512 -1.0947 +0.0096 -0.0730 +0.1301 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 111.3 11.2 FRAC -0.64 -0.48 0.01 BFAC 0.00
REFINING SET # 65 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.38 0.00 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.315
#1 34.367 4.053 4.053
#2 35.609 5.294 1.242
#3 35.836 5.521 0.227
#4 35.902 5.588 0.067
#5 35.907 5.592 0.005
#6 35.909 5.594 0.002
#7 35.911 5.596 0.002
#8 35.913 5.598 0.001
#9 35.921 5.606 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.315 35.921 5.606
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1542 +1.4730 +2.6306 +0.2941 -0.2115 -0.0742 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.5 46.2 325.6 FRAC -0.37 -0.00 -0.51 BFAC 0.00
REFINING SET # 66 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC -0.10 0.52 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.589
#1 36.928 7.339 7.339
#2 37.396 7.807 0.468
#3 37.669 8.080 0.273
#4 37.669 8.080 0.000
#5 39.585 9.996 1.916
#6 39.819 10.229 0.233
#7 39.919 10.330 0.100
#8 40.374 10.784 0.455
#9 40.514 10.925 0.140
#10 40.718 11.129 0.204
#11 40.945 11.356 0.227
#12 40.961 11.371 0.015
#13 40.992 11.403 0.032
#14 40.998 11.408 0.005
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.589 40.998 11.408
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4055 +9.1688 +3.6790 -0.0476 +0.0479 -0.1001 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.3 49.9 214.2 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 67 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.11 0.54 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.886
#1 32.329 2.443 2.443
#2 32.688 2.802 0.359
#3 32.700 2.815 0.013
#4 32.702 2.816 0.002
#5 32.706 2.820 0.004
#6 32.706 2.821 0.001
#7 32.709 2.823 0.003
#8 32.709 2.823 0.000
#9 32.709 2.824 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.886 32.709 2.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6014 +2.3069 -0.4095 +0.1322 +0.0184 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 104.4 8.6 FRAC 0.11 0.54 -0.00 BFAC 0.00
REFINING SET # 68 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.09 0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.179
#1 33.051 3.873 3.873
#2 33.840 4.662 0.789
#3 33.886 4.707 0.045
#4 34.481 5.303 0.596
#5 34.810 5.631 0.328
#6 35.228 6.049 0.418
#7 35.373 6.195 0.145
#8 35.381 6.202 0.008
#9 35.388 6.210 0.007
#10 35.399 6.220 0.010
#11 35.410 6.231 0.011
#12 35.411 6.232 0.001
#13 35.411 6.233 0.001
#14 35.412 6.233 0.000
#15 35.412 6.233 0.000
#16 35.412 6.233 0.000
#17 35.412 6.233 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.179 35.412 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9063 -3.9948 -2.6409 -0.2600 -0.2652 -0.3636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.8 196.5 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 69 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.584
#1 34.089 4.505 4.505
#2 34.523 4.939 0.433
#3 34.564 4.980 0.041
#4 34.601 5.017 0.038
#5 34.609 5.025 0.008
#6 34.613 5.029 0.004
#7 34.615 5.031 0.002
#8 34.615 5.031 0.000
#9 34.615 5.031 0.000
#10 34.615 5.031 0.000
#11 34.615 5.031 0.000
#12 34.615 5.031 0.000
#13 34.615 5.031 0.000
#14 34.615 5.031 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.584 34.615 5.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0651 +1.8623 -0.1008 +0.2110 +0.1047 -0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 70 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.35 0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.649
#1 30.409 0.760 0.760
#2 30.932 1.283 0.523
#3 32.114 2.465 1.182
#4 32.561 2.912 0.447
#5 32.921 3.271 0.359
#6 33.101 3.452 0.181
#7 33.133 3.483 0.031
#8 33.153 3.503 0.020
#9 33.162 3.512 0.009
#10 33.168 3.519 0.006
#11 33.181 3.532 0.013
#12 33.182 3.533 0.001
#13 33.182 3.533 0.000
#14 33.183 3.533 0.000
#15 33.183 3.533 0.000
#16 33.183 3.533 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.649 33.183 3.533
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4756 +4.2043 -0.7169 -0.2573 +0.0062 -0.0484 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.2 110.7 3.4 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 71 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.48 -0.15 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.874 33.320 4.446
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7717 +0.3982 -2.8537 +0.0780 +0.1191 -0.0727 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.3 44.3 318.6 FRAC -0.35 -0.48 -0.15 BFAC 0.00
REFINING SET # 72 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.24 0.02 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.009 31.038 2.029
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2917 -1.6493 -0.0735 -0.2088 +0.0141 -0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 64.0 196.3 FRAC 0.23 0.02 0.51 BFAC 0.00
REFINING SET # 73 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.11 -0.50 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
28.699 33.391 4.692
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5999 -1.7732 -2.1584 -0.0751 +0.0413 +0.2048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 71.6 189.8 FRAC 0.11 -0.50 0.02 BFAC 0.00
REFINING SET # 74 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.16 0.49 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.561 34.049 4.488
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0562 +2.1586 -0.0473 -0.1311 +0.0542 -0.0563 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 71.1 187.6 FRAC 0.15 0.49 0.50 BFAC 0.00
REFINING SET # 75 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.51 -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
29.882 34.181 4.298
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4420 -1.4919 -0.3891 -0.0046 +0.0068 -0.0050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.2 73.6 194.5 FRAC -0.04 -0.51 -0.00 BFAC 0.00
REFINING SET # 76 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.35 0.49 0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.701 32.148 3.447
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.1129 -0.3185 +1.9599 -0.0693 -0.1016 +0.0533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.0 80.0 183.0 FRAC 0.34 0.48 0.15 BFAC 0.00
REFINING SET # 77 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.08 -0.04 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.236 31.674 2.437
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6446 -2.3591 +1.2096 -0.0993 -0.0245 -0.0492 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 197.0 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 71 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.48 -0.15 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.874
#1 32.796 3.922 3.922
#2 33.262 4.388 0.466
#3 33.317 4.443 0.055
#4 33.319 4.445 0.002
#5 33.320 4.446 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.874 33.320 4.446
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7717 +0.3982 -2.8537 +0.0780 +0.1191 -0.0727 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.3 44.3 318.6 FRAC -0.35 -0.48 -0.15 BFAC 0.00
REFINING SET # 72 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.24 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.009
#1 30.747 1.737 1.737
#2 30.939 1.929 0.192
#3 30.969 1.960 0.030
#4 31.004 1.995 0.035
#5 31.035 2.026 0.031
#6 31.037 2.028 0.003
#7 31.038 2.029 0.001
#8 31.038 2.029 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.009 31.038 2.029
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2917 -1.6493 -0.0735 -0.2088 +0.0141 -0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 64.0 196.3 FRAC 0.23 0.02 0.51 BFAC 0.00
REFINING SET # 73 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.11 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.699
#1 30.108 1.409 1.409
#2 33.119 4.420 3.012
#3 33.314 4.615 0.194
#4 33.366 4.666 0.052
#5 33.388 4.689 0.022
#6 33.390 4.691 0.002
#7 33.391 4.692 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.699 33.391 4.692
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5999 -1.7732 -2.1584 -0.0751 +0.0413 +0.2048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 71.6 189.8 FRAC 0.11 -0.50 0.02 BFAC 0.00
REFINING SET # 74 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.16 0.49 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.561
#1 33.437 3.876 3.876
#2 33.668 4.107 0.231
#3 33.830 4.269 0.161
#4 33.901 4.340 0.072
#5 33.932 4.371 0.031
#6 33.949 4.388 0.016
#7 34.003 4.442 0.054
#8 34.018 4.457 0.016
#9 34.041 4.480 0.023
#10 34.046 4.485 0.004
#11 34.046 4.485 0.000
#12 34.048 4.487 0.002
#13 34.049 4.488 0.001
#14 34.049 4.488 0.000
#15 34.049 4.488 0.000
#16 34.049 4.488 0.000
#17 34.049 4.488 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.561 34.049 4.488
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0562 +2.1586 -0.0473 -0.1311 +0.0542 -0.0563 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 71.1 187.6 FRAC 0.15 0.49 0.50 BFAC 0.00
REFINING SET # 75 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.882
#1 33.622 3.739 3.739
#2 33.839 3.956 0.217
#3 33.989 4.107 0.150
#4 34.008 4.126 0.019
#5 34.013 4.131 0.006
#6 34.023 4.141 0.010
#7 34.023 4.141 0.000
#8 34.078 4.195 0.055
#9 34.176 4.294 0.099
#10 34.181 4.298 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.882 34.181 4.298
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4420 -1.4919 -0.3891 -0.0046 +0.0068 -0.0050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.2 73.6 194.5 FRAC -0.04 -0.51 -0.00 BFAC 0.00
REFINING SET # 76 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.35 0.49 0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.701
#1 30.787 2.086 2.086
#2 31.421 2.719 0.633
#3 31.722 3.021 0.302
#4 32.020 3.319 0.298
#5 32.113 3.412 0.093
#6 32.140 3.439 0.028
#7 32.141 3.440 0.000
#8 32.144 3.443 0.003
#9 32.145 3.444 0.001
#10 32.147 3.446 0.002
#11 32.147 3.446 0.000
#12 32.147 3.446 0.000
#13 32.148 3.447 0.000
#14 32.148 3.447 0.000
#15 32.148 3.447 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.701 32.148 3.447
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.1129 -0.3185 +1.9599 -0.0693 -0.1016 +0.0533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.0 80.0 183.0 FRAC 0.34 0.48 0.15 BFAC 0.00
REFINING SET # 77 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.08 -0.04 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.236
#1 31.007 1.771 1.771
#2 31.445 2.208 0.437
#3 31.565 2.329 0.121
#4 31.623 2.387 0.058
#5 31.627 2.391 0.004
#6 31.670 2.433 0.042
#7 31.674 2.437 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.236 31.674 2.437
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6446 -2.3591 +1.2096 -0.0993 -0.0245 -0.0492 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 197.0 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 78 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.7 62.5 192.7 FRAC 0.43 0.46 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.555 32.070 2.515
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 +0.5946 -2.5247 -0.4191 +0.0019 -0.0015 +0.0707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 241.9 62.6 193.1 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 79 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.09 -0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.556 31.499 2.943
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 -0.4098 -1.7947 -0.6864 -0.1511 -0.0305 +0.0378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
REFINING SET # 80 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.26 0.01 -0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.829 32.216 3.387
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0636 +2.6273 -1.4853 -0.1239 +0.0243 -0.0180 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.6 59.2 196.8 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 81 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 153.0 44.5 303.1 FRAC 0.11 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 45.781 17.417
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -11.6448 +2.9312 -1.1740 -0.0841 +0.1569 +0.0402 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.4 46.0 318.6 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 82 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.64 0.00 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.338 33.539 5.201
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5175 -4.5467 +0.6179 -0.1436 -0.0479 +0.0060 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.2 45.8 331.5 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 83 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.14 0.02 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
28.867 31.115 2.248
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2580 -1.6895 -1.2985 -0.1699 -0.1351 -0.0477 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.5 62.9 195.4 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 84 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.07 -0.02 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
28.921 31.396 2.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3483 -1.4602 -0.0959 -0.0768 -0.1893 -0.0074 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.2 111.2 12.6 FRAC -0.08 -0.03 0.49 BFAC 0.00
REFINING SET # 78 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.7 62.5 192.7 FRAC 0.43 0.46 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 29.555
#1 29.691 0.136 0.136
#2 31.830 2.275 2.139
#3 32.023 2.468 0.194
#4 32.036 2.481 0.012
#5 32.040 2.485 0.005
#6 32.066 2.511 0.026
#7 32.068 2.513 0.002
#8 32.069 2.514 0.001
#9 32.069 2.514 0.000
#10 32.069 2.514 0.000
#11 32.070 2.515 0.000
#12 32.070 2.515 0.000
#13 32.070 2.515 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.555 32.070 2.515
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 +0.5946 -2.5247 -0.4191 +0.0019 -0.0015 +0.0707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 241.9 62.6 193.1 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 79 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.09 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.556
#1 30.189 1.634 1.634
#2 31.271 2.715 1.082
#3 31.454 2.898 0.183
#4 31.469 2.913 0.015
#5 31.485 2.930 0.017
#6 31.497 2.941 0.012
#7 31.499 2.943 0.002
#8 31.499 2.943 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.556 31.499 2.943
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 -0.4098 -1.7947 -0.6864 -0.1511 -0.0305 +0.0378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
REFINING SET # 80 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.26 0.01 -0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.829
#1 31.382 2.553 2.553
#2 31.861 3.032 0.479
#3 31.942 3.113 0.081
#4 32.185 3.356 0.243
#5 32.203 3.374 0.017
#6 32.209 3.380 0.006
#7 32.212 3.383 0.003
#8 32.215 3.387 0.003
#9 32.216 3.387 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.829 32.216 3.387
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0636 +2.6273 -1.4853 -0.1239 +0.0243 -0.0180 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.6 59.2 196.8 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 81 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 153.0 44.5 303.1 FRAC 0.11 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.364
#1 35.658 7.294 7.294
#2 43.131 14.766 7.472
#3 44.087 15.723 0.957
#4 45.155 16.791 1.068
#5 45.516 17.152 0.361
#6 45.674 17.309 0.158
#7 45.739 17.375 0.065
#8 45.747 17.383 0.008
#9 45.766 17.401 0.019
#10 45.772 17.408 0.007
#11 45.777 17.413 0.005
#12 45.778 17.414 0.001
#13 45.779 17.415 0.001
#14 45.780 17.416 0.001
#15 45.781 17.416 0.000
#16 45.781 17.417 0.000
#17 45.781 17.417 0.000
#18 45.781 17.417 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 45.781 17.417
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -11.6448 +2.9312 -1.1740 -0.0841 +0.1569 +0.0402 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.4 46.0 318.6 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 82 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.64 0.00 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.338
#1 29.005 0.668 0.668
#2 32.342 4.004 3.336
#3 32.701 4.363 0.359
#4 33.092 4.755 0.392
#5 33.239 4.901 0.147
#6 33.275 4.938 0.036
#7 33.341 5.003 0.065
#8 33.428 5.090 0.087
#9 33.434 5.097 0.007
#10 33.514 5.176 0.079
#11 33.531 5.194 0.018
#12 33.532 5.194 0.001
#13 33.534 5.196 0.002
#14 33.537 5.199 0.003
#15 33.539 5.201 0.002
#16 33.539 5.201 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.338 33.539 5.201
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5175 -4.5467 +0.6179 -0.1436 -0.0479 +0.0060 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.2 45.8 331.5 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 83 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.14 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.867
#1 30.822 1.955 1.955
#2 30.849 1.982 0.027
#3 31.028 2.161 0.179
#4 31.030 2.163 0.002
#5 31.050 2.183 0.020
#6 31.089 2.222 0.039
#7 31.094 2.226 0.004
#8 31.101 2.233 0.007
#9 31.105 2.238 0.005
#10 31.114 2.247 0.009
#11 31.115 2.248 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.867 31.115 2.248
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2580 -1.6895 -1.2985 -0.1699 -0.1351 -0.0477 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.5 62.9 195.4 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 84 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.07 -0.02 0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.921
#1 29.922 1.001 1.001
#2 31.023 2.102 1.101
#3 31.167 2.246 0.144
#4 31.342 2.422 0.175
#5 31.353 2.432 0.010
#6 31.377 2.456 0.025
#7 31.395 2.475 0.018
#8 31.396 2.475 0.000
#9 31.396 2.475 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.921 31.396 2.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3483 -1.4602 -0.0959 -0.0768 -0.1893 -0.0074 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.2 111.2 12.6 FRAC -0.08 -0.03 0.49 BFAC 0.00
REFINING SET # 85 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.53 0.50 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.851 31.804 2.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2009 -1.7392 -1.4806 -0.2341 +0.0289 -0.1513 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.1 72.3 190.3 FRAC 0.52 0.50 -0.01 BFAC 0.00
REFINING SET # 86 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.21 -0.52 -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
28.831 34.062 5.231
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6162 -2.0708 -2.8130 +0.0357 -0.2189 -0.0876 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.2 45.6 314.6 FRAC -0.22 -0.53 -0.03 BFAC 0.00
REFINING SET # 87 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.14 -0.54 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.721 44.321 15.600
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1651 +6.2522 -3.1625 +0.3819 -0.0581 -0.0127 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 75.0 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 88 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.32 -0.50 -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
28.713 32.711 3.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1704 -2.8488 -1.0444 -0.2159 +0.1597 -0.0927 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.9 72.3 190.9 FRAC -0.33 -0.50 -0.00 BFAC 0.00
REFINING SET # 89 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.61 -0.26 -0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.007 34.228 6.221
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 +2.6929 -1.2491 +3.4992 +0.0015 -0.0126 +0.2527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 213.6 31.7 231.8 FRAC -0.61 -0.27 -0.46 BFAC 0.00
REFINING SET # 90 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.22 -0.51 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
28.084 32.202 4.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0513 -1.1818 -1.8262 +0.2075 -0.2818 -0.1459 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
REFINING SET # 91 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.43 0.45 0.11 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.144 32.071 3.927
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0290 -1.4912 +2.2040 -0.0992 +0.2063 +0.2262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 85 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.53 0.50 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.851
#1 31.468 2.617 2.617
#2 31.686 2.835 0.218
#3 31.742 2.890 0.055
#4 31.790 2.938 0.048
#5 31.797 2.946 0.007
#6 31.803 2.951 0.006
#7 31.804 2.952 0.001
#8 31.804 2.952 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.851 31.804 2.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2009 -1.7392 -1.4806 -0.2341 +0.0289 -0.1513 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.1 72.3 190.3 FRAC 0.52 0.50 -0.01 BFAC 0.00
REFINING SET # 86 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.21 -0.52 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.831
#1 32.508 3.677 3.677
#2 33.609 4.779 1.101
#3 33.979 5.149 0.370
#4 34.051 5.220 0.071
#5 34.055 5.224 0.005
#6 34.060 5.230 0.005
#7 34.061 5.230 0.001
#8 34.061 5.231 0.000
#9 34.062 5.231 0.001
#10 34.062 5.231 0.000
#11 34.062 5.231 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.831 34.062 5.231
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6162 -2.0708 -2.8130 +0.0357 -0.2189 -0.0876 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.2 45.6 314.6 FRAC -0.22 -0.53 -0.03 BFAC 0.00
REFINING SET # 87 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.14 -0.54 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.721
#1 40.068 11.346 11.346
#2 40.508 11.786 0.440
#3 43.886 15.165 3.378
#4 44.304 15.583 0.418
#5 44.316 15.595 0.012
#6 44.317 15.595 0.000
#7 44.317 15.595 0.000
#8 44.318 15.597 0.001
#9 44.321 15.599 0.003
#10 44.321 15.600 0.000
#11 44.321 15.600 0.000
#12 44.321 15.600 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.721 44.321 15.600
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1651 +6.2522 -3.1625 +0.3819 -0.0581 -0.0127 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 75.0 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 88 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.32 -0.50 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.713
#1 31.784 3.071 3.071
#2 32.273 3.560 0.489
#3 32.443 3.730 0.170
#4 32.527 3.813 0.083
#5 32.610 3.896 0.083
#6 32.623 3.910 0.013
#7 32.664 3.950 0.041
#8 32.684 3.970 0.020
#9 32.694 3.981 0.010
#10 32.711 3.997 0.017
#11 32.711 3.998 0.000
#12 32.711 3.998 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.713 32.711 3.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1704 -2.8488 -1.0444 -0.2159 +0.1597 -0.0927 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.9 72.3 190.9 FRAC -0.33 -0.50 -0.00 BFAC 0.00
REFINING SET # 89 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.61 -0.26 -0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.007
#1 32.110 4.103 4.103
#2 34.023 6.017 1.914
#3 34.099 6.092 0.075
#4 34.202 6.195 0.103
#5 34.222 6.215 0.021
#6 34.224 6.217 0.002
#7 34.224 6.217 0.000
#8 34.227 6.220 0.003
#9 34.227 6.220 0.000
#10 34.228 6.221 0.000
#11 34.228 6.221 0.000
#12 34.228 6.221 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.007 34.228 6.221
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 +2.6929 -1.2491 +3.4992 +0.0015 -0.0126 +0.2527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 213.6 31.7 231.8 FRAC -0.61 -0.27 -0.46 BFAC 0.00
REFINING SET # 90 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.22 -0.51 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.084
#1 30.912 2.828 2.828
#2 31.818 3.734 0.906
#3 31.999 3.915 0.181
#4 32.140 4.056 0.141
#5 32.180 4.096 0.040
#6 32.202 4.118 0.022
#7 32.202 4.118 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.084 32.202 4.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0513 -1.1818 -1.8262 +0.2075 -0.2818 -0.1459 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
REFINING SET # 91 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.43 0.45 0.11 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.144
#1 29.066 0.921 0.921
#2 31.069 2.924 2.003
#3 31.440 3.296 0.372
#4 31.561 3.417 0.121
#5 31.671 3.527 0.110
#6 31.671 3.527 0.000
#7 31.799 3.654 0.128
#8 32.017 3.873 0.219
#9 32.054 3.909 0.036
#10 32.071 3.927 0.018
#11 32.071 3.927 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.144 32.071 3.927
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0290 -1.4912 +2.2040 -0.0992 +0.2063 +0.2262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 92 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.62 0.51 0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.257 30.591 2.333
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5880 +0.4189 -2.4014 +0.0547 +0.0401 +0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 70.3 193.4 FRAC 0.63 0.51 0.49 BFAC 0.00
REFINING SET # 93 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.31 0.28 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.307 29.143 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0464 +0.7146 +0.1495 +0.0515 -0.0563 -0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 71.8 195.5 FRAC -0.04 -0.31 0.28 BFAC 0.00
REFINING SET # 94 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.39 -0.03 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
28.447 39.939 11.492
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 +3.8315 +6.8748 -3.0238 +0.0816 -0.0788 -0.1057 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.0 73.9 189.9 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 95 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.64 0.00 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.452 33.501 5.049
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6753 +3.8911 -1.0561 -0.0783 -0.1968 -0.0872 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.3 45.4 331.7 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 96 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.22 -0.15 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
28.267 31.312 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2079 -3.1158 +1.3208 +0.1517 -0.0003 -0.0209 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.0 74.2 192.7 FRAC 0.22 -0.15 0.19 BFAC 0.00
REFINING SET # 97 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.19 0.53 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
28.146 42.287 14.142
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.0968 -2.6491 -4.8331 +0.3332 -0.0325 -0.1641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 98 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.07 0.50 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 34.149 5.936
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7540 +2.2606 +0.9122 +0.2004 +0.0636 +0.1018 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.7 113.8 7.0 FRAC 0.09 0.51 0.51 BFAC 0.00
REFINING SET # 92 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.62 0.51 0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.257
#1 30.340 2.082 2.082
#2 30.544 2.287 0.205
#3 30.584 2.327 0.040
#4 30.590 2.333 0.006
#5 30.591 2.333 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.257 30.591 2.333
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5880 +0.4189 -2.4014 +0.0547 +0.0401 +0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 70.3 193.4 FRAC 0.63 0.51 0.49 BFAC 0.00
REFINING SET # 93 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.31 0.28 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.307
#1 28.637 0.331 0.331
#2 29.116 0.810 0.479
#3 29.133 0.826 0.017
#4 29.142 0.835 0.009
#5 29.143 0.836 0.001
#6 29.143 0.837 0.000
#7 29.143 0.837 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.307 29.143 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0464 +0.7146 +0.1495 +0.0515 -0.0563 -0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 71.8 195.5 FRAC -0.04 -0.31 0.28 BFAC 0.00
REFINING SET # 94 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.39 -0.03 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.447
#1 35.872 7.426 7.426
#2 38.058 9.611 2.186
#3 38.829 10.382 0.771
#4 39.655 11.209 0.827
#5 39.802 11.355 0.146
#6 39.903 11.457 0.102
#7 39.939 11.492 0.036
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.447 39.939 11.492
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 +3.8315 +6.8748 -3.0238 +0.0816 -0.0788 -0.1057 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.0 73.9 189.9 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 95 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.64 0.00 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.452
#1 31.537 3.084 3.084
#2 32.440 3.988 0.904
#3 33.375 4.923 0.935
#4 33.446 4.993 0.071
#5 33.470 5.017 0.024
#6 33.480 5.028 0.011
#7 33.495 5.043 0.015
#8 33.498 5.046 0.003
#9 33.499 5.047 0.001
#10 33.500 5.048 0.001
#11 33.501 5.049 0.001
#12 33.501 5.049 0.000
#13 33.501 5.049 0.000
#14 33.501 5.049 0.000
#15 33.501 5.049 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.452 33.501 5.049
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6753 +3.8911 -1.0561 -0.0783 -0.1968 -0.0872 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.3 45.4 331.7 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 96 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.22 -0.15 0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.267
#1 30.738 2.472 2.472
#2 30.871 2.604 0.133
#3 31.010 2.744 0.140
#4 31.010 2.744 0.000
#5 31.214 2.948 0.204
#6 31.281 3.014 0.066
#7 31.295 3.029 0.015
#8 31.311 3.044 0.016
#9 31.311 3.045 0.000
#10 31.312 3.045 0.000
#11 31.312 3.045 0.000
#12 31.312 3.045 0.000
#13 31.312 3.045 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.267 31.312 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2079 -3.1158 +1.3208 +0.1517 -0.0003 -0.0209 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.0 74.2 192.7 FRAC 0.22 -0.15 0.19 BFAC 0.00
REFINING SET # 97 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.19 0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.146
#1 33.332 5.187 5.187
#2 35.583 7.437 2.250
#3 40.816 12.671 5.234
#4 41.019 12.873 0.203
#5 42.126 13.980 1.107
#6 42.208 14.062 0.082
#7 42.248 14.102 0.040
#8 42.257 14.112 0.009
#9 42.278 14.132 0.021
#10 42.281 14.136 0.003
#11 42.285 14.139 0.004
#12 42.285 14.140 0.001
#13 42.287 14.141 0.001
#14 42.287 14.141 0.000
#15 42.287 14.142 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.146 42.287 14.142
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.0968 -2.6491 -4.8331 +0.3332 -0.0325 -0.1641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 98 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.07 0.50 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.213
#1 33.775 5.562 5.562
#2 34.077 5.864 0.302
#3 34.127 5.914 0.050
#4 34.144 5.932 0.017
#5 34.145 5.932 0.000
#6 34.147 5.934 0.002
#7 34.148 5.935 0.001
#8 34.149 5.936 0.001
#9 34.149 5.936 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 34.149 5.936
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7540 +2.2606 +0.9122 +0.2004 +0.0636 +0.1018 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.7 113.8 7.0 FRAC 0.09 0.51 0.51 BFAC 0.00
REFINING SET # 99 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.03 -0.41 -0.23 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.495 28.868 0.373
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8410 +0.8070 -0.4461 +0.0565 -0.0344 +0.0258 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.8 110.6 11.6 FRAC -0.02 -0.41 -0.23 BFAC 0.00
REFINING SET # 100 OF 100
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.899 30.944 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0850 -1.6721 -1.0414 +0.0232 +0.1109 +0.1202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.4 46.2 318.5 FRAC -0.35 -0.51 -0.01 BFAC 0.00
REFINING SET # 99 OF 100
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.03 -0.41 -0.23 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.495
#1 28.742 0.247 0.247
#2 28.801 0.307 0.059
#3 28.822 0.328 0.021
#4 28.822 0.328 0.000
#5 28.849 0.354 0.026
#6 28.856 0.361 0.007
#7 28.860 0.365 0.004
#8 28.862 0.367 0.002
#9 28.864 0.370 0.002
#10 28.866 0.371 0.001
#11 28.867 0.372 0.001
#12 28.868 0.373 0.001
#13 28.868 0.373 0.000
#14 28.868 0.373 0.000
#15 28.868 0.373 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.495 28.868 0.373
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8410 +0.8070 -0.4461 +0.0565 -0.0344 +0.0258 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.8 110.6 11.6 FRAC -0.02 -0.41 -0.23 BFAC 0.00
REFINING SET # 100 OF 100
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.899
#1 30.506 2.607 2.607
#2 30.916 3.017 0.410
#3 30.944 3.045 0.028
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.899 30.944 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0850 -1.6721 -1.0414 +0.0232 +0.1109 +0.1202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.4 46.2 318.5 FRAC -0.35 -0.51 -0.01 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): -73.9418 (16.8347)
Refined TFZ equivalent = 7.2
$TABLE : Refinement After Placing Component #2 (autoMR 1.55A) :
$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 47.33 32.86 56.48 59.28
2 47.33 36.05 56.43 58.32
3 45.94 41.25 55.82 56.06
4 45.94 32.07 55.82 56.68
5 45.94 40.11 55.82 55.59
6 45.78 40.94 56.53 56.62
7 45.78 28.97 56.55 56.59
8 45.78 34.36 56.52 57.30
9 45.77 44.37 56.95 57.05
10 45.77 30.43 56.95 58.24
11 44.32 28.73 56.79 57.78
12 44.32 42.80 56.80 56.64
13 44.32 38.01 57.02 57.63
14 44.32 33.17 57.03 56.98
15 43.71 41.76 57.04 56.88
16 43.71 31.60 57.05 57.16
17 43.50 42.18 56.33 56.12
18 43.49 37.05 56.27 56.49
19 43.21 38.68 57.33 57.59
20 43.20 33.32 57.41 57.08
21 42.61 35.54 56.20 57.22
22 42.60 36.79 56.36 57.37
23 42.52 36.48 56.11 56.81
24 42.52 35.66 56.11 56.56
25 42.29 28.29 56.53 57.50
26 42.29 35.38 56.54 56.67
27 42.29 38.70 56.54 57.12
28 42.00 38.40 56.14 56.68
29 41.63 31.66 57.37 57.52
30 41.62 32.48 57.36 58.13
31 41.39 30.76 57.84 58.32
32 41.26 34.08 56.85 57.48
33 41.13 36.92 57.92 58.23
34 41.02 36.10 56.75 56.86
35 41.00 30.14 56.66 56.57
36 40.91 35.77 56.28 56.92
37 40.19 35.59 57.57 57.86
38 39.97 37.72 56.56 56.96
39 39.94 28.44 56.63 58.42
40 39.84 30.49 57.38 57.37
41 39.77 36.65 57.38 57.74
42 39.47 30.74 57.31 58.61
43 39.39 34.71 56.87 57.43
44 39.19 32.14 56.32 56.95
45 39.19 30.65 56.31 57.79
46 38.54 32.58 56.14 56.74
47 38.53 31.49 56.15 56.72
48 38.53 31.74 56.07 56.54
49 38.11 31.91 56.43 57.80
50 37.83 35.63 57.45 57.61
51 37.51 33.90 57.47 57.54
52 36.83 35.60 55.62 55.73
53 35.92 30.23 57.12 58.02
54 35.57 33.60 58.02 58.43
55 35.41 29.79 58.13 57.81
56 35.32 32.13 56.99 57.17
57 35.11 32.63 58.16 57.97
58 34.63 32.24 58.23 57.54
59 34.62 29.72 58.14 58.96
60 34.32 32.08 57.19 56.04
61 34.23 28.71 56.64 57.17
62 34.18 29.33 55.93 55.88
63 34.15 28.27 56.62 56.69
64 34.06 28.75 57.95 58.00
65 34.05 29.35 56.51 57.02
66 33.91 30.93 56.22 56.55
67 33.86 32.35 56.64 56.94
68 33.64 32.32 57.81 58.16
69 33.61 33.00 57.93 58.11
70 33.54 28.95 58.54 58.82
71 33.54 32.95 58.15 57.91
72 33.50 28.33 58.69 58.78
73 33.39 29.38 57.70 57.97
74 33.32 29.48 57.21 57.62
75 33.18 29.50 56.28 57.16
76 33.16 32.86 60.04 59.98
77 32.81 31.72 57.81 57.99
78 32.71 28.72 57.22 57.46
79 32.71 30.07 57.28 57.10
80 32.67 30.41 57.21 58.69
81 32.65 31.85 56.96 56.93
82 32.38 31.57 56.84 56.81
83 32.22 29.01 57.48 57.23
84 32.20 28.66 56.87 57.26
85 32.15 29.32 57.23 56.68
86 32.07 28.64 56.97 57.11
87 32.07 29.20 56.95 57.08
88 31.98 31.49 56.55 56.86
89 31.80 28.79 57.92 58.35
90 31.67 29.27 58.49 59.14
91 31.59 30.31 57.57 57.57
92 31.50 29.04 56.65 56.69
93 31.40 28.85 57.68 58.11
94 31.31 28.31 56.92 57.04
95 31.12 28.93 58.16 58.28
96 31.04 29.47 58.44 59.07
97 30.94 28.15 58.86 59.04
98 30.59 28.57 57.37 57.17
99 29.14 28.49 56.85 56.99
100 28.87 28.15 57.15 57.36
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 100 solutions
0% 100%
|========| DONE
No Template Solution for comparison
40 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 4 44.4 57.0 6.4 45.8 56.9 YES P 1
2 --- 42.8 56.6 5.4 44.3 56.8 NO 8 P 1
3 6 42.2 56.1 5.5 43.5 56.3 YES P 1
4 --- 41.8 56.9 6.0 43.7 57.0 NO 13 P 1
5 2 41.2 56.1 5.5 45.9 55.8 YES P 1
6 3 40.9 56.6 5.4 45.8 56.5 YES P 1
7 --- 40.1 55.6 5.3 45.9 55.8 NO 3 P 1
8 --- 38.7 57.1 5.4 42.3 56.5 NO 25 P 1
9 7 38.7 57.6 5.5 43.2 57.3 YES P 1
10 --- 38.4 56.7 5.6 42.0 56.1 NO 23 P 1
11 5 38.0 57.6 5.9 44.3 57.0 YES P 1
12 --- 37.7 57.0 4.8 40.0 56.6 NO 29 P 1
13 --- 37.1 56.5 5.4 43.5 56.3 NO 17 P 1
14 --- 36.9 58.2 5.5 41.1 57.9 NO 31 P 1
15 --- 36.8 57.4 5.3 42.6 56.4 NO 21 P 1
16 --- 36.7 57.7 4.7 39.8 57.4 NO 40 P 1
17 9 36.5 56.8 5.7 42.5 56.1 YES P 1
18 13 36.1 56.9 5.5 41.0 56.7 YES P 1
19 --- 36.0 58.3 4.5 47.3 56.4 NO 1 P 1
20 14 35.8 56.9 5.1 40.9 56.3 YES P 1
21 --- 35.7 56.6 5.6 42.5 56.1 NO 23 P 1
22 21 35.6 57.6 5.3 37.8 57.5 YES P 1
23 23 35.6 55.7 4.8 36.8 55.6 YES P 1
24 15 35.6 57.9 6.1 40.2 57.6 YES P 1
25 8 35.5 57.2 5.3 42.6 56.2 YES P 1
26 --- 35.4 56.7 5.1 42.3 56.5 NO 25 P 1
27 18 34.7 57.4 4.7 39.4 56.9 YES P 1
28 --- 34.4 57.3 4.6 45.8 56.5 NO 6 P 1
29 12 34.1 57.5 4.7 41.3 56.9 YES P 1
30 22 33.9 57.5 4.0 37.5 57.5 YES P 1
31 25 33.6 58.4 5.1 35.6 58.0 YES P 1
32 --- 33.3 57.1 5.0 43.2 57.4 NO 19 P 1
33 --- 33.2 57.0 5.2 44.3 57.0 NO 13 P 1
34 --- 33.0 58.1 4.8 33.6 57.9 NO 59 P 1
35 39 33.0 57.9 5.1 33.5 58.1 YES P 1
36 41 32.9 60.0 5.0 33.2 60.0 YES P 1
37 1 32.9 59.3 4.7 47.3 56.5 YES P 1
38 --- 32.6 58.0 4.8 35.1 58.2 NO 50 P 1
39 --- 32.6 56.7 4.6 38.5 56.1 NO 44 P 1
40 --- 32.5 58.1 4.7 41.6 57.4 NO 29 P 1
41 36 32.3 56.9 4.6 33.9 56.6 YES P 1
42 37 32.3 58.2 4.3 33.6 57.8 YES P 1
43 28 32.2 57.5 4.8 34.6 58.2 YES P 1
44 19 32.1 56.9 4.5 39.2 56.3 YES P 1
45 27 32.1 57.2 4.5 35.3 57.0 YES P 1
46 30 32.1 56.0 4.7 34.3 57.2 YES P 1
47 --- 32.1 56.7 4.4 45.9 55.8 NO 3 P 1
48 20 31.9 57.8 4.5 38.1 56.4 YES P 1
49 45 31.8 56.9 4.9 32.6 57.0 YES P 1
50 --- 31.7 56.5 4.7 38.5 56.1 NO 44 P 1
51 42 31.7 58.0 4.4 32.8 57.8 YES P 1
52 11 31.7 57.5 4.4 41.6 57.4 YES P 1
53 --- 31.6 57.2 5.5 43.7 57.0 NO 15 P 1
54 46 31.6 56.8 4.5 32.4 56.8 YES P 1
55 50 31.5 56.9 4.9 32.0 56.6 YES P 1
56 --- 31.5 56.7 4.7 38.5 56.1 NO 44 P 1
57 35 30.9 56.6 3.8 33.9 56.2 YES P 1
58 --- 30.8 58.3 4.3 41.4 57.8 NO 19 P 1
59 17 30.7 58.6 4.5 39.5 57.3 YES P 1
60 --- 30.7 57.8 4.5 39.2 56.3 NO 44 P 1
61 16 30.5 57.4 4.6 39.8 57.4 YES P 1
62 --- 30.4 58.2 5.0 45.8 56.9 NO 9 P 1
63 --- 30.4 58.7 4.7 32.7 57.2 NO 78 P 1
64 53 30.3 57.6 3.7 31.6 57.6 YES P 1
65 24 30.2 58.0 4.6 35.9 57.1 YES P 1
66 --- 30.1 56.6 4.5 41.0 56.7 NO 34 P 1
67 44 30.1 57.1 4.9 32.7 57.3 YES P 1
68 26 29.8 57.8 4.8 35.4 58.1 YES P 1
69 29 29.7 59.0 5.1 34.6 58.1 YES P 1
70 --- 29.5 57.2 3.6 33.2 56.3 NO 66 P 1
71 40 29.5 57.6 4.5 33.3 57.2 YES P 1
72 57 29.5 59.1 4.3 31.0 58.4 YES P 1
73 --- 29.4 58.0 4.6 33.4 57.7 NO 55 P 1
74 34 29.4 57.0 4.1 34.0 56.5 YES P 1
75 32 29.3 55.9 4.5 34.2 55.9 YES P 1
76 --- 29.3 56.7 4.3 32.1 57.2 NO 74 P 1
77 52 29.3 59.1 4.2 31.7 58.5 YES P 1
78 --- 29.2 57.1 4.5 32.1 57.0 NO 86 P 1
79 54 29.0 56.7 5.1 31.5 56.6 YES P 1
80 47 29.0 57.2 4.1 32.2 57.5 YES P 1
81 --- 29.0 56.6 5.0 45.8 56.6 NO 6 P 1
82 38 29.0 58.8 4.7 33.5 58.5 YES P 1
83 56 28.9 58.3 4.9 31.1 58.2 YES P 1
84 55 28.8 58.1 4.9 31.4 57.7 YES P 1
85 51 28.8 58.3 5.0 31.8 57.9 YES P 1
86 --- 28.7 58.0 4.4 34.1 57.9 NO 60 P 1
87 --- 28.7 57.8 4.6 44.3 56.8 NO 8 P 1
88 43 28.7 57.5 3.9 32.7 57.2 YES P 1
89 31 28.7 57.2 4.0 34.2 56.6 YES P 1
90 48 28.7 57.3 4.8 32.2 56.9 YES P 1
91 49 28.6 57.1 4.4 32.1 57.0 YES P 1
92 58 28.6 57.2 4.0 30.6 57.4 YES P 1
93 59 28.5 57.0 4.2 29.1 56.9 YES P 1
94 --- 28.4 58.4 4.2 39.9 56.6 NO 29 P 1
95 --- 28.3 58.8 4.8 33.5 58.7 NO 70 P 1
96 --- 28.3 57.0 3.8 31.3 56.9 NO 68 P 1
97 10 28.3 57.5 4.3 42.3 56.5 YES P 1
98 33 28.3 56.7 4.0 34.1 56.6 YES P 1
99 60 28.2 57.4 3.9 28.9 57.1 YES P 1
100 --- 28.1 59.0 4.3 30.9 58.9 NO 58 P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
37 1 32.9 59.3 4.7 47.3 56.5 YES P 1
19 --- 36.0 58.3 4.5 47.3 56.4 NO 1 P 1
5 2 41.2 56.1 5.5 45.9 55.8 YES P 1
47 --- 32.1 56.7 4.4 45.9 55.8 NO 3 P 1
7 --- 40.1 55.6 5.3 45.9 55.8 NO 3 P 1
6 3 40.9 56.6 5.4 45.8 56.5 YES P 1
81 --- 29.0 56.6 5.0 45.8 56.6 NO 6 P 1
28 --- 34.4 57.3 4.6 45.8 56.5 NO 6 P 1
1 4 44.4 57.0 6.4 45.8 56.9 YES P 1
62 --- 30.4 58.2 5.0 45.8 56.9 NO 9 P 1
87 --- 28.7 57.8 4.6 44.3 56.8 NO 8 P 1
2 --- 42.8 56.6 5.4 44.3 56.8 NO 8 P 1
11 5 38.0 57.6 5.9 44.3 57.0 YES P 1
33 --- 33.2 57.0 5.2 44.3 57.0 NO 13 P 1
4 --- 41.8 56.9 6.0 43.7 57.0 NO 13 P 1
53 --- 31.6 57.2 5.5 43.7 57.0 NO 15 P 1
3 6 42.2 56.1 5.5 43.5 56.3 YES P 1
13 --- 37.1 56.5 5.4 43.5 56.3 NO 17 P 1
9 7 38.7 57.6 5.5 43.2 57.3 YES P 1
32 --- 33.3 57.1 5.0 43.2 57.4 NO 19 P 1
25 8 35.5 57.2 5.3 42.6 56.2 YES P 1
15 --- 36.8 57.4 5.3 42.6 56.4 NO 21 P 1
17 9 36.5 56.8 5.7 42.5 56.1 YES P 1
21 --- 35.7 56.6 5.6 42.5 56.1 NO 23 P 1
97 10 28.3 57.5 4.3 42.3 56.5 YES P 1
26 --- 35.4 56.7 5.1 42.3 56.5 NO 25 P 1
8 --- 38.7 57.1 5.4 42.3 56.5 NO 25 P 1
10 --- 38.4 56.7 5.6 42.0 56.1 NO 23 P 1
52 11 31.7 57.5 4.4 41.6 57.4 YES P 1
40 --- 32.5 58.1 4.7 41.6 57.4 NO 29 P 1
58 --- 30.8 58.3 4.3 41.4 57.8 NO 19 P 1
29 12 34.1 57.5 4.7 41.3 56.9 YES P 1
14 --- 36.9 58.2 5.5 41.1 57.9 NO 31 P 1
18 13 36.1 56.9 5.5 41.0 56.7 YES P 1
66 --- 30.1 56.6 4.5 41.0 56.7 NO 34 P 1
20 14 35.8 56.9 5.1 40.9 56.3 YES P 1
24 15 35.6 57.9 6.1 40.2 57.6 YES P 1
12 --- 37.7 57.0 4.8 40.0 56.6 NO 29 P 1
94 --- 28.4 58.4 4.2 39.9 56.6 NO 29 P 1
61 16 30.5 57.4 4.6 39.8 57.4 YES P 1
16 --- 36.7 57.7 4.7 39.8 57.4 NO 40 P 1
59 17 30.7 58.6 4.5 39.5 57.3 YES P 1
27 18 34.7 57.4 4.7 39.4 56.9 YES P 1
44 19 32.1 56.9 4.5 39.2 56.3 YES P 1
60 --- 30.7 57.8 4.5 39.2 56.3 NO 44 P 1
39 --- 32.6 56.7 4.6 38.5 56.1 NO 44 P 1
56 --- 31.5 56.7 4.7 38.5 56.1 NO 44 P 1
50 --- 31.7 56.5 4.7 38.5 56.1 NO 44 P 1
48 20 31.9 57.8 4.5 38.1 56.4 YES P 1
22 21 35.6 57.6 5.3 37.8 57.5 YES P 1
30 22 33.9 57.5 4.0 37.5 57.5 YES P 1
23 23 35.6 55.7 4.8 36.8 55.6 YES P 1
65 24 30.2 58.0 4.6 35.9 57.1 YES P 1
31 25 33.6 58.4 5.1 35.6 58.0 YES P 1
68 26 29.8 57.8 4.8 35.4 58.1 YES P 1
45 27 32.1 57.2 4.5 35.3 57.0 YES P 1
38 --- 32.6 58.0 4.8 35.1 58.2 NO 50 P 1
43 28 32.2 57.5 4.8 34.6 58.2 YES P 1
69 29 29.7 59.0 5.1 34.6 58.1 YES P 1
46 30 32.1 56.0 4.7 34.3 57.2 YES P 1
89 31 28.7 57.2 4.0 34.2 56.6 YES P 1
75 32 29.3 55.9 4.5 34.2 55.9 YES P 1
98 33 28.3 56.7 4.0 34.1 56.6 YES P 1
86 --- 28.7 58.0 4.4 34.1 57.9 NO 60 P 1
74 34 29.4 57.0 4.1 34.0 56.5 YES P 1
57 35 30.9 56.6 3.8 33.9 56.2 YES P 1
41 36 32.3 56.9 4.6 33.9 56.6 YES P 1
42 37 32.3 58.2 4.3 33.6 57.8 YES P 1
34 --- 33.0 58.1 4.8 33.6 57.9 NO 59 P 1
82 38 29.0 58.8 4.7 33.5 58.5 YES P 1
35 39 33.0 57.9 5.1 33.5 58.1 YES P 1
95 --- 28.3 58.8 4.8 33.5 58.7 NO 70 P 1
73 --- 29.4 58.0 4.6 33.4 57.7 NO 55 P 1
71 40 29.5 57.6 4.5 33.3 57.2 YES P 1
70 --- 29.5 57.2 3.6 33.2 56.3 NO 66 P 1
36 41 32.9 60.0 5.0 33.2 60.0 YES P 1
51 42 31.7 58.0 4.4 32.8 57.8 YES P 1
88 43 28.7 57.5 3.9 32.7 57.2 YES P 1
67 44 30.1 57.1 4.9 32.7 57.3 YES P 1
63 --- 30.4 58.7 4.7 32.7 57.2 NO 78 P 1
49 45 31.8 56.9 4.9 32.6 57.0 YES P 1
54 46 31.6 56.8 4.5 32.4 56.8 YES P 1
80 47 29.0 57.2 4.1 32.2 57.5 YES P 1
90 48 28.7 57.3 4.8 32.2 56.9 YES P 1
76 --- 29.3 56.7 4.3 32.1 57.2 NO 74 P 1
91 49 28.6 57.1 4.4 32.1 57.0 YES P 1
78 --- 29.2 57.1 4.5 32.1 57.0 NO 86 P 1
55 50 31.5 56.9 4.9 32.0 56.6 YES P 1
85 51 28.8 58.3 5.0 31.8 57.9 YES P 1
77 52 29.3 59.1 4.2 31.7 58.5 YES P 1
64 53 30.3 57.6 3.7 31.6 57.6 YES P 1
79 54 29.0 56.7 5.1 31.5 56.6 YES P 1
84 55 28.8 58.1 4.9 31.4 57.7 YES P 1
96 --- 28.3 57.0 3.8 31.3 56.9 NO 68 P 1
83 56 28.9 58.3 4.9 31.1 58.2 YES P 1
72 57 29.5 59.1 4.3 31.0 58.4 YES P 1
100 --- 28.1 59.0 4.3 30.9 58.9 NO 58 P 1
92 58 28.6 57.2 4.0 30.6 57.4 YES P 1
93 59 28.5 57.0 4.2 29.1 56.9 YES P 1
99 60 28.2 57.4 3.9 28.9 57.1 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (100 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 47.3281
Mean LLG = -20.6255
Percent used for purge = 75%
Cutoff for acceptance = 30.3
All Z-scores over 8 retained
Number of solutions stored before purge = 60
Number of solutions stored (deleted) after purge = 58 (2)
------------
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 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS 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
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 24 mins 41.65 secs ( 1481.65 secs)
Finished: Sun Aug 25 21:59:49 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 0 hrs 24 mins 41.66 secs ( 1481.66 secs)
Finished: Sun Aug 25 21:59:49 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 24 mins 41.66 secs ( 1481.66 secs)
Finished: Sun Aug 25 21:59:49 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
Integration Sphere
The integration sphere is: 14.3701
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 1.5483
Unit Cell: 31.58 30.15 29.13 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: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 72 64 64
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 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00134896
Sigma of Scores: 6.34887
Highest Score: 31.2625
Highest Z-score: 4.92389
Lowest Score: -24.9583
Lowest Z-score: -3.93136
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.2625 scaled to 100.
Mean 0.00134896 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 363 sites over 54% of top
363 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 132.9 42.4 319.5 100.0 4.92
2 135.5 47.6 324.3 96.8 4.77
3 138.0 42.0 320.9 96.5 4.75
#SITES = 363: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.811665
3 96.497285
$$
Top 363 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 12
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.89171 (7.83)
Highest Score (Z-score): 39.6419 (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 87 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 117.8 109.8 11.8 +39.64 4.57 0.0 3 76.4/ 76.4
2 15 243.5 67.4 188.0 +39.07 4.49 179.1 3 80.9/ 80.9
3 17 59.5 99.1 167.0 +38.73 4.45 172.1 6 79.7/ 79.7
#SITES = 87: 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 $$
1 39.641860 3
2 39.073361 3
3 38.727691 6
4 38.527641 7
5 37.934455 2
6 37.744385 9
7 37.628016 3
8 37.544114 1
9 37.197828 4
10 37.160336 2
11 36.951699 7
12 36.270274 4
13 36.181372 3
14 35.951912 21
15 35.880983 3
16 35.856313 3
17 35.672229 2
18 35.632960 8
19 35.064157 1
20 34.733326 2
21 34.533446 11
22 34.269498 4
23 34.205571 2
24 34.041831 2
25 33.909178 1
26 33.904924 4
27 33.839977 4
28 33.774738 1
29 33.724527 5
30 33.623047 3
31 33.058909 2
32 33.046353 5
33 32.969128 1
34 32.966972 7
35 32.899182 3
36 32.895196 1
37 32.879948 9
38 32.850990 1
39 32.693363 4
40 32.465390 3
41 32.362721 4
42 32.357315 4
43 32.331569 4
44 31.968761 2
45 31.897640 2
46 31.791038 1
47 31.642578 3
48 31.559415 1
49 31.357305 3
50 31.347877 3
51 30.994759 2
52 30.943188 5
53 30.793593 1
54 30.719707 1
55 30.563364 2
56 30.529389 5
57 30.436199 1
58 30.391102 2
59 30.275555 3
60 29.969479 2
61 29.949761 5
62 29.587778 3
63 29.339415 4
64 29.236763 2
65 29.223435 2
66 29.008218 2
67 28.718177 1
68 28.566185 2
69 28.514954 4
70 28.408575 1
71 28.094243 1
72 27.990935 1
73 27.939273 2
74 27.927791 3
75 27.622358 1
76 27.455410 2
77 27.223338 3
78 27.116663 1
79 26.962486 1
80 26.957292 1
81 26.937382 2
82 26.929119 1
83 26.814524 2
84 26.526669 1
85 26.191730 1
86 26.124531 1
87 25.751896 1
$$
--------------------------
ROTATION FUNCTION #2 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0083239
Sigma of Scores: 6.53454
Highest Score: 30.6832
Highest Z-score: 4.69427
Lowest Score: -23.2436
Lowest Z-score: -3.55831
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.6832 scaled to 100.
Mean 0.0083239 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 483 sites over 54% of top
483 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 233.9 62.3 192.1 100.0 4.69
2 237.1 63.9 195.9 98.5 4.62
3 231.3 58.8 200.0 97.0 4.55
#SITES = 483: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.475942
3 97.021374
$$
Top 483 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #2 of 12
0% 100%
|================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #2 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.7738 (7.92)
Highest Score (Z-score): 37.9767 (4.89)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 79 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 12 63.3 75.2 190.5 +37.98 4.89 0.0 5 85.4/ 85.4
2 2 237.1 63.9 195.9 +37.70 4.86 175.7 10 98.5/100.0
3 44 55.8 70.8 196.0 +37.32 4.81 9.1 6 75.3/ 79.1
#SITES = 79: 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 $$
1 37.976703 5
2 37.695394 10
3 37.320373 6
4 36.348093 8
5 34.195638 3
6 33.326632 5
7 32.621866 1
8 32.558999 8
9 32.452468 4
10 32.064658 7
11 31.666408 1
12 31.477233 5
13 31.290686 19
14 31.284538 3
15 31.176081 2
16 31.012356 2
17 30.732669 3
18 30.605716 3
19 30.331760 10
20 30.240619 2
21 30.157277 2
22 30.076508 1
23 29.878894 15
24 29.800846 3
25 29.797813 1
26 29.474441 2
27 29.109681 4
28 29.029529 2
29 28.842083 3
30 28.803703 5
31 28.335441 5
32 28.274409 1
33 28.076192 3
34 28.014193 3
35 27.874234 3
36 27.775432 5
37 27.699614 2
38 27.388534 3
39 27.039624 5
40 26.942363 2
41 26.894108 2
42 26.874527 5
43 26.544303 1
44 26.402372 3
45 26.285976 5
46 26.256113 4
47 26.140221 2
48 26.109392 6
49 26.033036 2
50 26.021655 1
51 26.018750 4
52 25.956300 5
53 25.826839 3
54 25.192274 1
55 25.167088 1
56 25.019034 3
57 24.973782 1
58 24.945878 1
59 24.568770 2
60 24.558917 3
61 24.530847 2
62 24.453573 1
63 24.276576 1
64 24.240590 1
65 24.153302 1
66 23.707092 1
67 23.591468 1
68 23.574255 2
69 23.567124 1
70 23.425678 2
71 23.307622 1
72 23.136193 1
73 23.120045 1
74 23.116799 1
75 23.057024 1
76 22.811650 1
77 22.737303 1
78 22.730985 1
79 22.516943 1
$$
--------------------------
ROTATION FUNCTION #3 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000222715
Sigma of Scores: 6.87254
Highest Score: 33.3504
Highest Z-score: 4.85267
Lowest Score: -25.7999
Lowest Z-score: -3.75409
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.3504 scaled to 100.
Mean 0.000222715 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 361 sites over 54% of top
361 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 4.85
2 127.9 135.9 32.0 95.8 4.65
3 63.3 75.2 190.5 91.2 4.43
#SITES = 361: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.761281
3 91.221908
$$
Top 361 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #3 of 12
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #3 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -3.45074 (8.19)
Highest Score (Z-score): 39.122 (5.20)
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 55 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 63.3 75.2 190.5 +39.12 5.20 0.0 2 91.2/ 91.2
2 17 59.8 67.9 189.4 +37.45 4.99 8.3 5 80.4/ 86.4
3 22 55.8 70.8 196.0 +36.80 4.91 9.1 6 78.8/ 79.8
#SITES = 55: 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 $$
1 39.121969 2
2 37.454474 5
3 36.796130 6
4 33.827117 6
5 32.790162 6
6 31.763222 3
7 31.750997 11
8 31.627685 2
9 30.857899 5
10 29.845553 4
11 29.595306 6
12 29.245318 9
13 28.638925 3
14 28.555528 3
15 28.349719 1
16 28.241066 3
17 27.952855 6
18 27.872989 12
19 27.800429 5
20 27.527292 3
21 27.500866 3
22 27.400838 5
23 27.360855 4
24 27.320892 1
25 27.073771 1
26 26.982191 1
27 26.679912 3
28 26.408183 2
29 26.273021 2
30 26.220130 3
31 26.197566 2
32 26.152665 1
33 25.946134 1
34 25.325702 3
35 25.227022 1
36 24.877567 3
37 24.324520 2
38 24.229889 1
39 24.136688 3
40 23.677777 1
41 23.497821 2
42 23.464683 1
43 23.252804 1
44 23.188128 2
45 23.087150 1
46 23.079059 1
47 22.513006 2
48 22.512937 1
49 22.402314 1
50 22.373672 1
51 22.348891 1
52 22.307963 1
53 22.230985 2
54 22.195726 1
55 22.195488 1
$$
--------------------------
ROTATION FUNCTION #4 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00568962
Sigma of Scores: 6.80805
Highest Score: 37.7743
Highest Z-score: 5.54932
Lowest Score: -24.4315
Lowest Z-score: -3.58779
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.7743 scaled to 100.
Mean -0.00568962 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 156 sites over 54% of top
156 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 5.55
2 313.0 47.9 323.5 97.4 5.41
3 223.6 29.8 218.5 92.3 5.12
#SITES = 156: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.448797
3 92.300157
$$
Top 156 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #4 of 12
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #4 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -5.14692 (8.04)
Highest Score (Z-score): 37.6976 (5.33)
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 45 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +37.70 5.33 0.0 5 90.0/ 90.0
2 1 320.5 43.2 316.2 +36.31 5.16 101.9 3 100.0/100.0
3 2 313.0 47.9 323.5 +34.22 4.89 109.0 3 97.4/ 97.4
#SITES = 45: 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 $$
1 37.697566 5
2 36.313925 3
3 34.215117 3
4 32.614202 12
5 31.950296 3
6 31.932854 8
7 30.662335 3
8 30.202570 5
9 29.996517 5
10 28.785618 1
11 28.698222 2
12 28.525449 5
13 27.513157 3
14 27.450283 1
15 27.292125 5
16 26.757407 1
17 26.698114 2
18 26.661750 1
19 26.370139 1
20 26.143100 1
21 26.090390 1
22 25.879841 2
23 25.590955 3
24 25.359869 5
25 24.768134 2
26 24.531890 1
27 24.422768 2
28 24.231531 2
29 24.001860 1
30 23.612747 2
31 23.113567 1
32 23.078304 2
33 23.076829 1
34 22.895943 3
35 22.818487 1
36 22.489829 1
37 22.174588 3
38 21.473452 1
39 21.409573 2
40 21.375095 1
41 21.330283 1
42 21.321219 1
43 21.102888 1
44 21.045258 1
45 20.582738 1
$$
--------------------------
ROTATION FUNCTION #5 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00402701
Sigma of Scores: 7.04716
Highest Score: 37.558
Highest Z-score: 5.32895
Lowest Score: -26.1778
Lowest Z-score: -3.71523
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.558 scaled to 100.
Mean 0.00402701 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 228 sites over 54% of top
228 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 132.9 42.4 319.5 100.0 5.33
2 138.0 42.0 320.9 96.7 5.15
3 135.5 47.6 324.3 92.7 4.94
#SITES = 228: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.714802
3 92.678690
$$
Top 228 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #5 of 12
0% 100%
|================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #5 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -7.10972 (8.03)
Highest Score (Z-score): 34.7171 (5.21)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 57 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 63.3 75.2 190.5 +34.72 5.21 0.0 4 75.1/ 75.1
2 24 55.8 70.8 196.0 +34.29 5.15 9.1 7 76.8/ 76.8
3 12 243.5 67.4 188.0 +32.50 4.93 179.3 4 85.8/ 85.8
#SITES = 57: 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 $$
1 34.717051 4
2 34.287485 7
3 32.503794 4
4 32.044144 8
5 30.210875 3
6 29.767656 10
7 29.349873 6
8 28.776625 3
9 28.506767 3
10 28.232240 3
11 28.164395 5
12 28.100172 9
13 28.093443 1
14 27.704500 1
15 27.396581 4
16 27.306486 1
17 26.789768 1
18 26.725239 3
19 26.126160 1
20 25.663446 1
21 25.419992 2
22 25.407445 2
23 25.201445 1
24 24.856339 1
25 24.817268 5
26 24.761222 4
27 24.535135 2
28 24.497999 1
29 24.105450 3
30 24.034954 2
31 23.962136 3
32 23.815365 2
33 23.643253 2
34 23.608505 4
35 23.295513 6
36 22.877503 2
37 22.759099 4
38 22.657492 1
39 22.634119 4
40 22.596033 2
41 22.335480 1
42 22.136633 2
43 21.971661 1
44 21.795554 1
45 21.751842 2
46 21.729463 2
47 21.135022 1
48 21.055397 2
49 20.597755 1
50 20.571028 2
51 19.818786 1
52 19.617544 2
53 18.870724 1
54 18.814490 2
55 18.691507 1
56 18.595750 3
57 18.380812 1
$$
--------------------------
ROTATION FUNCTION #6 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00487207
Sigma of Scores: 6.94301
Highest Score: 29.4084
Highest Z-score: 4.23498
Lowest Score: -23.9558
Lowest Z-score: -3.45104
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.4084 scaled to 100.
Mean 0.00487207 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 713 sites over 54% of top
713 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.23
2 63.3 75.2 190.5 98.9 4.19
3 135.5 47.6 324.3 98.4 4.17
#SITES = 713: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.894499
3 98.417356
$$
Top 713 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #6 of 12
0% 100%
|==============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #6 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.99416 (8.27)
Highest Score (Z-score): 33.6178 (4.91)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 84 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 63.3 75.2 190.5 +33.62 4.91 0.0 7 98.9/ 98.9
2 6 320.5 43.2 316.2 +30.27 4.50 101.9 3 94.1/ 94.1
3 8 67.2 72.5 184.1 +30.07 4.48 7.0 11 91.0/ 91.0
#SITES = 84: 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 $$
1 33.617811 7
2 30.267389 3
3 30.070470 11
4 29.712146 3
5 29.337785 1
6 28.609261 5
7 28.546931 7
8 28.493304 6
9 28.036073 4
10 27.826881 5
11 27.773053 3
12 27.049739 3
13 26.748518 5
14 26.577537 3
15 25.761353 5
16 25.414814 3
17 25.055492 3
18 25.026429 3
19 24.739286 5
20 24.722518 6
21 24.448666 2
22 24.439598 3
23 24.360977 3
24 24.323143 1
25 24.189944 2
26 24.100228 3
27 24.039593 5
28 23.996297 4
29 23.995691 6
30 23.951380 3
31 23.852482 6
32 23.779676 7
33 23.730699 1
34 23.619140 3
35 23.321081 6
36 23.178612 2
37 23.073500 1
38 22.725853 4
39 22.643804 8
40 22.635958 2
41 22.506213 4
42 22.471885 5
43 22.422382 6
44 22.325120 7
45 22.195639 1
46 21.976346 6
47 21.892754 2
48 21.779861 2
49 21.761264 1
50 21.547431 5
51 21.540214 3
52 21.448877 4
53 21.424945 2
54 21.312335 2
55 21.210871 4
56 21.092957 1
57 21.033065 6
58 20.975369 3
59 20.923189 1
60 20.641743 1
61 20.632034 4
62 20.597800 1
63 20.523641 3
64 20.331474 5
65 20.131281 6
66 19.982172 2
67 19.912783 1
68 19.845207 1
69 19.635561 3
70 19.280281 1
71 19.243464 2
72 19.117774 1
73 18.893030 3
74 18.856833 3
75 18.840474 1
76 18.837971 3
77 18.634868 1
78 18.416007 1
79 18.391141 2
80 18.354492 1
81 18.348424 1
82 18.265607 1
83 17.853146 1
84 17.672036 1
$$
--------------------------
ROTATION FUNCTION #7 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00170492
Sigma of Scores: 6.49643
Highest Score: 31.7066
Highest Z-score: 4.88036
Lowest Score: -23.9623
Lowest Z-score: -3.68879
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.7066 scaled to 100.
Mean 0.00170492 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 367 sites over 54% of top
367 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.88
2 313.0 47.9 323.5 95.6 4.67
3 318.0 47.4 325.1 91.0 4.44
#SITES = 367: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.641064
3 90.964569
$$
Top 367 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #7 of 12
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #7 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -7.0066 (8.05)
Highest Score (Z-score): 32.6136 (4.92)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 78 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 320.5 43.2 316.2 +32.61 4.92 0.0 3 100.0/100.0
2 19 63.3 75.2 190.5 +31.82 4.82 101.9 6 79.9/ 79.9
3 38 297.6 104.2 9.1 +31.13 4.74 77.3 3 75.5/ 75.5
#SITES = 78: 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 $$
1 32.613622 3
2 31.816997 6
3 31.132038 3
4 30.435857 3
5 30.077552 7
6 29.663551 3
7 29.249087 4
8 28.938537 3
9 28.541916 3
10 27.920885 3
11 27.391657 3
12 27.140139 6
13 27.115182 6
14 26.545014 9
15 25.959482 3
16 25.537143 6
17 25.438665 3
18 25.420359 8
19 25.340360 4
20 24.930049 2
21 24.829042 2
22 24.569112 3
23 24.347919 1
24 24.119311 5
25 24.021175 9
26 23.783806 5
27 23.640733 2
28 23.639973 5
29 23.201109 12
30 23.140162 4
31 23.127692 2
32 23.101459 5
33 23.048877 6
34 23.009712 4
35 22.837279 2
36 22.551180 2
37 22.508047 3
38 22.488205 4
39 22.476724 2
40 22.291547 5
41 22.290027 4
42 22.002889 1
43 21.609386 2
44 21.270795 5
45 21.270523 1
46 21.027747 3
47 21.008641 2
48 20.827077 1
49 20.695629 2
50 20.591087 2
51 20.559932 1
52 20.263389 1
53 19.690365 1
54 19.656988 3
55 19.642844 1
56 19.589830 2
57 19.425031 4
58 19.354629 2
59 19.352337 1
60 19.319672 1
61 19.232177 1
62 19.038419 1
63 19.030161 2
64 19.026449 1
65 18.746595 4
66 18.631620 2
67 18.312616 1
68 18.244667 1
69 17.978867 1
70 17.554385 1
71 17.502624 2
72 17.371999 1
73 17.273075 1
74 17.217323 1
75 17.130678 2
76 17.127236 1
77 17.041004 1
78 16.949595 1
$$
--------------------------
ROTATION FUNCTION #8 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.0011216
Sigma of Scores: 7.03007
Highest Score: 39.7908
Highest Z-score: 5.66025
Lowest Score: -25.1765
Lowest Z-score: -3.5811
Normalizing the Fast Rotation Function Scores
Maximum peak of 39.7908 scaled to 100.
Mean -0.0011216 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 150 sites over 54% of top
150 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 5.66
2 313.0 47.9 323.5 94.4 5.34
3 223.6 29.8 218.5 93.3 5.28
#SITES = 150: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.362573
3 93.321332
$$
Top 150 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #8 of 12
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #8 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.76044 (8.02)
Highest Score (Z-score): 37.4075 (5.51)
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 34 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +37.41 5.51 0.0 5 90.2/ 90.2
2 1 320.5 43.2 316.2 +34.07 5.09 101.9 3 100.0/100.0
3 45 55.8 70.8 196.0 +32.09 4.84 9.1 6 66.4/ 71.6
#SITES = 34: 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 $$
1 37.407454 5
2 34.072650 3
3 32.089994 6
4 31.216840 11
5 31.046330 3
6 30.937910 5
7 30.025091 3
8 28.392456 2
9 27.863375 1
10 27.571254 10
11 27.507347 3
12 27.274718 3
13 27.013743 1
14 26.115717 6
15 26.007543 2
16 25.643542 3
17 25.399703 3
18 25.387987 2
19 25.086060 3
20 24.920088 2
21 24.404175 4
22 23.956308 2
23 23.384811 1
24 23.259874 3
25 23.089475 1
26 22.648709 1
27 22.033178 1
28 21.553216 1
29 21.516666 1
30 21.513137 2
31 21.287158 1
32 20.605440 2
33 20.398428 1
34 19.912549 1
$$
--------------------------
ROTATION FUNCTION #9 OF 12
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0058655
Sigma of Scores: 6.92428
Highest Score: 38.1638
Highest Z-score: 5.51074
Lowest Score: -24.9943
Lowest Z-score: -3.6105
Normalizing the Fast Rotation Function Scores
Maximum peak of 38.1638 scaled to 100.
Mean 0.0058655 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 173 sites over 54% of top
173 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.51
2 320.5 43.2 316.2 89.3 4.92
3 223.6 29.8 218.5 87.7 4.83
#SITES = 173: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 89.312925
3 87.721098
$$
Top 173 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #9 of 12
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #9 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.38983 (8.14)
Highest Score (Z-score): 37.434 (5.63)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 39 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +37.43 5.63 0.0 6 100.0/100.0
2 9 55.8 70.8 196.0 +35.61 5.41 9.1 9 83.8/ 84.3
3 2 320.5 43.2 316.2 +33.11 5.10 101.9 4 89.3/ 89.3
#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 $$
1 37.433984 6
2 35.609853 9
3 33.113109 4
4 29.326750 8
5 29.160492 3
6 29.097442 6
7 27.743224 3
8 26.782853 5
9 26.708517 3
10 26.661977 3
11 25.412214 4
12 24.947755 1
13 24.698576 5
14 23.807354 1
15 23.789929 3
16 23.562790 3
17 23.477891 2
18 23.440604 3
19 23.262271 1
20 23.033403 1
21 22.914570 3
22 22.822449 3
23 22.409469 3
24 22.194681 1
25 22.108532 6
26 22.006612 1
27 21.786627 1
28 21.507306 1
29 21.386335 1
30 21.057204 2
31 20.968068 1
32 20.841261 1
33 20.643330 1
34 19.967419 1
35 19.753110 1
36 19.706746 1
37 19.690005 1
38 19.497761 1
39 19.307101 1
$$
---------------------------
ROTATION FUNCTION #10 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00599599
Sigma of Scores: 7.0168
Highest Score: 33.1092
Highest Z-score: 4.71771
Lowest Score: -24.0096
Lowest Z-score: -3.42259
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.1092 scaled to 100.
Mean 0.00599599 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 466 sites over 54% of top
466 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.72
2 320.5 43.2 316.2 98.7 4.65
3 220.6 137.4 143.0 94.3 4.45
#SITES = 466: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.661653
3 94.284314
$$
Top 466 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #10 of 12
0% 100%
|===============================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #10 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.68423 (8.30)
Highest Score (Z-score): 34.8991 (5.25)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 80 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 7 63.3 75.2 190.5 +34.90 5.25 0.0 6 91.7/ 91.7
2 25 55.8 70.8 196.0 +34.49 5.20 9.1 7 81.7/ 84.9
3 10 117.8 109.8 11.8 +30.52 4.72 178.8 4 87.7/ 87.7
#SITES = 80: 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 $$
1 34.899105 6
2 34.493660 7
3 30.520704 4
4 29.233043 5
5 29.232702 6
6 29.171621 2
7 29.060514 3
8 28.657888 4
9 28.434861 3
10 27.565923 8
11 26.552916 6
12 26.539946 7
13 26.503414 3
14 26.240951 3
15 26.013966 1
16 25.762194 7
17 25.751144 7
18 25.558110 8
19 25.366398 5
20 25.112546 4
21 24.934324 3
22 24.274810 3
23 23.883342 6
24 23.818186 2
25 23.777152 3
26 23.768538 1
27 23.742712 3
28 23.669036 2
29 23.541343 2
30 23.334672 1
31 23.104612 3
32 22.653929 5
33 22.263743 2
34 22.227412 3
35 22.005187 2
36 21.915231 10
37 21.577001 3
38 21.576136 1
39 21.360481 2
40 21.237888 1
41 21.129574 4
42 21.056743 2
43 20.981815 2
44 20.912012 2
45 20.876320 1
46 20.743912 4
47 20.731357 3
48 20.698175 1
49 20.558237 2
50 20.527938 2
51 20.401217 2
52 20.274859 2
53 20.191596 3
54 20.018553 3
55 20.014662 3
56 19.900397 1
57 19.729762 1
58 19.729553 4
59 19.682878 1
60 19.666747 3
61 19.654931 2
62 19.460246 2
63 19.396507 1
64 19.334599 3
65 19.052177 1
66 19.034657 3
67 18.950852 2
68 18.940286 1
69 18.870464 2
70 18.839751 2
71 18.826202 1
72 18.476942 1
73 18.430096 1
74 18.223183 1
75 18.094285 1
76 17.993459 1
77 17.920569 1
78 17.707007 2
79 17.690222 1
80 17.632763 1
$$
---------------------------
ROTATION FUNCTION #11 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00321806
Sigma of Scores: 6.7823
Highest Score: 31.1672
Highest Z-score: 4.5949
Lowest Score: -24.0649
Lowest Z-score: -3.54867
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1672 scaled to 100.
Mean 0.00321806 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 441 sites over 54% of top
441 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.59
2 211.8 27.6 231.5 96.6 4.44
3 63.3 75.2 190.5 93.0 4.27
#SITES = 441: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.605065
3 92.955378
$$
Top 441 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #11 of 12
0% 100%
|=============================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #11 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -8.70487 (8.19)
Highest Score (Z-score): 32.0348 (4.97)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 71 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 63.3 75.2 190.5 +32.03 4.97 0.0 5 93.0/ 93.0
2 1 223.6 29.8 218.5 +28.46 4.54 179.0 6 100.0/100.0
3 14 67.2 72.5 184.1 +27.76 4.45 7.0 6 81.9/ 81.9
#SITES = 71: 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 $$
1 32.034780 5
2 28.463284 6
3 27.761167 6
4 27.445242 2
5 27.232787 3
6 26.741019 4
7 26.239887 6
8 25.695930 5
9 25.168426 3
10 24.661809 3
11 24.633830 2
12 24.415475 3
13 24.248173 5
14 23.990648 1
15 23.935821 3
16 23.844963 7
17 23.822505 2
18 23.260556 3
19 23.112199 4
20 22.950320 8
21 22.867875 5
22 22.761136 4
23 22.620565 3
24 22.580055 2
25 22.396500 1
26 22.224479 1
27 22.216208 5
28 22.096793 2
29 22.071068 6
30 21.840060 1
31 21.577648 3
32 21.438474 11
33 21.407045 2
34 21.128444 1
35 21.079419 3
36 21.066314 2
37 20.921173 5
38 20.796636 2
39 20.692605 4
40 20.670119 7
41 20.663364 4
42 20.437270 1
43 20.345966 2
44 20.253109 1
45 20.202390 2
46 20.164773 3
47 19.947972 2
48 19.824850 2
49 19.755448 5
50 19.441038 1
51 19.222308 2
52 19.078046 1
53 18.878341 1
54 18.616701 2
55 18.596566 2
56 18.423601 2
57 18.377499 5
58 18.200500 1
59 18.096203 4
60 18.045393 3
61 18.037348 2
62 17.974269 1
63 17.918192 1
64 17.890377 4
65 17.618450 1
66 17.541815 2
67 17.537056 2
68 17.405929 3
69 17.199707 1
70 16.678321 1
71 15.881293 1
$$
---------------------------
ROTATION FUNCTION #12 OF 12
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00552733
Sigma of Scores: 7.03816
Highest Score: 38.1303
Highest Z-score: 5.41687
Lowest Score: -25.0867
Lowest Z-score: -3.56517
Normalizing the Fast Rotation Function Scores
Maximum peak of 38.1303 scaled to 100.
Mean 0.00552733 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 211 sites over 54% of top
211 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.42
2 320.5 43.2 316.2 88.5 4.80
3 313.0 47.9 323.5 85.9 4.65
#SITES = 211: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 88.533077
3 85.899599
$$
Top 211 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #12 of 12
0% 100%
|===============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #12 of 12
0% 100%
|=================================| DONE
Mean Score (Sigma): -9.05978 (8.18)
Highest Score (Z-score): 36.3438 (5.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 44 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +36.34 5.55 0.0 6 100.0/100.0
2 16 55.8 70.8 196.0 +31.83 5.00 9.1 5 74.9/ 77.3
3 2 320.5 43.2 316.2 +30.25 4.80 101.9 3 88.5/ 88.5
#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 $$
1 36.343844 6
2 31.830042 5
3 30.249515 3
4 30.159844 10
5 29.606443 4
6 29.084090 3
7 28.055541 10
8 26.758906 4
9 26.636250 6
10 26.348032 2
11 26.044646 6
12 25.475172 3
13 24.582373 2
14 24.548084 2
15 24.345980 1
16 24.145803 2
17 23.864115 1
18 23.688892 1
19 23.544798 4
20 22.929173 2
21 22.541355 3
22 22.537473 1
23 22.424629 2
24 22.335969 3
25 22.225959 2
26 22.130077 2
27 22.047944 3
28 21.854210 1
29 21.695650 2
30 21.639056 4
31 21.070124 4
32 20.749594 1
33 20.516657 5
34 20.392655 3
35 20.389385 1
36 20.228011 1
37 20.157115 1
38 20.117514 1
39 19.975766 3
40 19.921919 3
41 19.155479 1
42 18.778658 1
43 18.598064 1
44 18.300411 2
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 39.64 4.57 39.07 4.49 38.73 4.45
2 37.98 4.89 37.70 4.86 37.32 4.81
3 39.12 5.20 37.45 4.99 36.80 4.91
4 37.70 5.33 36.31 5.16 34.22 4.89
5 34.72 5.21 34.29 5.15 32.50 4.93
6 33.62 4.91 30.27 4.50 30.07 4.48
7 32.61 4.92 31.82 4.82 31.13 4.74
8 37.41 5.51 34.07 5.09 32.09 4.84
9 37.43 5.63 35.61 5.41 33.11 5.10
10 34.90 5.25 34.49 5.20 30.52 4.72
11 32.03 4.97 28.46 4.54 27.76 4.45
12 36.34 5.55 31.83 5.00 30.25 4.80
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 60
Top RF = 39.6419
Number of sets stored before final selection = 12
Number of solutions stored before final selection = 753
Number of sets stored (deleted) after final selection = 12 (0)
Number of solutions stored (deleted) after final selection = 554 (199)
Percent used for purge = 60%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 87 87 -
2 79 79 -
3 55 55 -
4 45 37 -
5 57 46 -
6 84 51 -
7 78 43 -
8 34 30 -
9 39 27 -
10 80 38 -
11 71 31 -
12 44 30 -
ALL 753 554
$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 39.64 4.57
2 39.12 5.20
3 39.07 4.49
4 38.73 4.45
5 38.53 4.42
6 37.98 4.89
7 37.93 4.35
8 37.74 4.32
9 37.70 5.33
10 37.70 4.86
11 37.63 4.31
12 37.54 4.30
13 37.45 4.99
14 37.43 5.63
15 37.41 5.51
16 37.32 4.81
17 37.20 4.25
18 37.16 4.25
19 36.95 4.22
20 36.80 4.91
21 36.35 4.69
22 36.34 5.55
23 36.31 5.16
24 36.27 4.14
25 36.18 4.12
26 35.95 4.09
27 35.88 4.09
28 35.86 4.08
29 35.67 4.06
30 35.63 4.05
31 35.61 5.41
32 35.06 3.98
33 34.90 5.25
34 34.73 3.94
35 34.72 5.21
36 34.53 3.91
37 34.49 5.20
38 34.29 5.15
39 34.27 3.88
40 34.22 4.89
41 34.21 3.87
42 34.20 4.42
43 34.07 5.09
44 34.04 3.85
45 33.91 3.83
46 33.90 3.83
47 33.84 3.83
48 33.83 4.55
49 33.77 3.82
50 33.72 3.81
51 33.62 3.80
52 33.62 4.91
53 33.33 4.31
54 33.11 5.10
55 33.06 3.73
56 33.05 3.72
57 32.97 3.71
58 32.97 3.71
59 32.90 3.71
60 32.90 3.70
61 32.88 3.70
62 32.85 3.70
63 32.79 4.43
64 32.69 3.68
65 32.62 4.22
66 32.61 4.70
67 32.61 4.92
68 32.56 4.21
69 32.50 4.93
70 32.47 3.65
71 32.45 4.20
72 32.36 3.64
73 32.36 3.64
74 32.33 3.63
75 32.09 4.84
76 32.06 4.15
77 32.04 4.88
78 32.03 4.97
79 31.97 3.59
80 31.95 4.61
81 31.93 4.61
82 31.90 3.58
83 31.83 5.00
84 31.82 4.82
85 31.79 3.56
86 31.76 4.30
87 31.75 4.30
88 31.67 4.10
89 31.64 3.54
90 31.63 4.28
91 31.56 3.53
92 31.48 4.07
93 31.36 3.51
94 31.35 3.51
95 31.29 4.05
96 31.28 4.05
97 31.22 4.74
98 31.18 4.03
99 31.13 4.74
100 31.05 4.71
101 31.01 4.01
102 30.99 3.46
103 30.94 3.46
104 30.94 4.70
105 30.86 4.19
106 30.79 3.44
107 30.73 3.98
108 30.72 3.43
109 30.66 4.45
110 30.61 3.96
111 30.56 3.41
112 30.53 3.40
113 30.52 4.72
114 30.44 3.39
115 30.44 4.65
116 30.39 3.38
117 30.33 3.93
118 30.28 3.37
119 30.27 4.50
120 30.25 4.80
121 30.24 3.92
122 30.21 4.65
123 30.20 4.40
124 30.16 4.79
125 30.16 3.91
126 30.08 4.61
127 30.08 3.90
128 30.07 4.48
129 30.03 4.59
130 30.00 4.37
131 29.97 3.33
132 29.95 3.33
133 29.88 3.87
134 29.85 4.07
135 29.80 3.86
136 29.80 3.86
137 29.77 4.59
138 29.71 4.44
139 29.66 4.56
140 29.61 4.73
141 29.60 4.04
142 29.59 3.28
143 29.47 3.82
144 29.35 4.54
145 29.34 3.25
146 29.34 4.39
147 29.33 4.64
148 29.25 4.51
149 29.25 3.99
150 29.24 3.24
151 29.23 4.57
152 29.23 4.57
153 29.22 3.24
154 29.17 4.56
155 29.16 4.61
156 29.11 3.77
157 29.10 4.61
158 29.08 4.66
159 29.06 4.55
160 29.03 3.76
161 29.01 3.21
162 28.94 4.47
163 28.84 3.74
164 28.80 3.74
165 28.79 4.22
166 28.78 4.47
167 28.72 3.17
168 28.70 4.21
169 28.66 4.50
170 28.64 3.92
171 28.61 4.30
172 28.57 3.15
173 28.56 3.91
174 28.55 4.30
175 28.54 4.42
176 28.53 4.19
177 28.51 3.15
178 28.51 4.43
179 28.49 4.29
180 28.46 4.54
181 28.43 4.47
182 28.41 3.13
183 28.39 4.38
184 28.35 3.88
185 28.34 3.68
186 28.27 3.67
187 28.24 3.87
188 28.23 4.40
189 28.16 4.39
190 28.10 4.38
191 28.09 3.09
192 28.09 4.38
193 28.08 3.64
194 28.06 4.54
195 28.04 4.23
196 28.01 3.64
197 27.99 3.08
198 27.95 3.83
199 27.94 3.07
200 27.93 3.07
201 27.92 4.34
202 27.87 3.62
203 27.87 3.82
204 27.86 4.32
205 27.83 4.21
206 27.80 3.82
207 27.78 3.61
208 27.77 4.20
209 27.76 4.45
210 27.74 4.44
211 27.70 4.33
212 27.70 3.60
213 27.62 3.03
214 27.57 4.28
215 27.57 4.37
216 27.53 3.78
217 27.51 4.06
218 27.51 4.27
219 27.50 3.78
220 27.46 3.01
221 27.45 4.05
222 27.45 4.41
223 27.40 3.77
224 27.40 4.30
225 27.39 4.27
226 27.39 3.56
227 27.36 3.76
228 27.32 3.76
229 27.31 4.29
230 27.29 4.03
231 27.27 4.24
232 27.23 4.39
233 27.22 2.98
234 27.14 4.24
235 27.12 2.97
236 27.12 4.24
237 27.07 3.73
238 27.05 4.11
239 27.04 3.51
240 27.01 4.21
241 26.98 3.72
242 26.96 2.95
243 26.96 2.95
244 26.94 3.50
245 26.94 2.94
246 26.93 2.94
247 26.89 3.49
248 26.87 3.49
249 26.81 2.93
250 26.79 4.22
251 26.78 4.32
252 26.76 4.38
253 26.76 3.97
254 26.75 4.08
255 26.74 4.33
256 26.73 4.21
257 26.71 4.31
258 26.70 3.96
259 26.68 3.68
260 26.66 4.31
261 26.66 3.96
262 26.64 4.36
263 26.58 4.06
264 26.55 4.24
265 26.55 4.17
266 26.54 3.45
267 26.54 4.24
268 26.53 2.89
269 26.50 4.24
270 26.41 3.65
271 26.40 3.43
272 26.37 3.92
273 26.35 4.33
274 26.29 3.42
275 26.27 3.63
276 26.26 3.41
277 26.24 4.21
278 26.24 4.27
279 26.22 3.62
280 26.20 3.62
281 26.19 2.85
282 26.15 3.61
283 26.14 3.89
284 26.14 3.40
285 26.13 4.14
286 26.12 2.84
287 26.12 4.10
288 26.11 3.39
289 26.09 3.88
290 26.04 4.29
291 26.03 3.39
292 26.02 3.38
293 26.02 3.38
294 26.01 4.18
295 26.01 4.09
296 25.96 4.10
297 25.96 3.38
298 25.95 3.59
299 25.88 3.86
300 25.83 3.36
301 25.76 4.15
302 25.76 3.96
303 25.75 2.79
304 25.75 4.15
305 25.70 4.20
306 25.66 4.08
307 25.64 4.04
308 25.59 3.82
309 25.56 4.12
310 25.54 4.04
311 25.48 4.22
312 25.44 4.03
313 25.42 4.03
314 25.42 4.05
315 25.41 3.92
316 25.41 4.15
317 25.41 4.05
318 25.40 4.01
319 25.39 4.01
320 25.37 4.10
321 25.36 3.79
322 25.34 4.02
323 25.33 3.51
324 25.23 3.50
325 25.20 4.02
326 25.19 3.28
327 25.17 4.14
328 25.17 3.28
329 25.11 4.07
330 25.09 3.97
331 25.06 3.87
332 25.03 3.87
333 25.02 3.26
334 24.97 3.25
335 24.95 4.10
336 24.95 3.25
337 24.93 4.05
338 24.93 3.97
339 24.92 3.95
340 24.88 3.46
341 24.86 3.98
342 24.83 3.96
343 24.82 3.98
344 24.77 3.72
345 24.76 3.97
346 24.74 3.84
347 24.72 3.83
348 24.70 4.07
349 24.66 4.07
350 24.63 4.07
351 24.58 4.11
352 24.57 3.92
353 24.57 3.20
354 24.56 3.20
355 24.55 4.11
356 24.54 3.94
357 24.53 3.69
358 24.53 3.20
359 24.50 3.94
360 24.45 3.19
361 24.45 3.80
362 24.44 3.80
363 24.42 3.68
364 24.42 4.04
365 24.40 3.89
366 24.36 3.79
367 24.35 3.90
368 24.35 4.08
369 24.32 3.39
370 24.32 3.79
371 24.28 3.16
372 24.27 3.97
373 24.25 4.02
374 24.24 3.16
375 24.23 3.65
376 24.23 3.38
377 24.19 3.77
378 24.15 3.15
379 24.15 4.06
380 24.14 3.37
381 24.12 3.87
382 24.11 3.89
383 24.10 3.76
384 24.04 3.75
385 24.03 3.88
386 24.02 3.86
387 24.00 3.62
388 24.00 3.75
389 24.00 3.75
390 23.99 3.99
391 23.96 3.87
392 23.96 3.83
393 23.95 3.74
394 23.94 3.99
395 23.88 3.92
396 23.86 4.02
397 23.85 3.73
398 23.84 3.97
399 23.82 3.97
400 23.82 3.91
401 23.82 3.85
402 23.81 3.96
403 23.79 3.95
404 23.78 3.83
405 23.78 3.72
406 23.78 3.91
407 23.77 3.91
408 23.74 3.90
409 23.73 3.71
410 23.71 3.09
411 23.69 4.00
412 23.68 3.31
413 23.67 3.90
414 23.64 3.83
415 23.64 3.81
416 23.64 3.81
417 23.62 3.70
418 23.61 3.58
419 23.61 3.82
420 23.59 3.08
421 23.57 3.07
422 23.57 3.07
423 23.56 3.93
424 23.54 3.98
425 23.54 3.88
426 23.50 3.29
427 23.48 3.92
428 23.46 3.29
429 23.44 3.91
430 23.43 3.06
431 23.38 3.76
432 23.33 3.86
433 23.32 3.66
434 23.31 3.04
435 23.30 3.79
436 23.26 3.89
437 23.26 3.90
438 23.26 3.74
439 23.25 3.26
440 23.20 3.75
441 23.19 3.25
442 23.18 3.65
443 23.14 3.75
444 23.14 3.02
445 23.13 3.75
446 23.12 3.02
447 23.12 3.02
448 23.11 3.51
449 23.11 3.88
450 23.10 3.83
451 23.10 3.74
452 23.09 3.72
453 23.09 3.24
454 23.08 3.24
455 23.08 3.51
456 23.08 3.51
457 23.07 3.63
458 23.06 3.01
459 23.05 3.74
460 23.03 3.86
461 23.01 3.73
462 22.95 3.86
463 22.93 3.91
464 22.91 3.85
465 22.90 3.49
466 22.88 3.73
467 22.87 3.85
468 22.84 3.71
469 22.82 3.84
470 22.82 3.48
471 22.81 2.98
472 22.76 3.84
473 22.76 3.72
474 22.74 2.97
475 22.73 2.97
476 22.73 3.59
477 22.66 3.71
478 22.65 3.77
479 22.65 3.67
480 22.64 3.58
481 22.64 3.58
482 22.63 3.70
483 22.62 3.82
484 22.60 3.70
485 22.58 3.82
486 22.55 3.67
487 22.54 3.86
488 22.54 3.86
489 22.52 2.94
490 22.51 3.17
491 22.51 3.17
492 22.51 3.67
493 22.51 3.57
494 22.49 3.44
495 22.49 3.67
496 22.48 3.66
497 22.47 3.56
498 22.42 3.85
499 22.42 3.56
500 22.41 3.79
501 22.40 3.16
502 22.40 3.80
503 22.37 3.15
504 22.35 3.15
505 22.34 3.84
506 22.34 3.67
507 22.33 3.54
508 22.31 3.15
509 22.29 3.64
510 22.29 3.64
511 22.26 3.73
512 22.23 3.14
513 22.23 3.72
514 22.23 3.82
515 22.22 3.78
516 22.22 3.78
517 22.20 3.13
518 22.20 3.53
519 22.20 3.13
520 22.19 3.76
521 22.17 3.40
522 22.14 3.64
523 22.13 3.81
524 22.11 3.75
525 22.10 3.76
526 22.07 3.76
527 22.05 3.80
528 22.03 3.59
529 22.01 3.74
530 22.01 3.70
531 22.00 3.61
532 21.98 3.50
533 21.97 3.62
534 21.92 3.68
535 21.89 3.49
536 21.85 3.78
537 21.84 3.73
538 21.80 3.60
539 21.79 3.71
540 21.78 3.48
541 21.76 3.48
542 21.75 3.59
543 21.73 3.59
544 21.70 3.76
545 21.64 3.75
546 21.61 3.56
547 21.58 3.70
548 21.58 3.64
549 21.58 3.64
550 21.55 3.53
551 21.55 3.45
552 21.54 3.45
553 21.52 3.53
554 21.51 3.53
555 21.51 3.67
556 21.47 3.31
557 21.45 3.44
558 21.44 3.68
559 21.42 3.43
560 21.41 3.30
561 21.41 3.68
562 21.39 3.66
563 21.38 3.30
564 21.36 3.62
565 21.33 3.29
566 21.32 3.29
567 21.31 3.42
568 21.29 3.50
569 21.27 3.51
570 21.27 3.51
571 21.24 3.60
572 21.21 3.41
573 21.14 3.52
574 21.13 3.59
575 21.13 3.64
576 21.10 3.26
577 21.09 3.39
578 21.08 3.64
579 21.07 3.68
580 21.07 3.63
581 21.06 3.62
582 21.06 3.58
583 21.06 3.51
584 21.05 3.26
585 21.03 3.39
586 21.03 3.48
587 21.01 3.48
588 20.98 3.57
589 20.98 3.38
590 20.97 3.61
591 20.92 3.37
592 20.92 3.62
593 20.91 3.56
594 20.88 3.56
595 20.84 3.59
596 20.83 3.46
597 20.80 3.60
598 20.75 3.64
599 20.74 3.54
600 20.73 3.54
601 20.70 3.54
602 20.70 3.44
603 20.69 3.59
604 20.67 3.59
605 20.66 3.59
606 20.64 3.57
607 20.64 3.34
608 20.63 3.34
609 20.61 3.41
610 20.60 3.33
611 20.60 3.45
612 20.59 3.43
613 20.58 3.20
614 20.57 3.45
615 20.56 3.43
616 20.56 3.52
617 20.53 3.52
618 20.52 3.33
619 20.52 3.61
620 20.44 3.56
621 20.40 3.50
622 20.40 3.39
623 20.39 3.60
624 20.39 3.60
625 20.35 3.55
626 20.33 3.30
627 20.27 3.49
628 20.26 3.39
629 20.25 3.54
630 20.23 3.58
631 20.20 3.53
632 20.19 3.48
633 20.16 3.52
634 20.16 3.57
635 20.13 3.28
636 20.12 3.57
637 20.02 3.46
638 20.01 3.46
639 19.98 3.26
640 19.98 3.55
641 19.97 3.48
642 19.95 3.50
643 19.92 3.54
644 19.91 3.25
645 19.91 3.33
646 19.90 3.44
647 19.85 3.24
648 19.82 3.48
649 19.82 3.35
650 19.76 3.47
651 19.75 3.46
652 19.73 3.42
653 19.73 3.42
654 19.71 3.45
655 19.69 3.32
656 19.69 3.45
657 19.68 3.42
658 19.67 3.41
659 19.66 3.31
660 19.65 3.41
661 19.64 3.31
662 19.64 3.22
663 19.62 3.33
664 19.59 3.31
665 19.50 3.43
666 19.46 3.39
667 19.44 3.44
668 19.43 3.28
669 19.40 3.38
670 19.35 3.28
671 19.35 3.28
672 19.33 3.37
673 19.32 3.27
674 19.31 3.40
675 19.28 3.18
676 19.24 3.17
677 19.23 3.26
678 19.22 3.41
679 19.16 3.45
680 19.12 3.16
681 19.08 3.39
682 19.05 3.34
683 19.04 3.24
684 19.03 3.34
685 19.03 3.24
686 19.03 3.24
687 18.95 3.33
688 18.94 3.33
689 18.89 3.13
690 18.88 3.37
691 18.87 3.23
692 18.87 3.32
693 18.86 3.12
694 18.84 3.12
695 18.84 3.31
696 18.84 3.12
697 18.83 3.31
698 18.81 3.23
699 18.78 3.40
700 18.75 3.20
701 18.69 3.21
702 18.63 3.10
703 18.63 3.19
704 18.62 3.34
705 18.60 3.38
706 18.60 3.33
707 18.60 3.20
708 18.48 3.27
709 18.43 3.27
710 18.42 3.31
711 18.42 3.07
712 18.39 3.07
713 18.38 3.17
714 18.38 3.31
715 18.35 3.06
716 18.35 3.06
717 18.31 3.15
718 18.30 3.34
719 18.27 3.05
720 18.24 3.14
721 18.22 3.24
722 18.20 3.28
723 18.10 3.27
724 18.09 3.22
725 18.05 3.27
726 18.04 3.26
727 17.99 3.21
728 17.98 3.11
729 17.97 3.26
730 17.92 3.20
731 17.92 3.25
732 17.89 3.25
733 17.85 3.00
734 17.71 3.18
735 17.69 3.18
736 17.67 2.98
737 17.63 3.17
738 17.62 3.21
739 17.55 3.05
740 17.54 3.20
741 17.54 3.20
742 17.50 3.05
743 17.41 3.19
744 17.37 3.03
745 17.27 3.02
746 17.22 3.01
747 17.20 3.16
748 17.13 3.00
749 17.13 3.00
750 17.04 2.99
751 16.95 2.98
752 16.68 3.10
753 15.88 3.00
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 26 mins 50.48 secs ( 1610.48 secs)
Finished: Sun Aug 25 21:59:57 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (12 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.39 Angstroms
-----------------------------
TRANSLATION FUNCTION #1 OF 12
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Set #1: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
This TF set has 87 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 117.8 109.8 11.8 autoMR
2 243.5 67.4 188.0 autoMR
3 59.5 99.1 167.0 autoMR
4 118.4 118.0 8.3 autoMR
5 115.5 107.6 0.7 autoMR
6 132.9 42.4 319.5 autoMR
7 313.0 47.9 323.5 autoMR
8 297.6 104.2 9.1 autoMR
9 49.3 132.9 149.8 autoMR
10 320.5 43.2 316.2 autoMR
11 237.1 63.9 195.9 autoMR
12 131.7 126.3 21.3 autoMR
13 310.5 40.9 324.2 autoMR
14 46.2 44.1 214.8 autoMR
15 244.7 62.5 192.7 autoMR
16 143.0 44.0 311.4 autoMR
17 215.6 52.0 215.8 autoMR
18 211.8 27.6 231.5 autoMR
19 294.1 99.9 3.3 autoMR
20 114.1 102.5 13.1 autoMR
21 224.0 49.8 211.4 autoMR
22 251.0 66.3 185.2 autoMR
23 231.3 58.8 200.0 autoMR
24 205.8 140.8 117.8 autoMR
25 49.6 83.9 179.2 autoMR
26 42.8 135.3 134.3 autoMR
27 131.6 134.3 35.3 autoMR
28 124.3 113.0 3.9 autoMR
29 41.3 136.6 140.1 autoMR
30 39.8 50.9 213.6 autoMR
31 134.7 122.1 30.3 autoMR
32 211.3 146.8 121.0 autoMR
33 242.2 80.3 186.8 autoMR
34 125.1 124.0 10.3 autoMR
35 128.0 39.0 328.7 autoMR
36 123.9 95.8 356.8 autoMR
37 68.5 99.8 169.0 autoMR
38 232.5 134.3 153.4 autoMR
39 130.4 129.9 29.0 autoMR
40 137.2 130.0 28.8 autoMR
41 229.4 138.4 145.8 autoMR
42 123.6 129.8 29.3 autoMR
43 28.5 49.2 224.7 autoMR
44 212.8 39.0 220.0 autoMR
45 118.9 120.9 17.7 autoMR
46 326.6 147.9 55.6 autoMR
47 36.8 34.8 227.6 autoMR
48 301.2 80.0 346.2 autoMR
49 127.4 51.0 334.2 autoMR
50 319.8 147.1 41.2 autoMR
51 247.5 55.6 192.6 autoMR
52 36.2 25.1 227.6 autoMR
53 220.6 137.4 143.0 autoMR
54 153.0 44.5 303.1 autoMR
55 230.6 126.9 152.1 autoMR
56 310.5 52.3 330.7 autoMR
57 303.1 87.0 344.6 autoMR
58 57.1 46.6 204.4 autoMR
59 297.2 72.8 347.8 autoMR
60 330.5 44.4 307.9 autoMR
61 29.6 140.5 126.0 autoMR
62 324.0 141.7 51.0 autoMR
63 204.8 140.5 124.0 autoMR
64 210.4 49.9 226.1 autoMR
65 299.3 75.2 341.0 autoMR
66 256.6 70.3 178.4 autoMR
67 148.6 50.5 308.3 autoMR
68 16.2 149.5 96.5 autoMR
69 338.8 148.9 68.8 autoMR
70 39.9 138.4 145.8 autoMR
71 167.7 37.3 275.1 autoMR
72 68.2 103.0 159.3 autoMR
73 14.2 146.3 101.0 autoMR
74 134.6 55.6 317.9 autoMR
75 293.4 60.7 344.5 autoMR
76 307.0 63.8 155.9 autoMR
77 136.7 135.6 214.6 autoMR
78 230.8 136.6 140.1 autoMR
79 227.8 115.8 158.3 autoMR
80 58.2 126.9 169.0 autoMR
81 145.8 134.1 35.7 autoMR
82 20.7 27.4 247.0 autoMR
83 304.5 69.6 153.5 autoMR
84 118.2 35.2 335.9 autoMR
85 21.8 42.9 241.7 autoMR
86 224.0 141.2 131.8 autoMR
87 308.3 64.2 334.6 autoMR
SET #1 of 12 TRIAL #1 of 87
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.1588
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 24.7472 (10.29)
Highest Score (Z-score): 70.7754 (4.47)
Lowest Score (Z-score): -15.2707 (-3.89)
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 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 0.284 0.998 0.504 71.5495 4.55
2 0.287 0.998 0.503 71.3864 4.53
3 0.531 0.503 0.009 70.8501 4.48
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.549503
2 71.386402
3 70.850123
4 70.745636
5 68.985109
6 68.875505
7 68.770777
8 65.956726
9 64.674065
10 64.625138
11 64.116522
12 63.869866
13 63.869183
14 63.281882
15 62.990167
16 62.485754
17 62.197619
18 61.915530
19 61.430058
20 61.217879
21 61.098722
22 60.370510
23 60.099574
24 60.083107
25 59.502521
26 58.846136
27 58.818635
28 58.734572
29 58.660614
30 58.328193
31 58.169712
32 57.974847
33 57.945323
34 57.776228
35 57.721888
36 57.631464
37 57.182386
38 57.085272
39 57.066283
40 56.630681
41 56.603262
42 56.421704
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #1 of 87
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.860 0.519 0.503 +33.90 4.01 0 1 65.96/ 65.96
2 7 0.778 0.153 0.806 +32.32 4.28 12 1 68.77/ 68.77
3 1 0.284 0.998 0.504 +30.74 4.55 10 2 71.55/ 71.55
#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 $$
1 33.899665 1
2 32.318066 1
3 30.739897 2
$$
SET #1 of 12 TRIAL #2 of 87
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.0848
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.7458 (10.46)
Highest Score (Z-score): 69.0636 (4.43)
Lowest Score (Z-score): -25.9251 (-4.65)
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 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 0.192 0.535 0.005 69.8453 4.50
2 0.935 0.007 0.510 68.5493 4.38
3 0.409 0.506 0.009 67.8626 4.31
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.845289
2 68.549329
3 67.862564
4 66.223632
5 64.312240
6 63.955914
7 63.728741
8 63.190237
9 63.138438
10 62.876967
11 61.087565
12 60.493076
13 59.955034
14 59.528039
15 59.505896
16 59.355317
17 58.914107
18 57.851023
19 57.549362
20 57.439914
21 57.297159
22 57.175051
23 57.020556
24 56.967210
25 56.938629
26 56.894602
27 56.784040
28 56.624383
29 56.512247
30 56.491071
31 56.239008
32 55.774376
33 55.388427
34 55.338377
35 55.329391
36 55.304001
37 54.905727
38 54.793994
39 54.715151
40 54.687279
41 54.643963
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #2 of 87
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.192 0.535 0.005 +36.05 4.50 0 1 69.85/ 69.85
2 2 0.935 0.007 0.510 +31.72 4.38 14 2 68.55/ 68.55
3 3 0.409 0.506 0.009 +30.76 4.31 5 1 67.86/ 67.86
#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 $$
1 36.045486 1
2 31.719564 2
3 30.758478 1
$$
SET #1 of 12 TRIAL #3 of 87
---------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1657
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.9912 (10.44)
Highest Score (Z-score): 63.7078 (4.19)
Lowest Score (Z-score): -19.2709 (-3.76)
Finding symmetry equivalents...
Done
743 unique interpolated peaks in FTF
Storing points...
Done
743 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.533 0.707 0.126 63.7462 4.19
2 0.534 0.899 0.780 62.7385 4.09
3 0.536 0.905 0.778 62.6860 4.09
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.746237
2 62.738505
3 62.686025
4 62.331437
5 58.963759
6 58.416652
7 58.370852
8 58.341896
9 58.040309
10 57.788959
11 57.689045
12 56.496048
13 56.359171
14 56.352664
15 56.218658
16 56.177901
17 55.859579
18 55.821826
19 55.589139
20 55.496321
21 55.433024
22 55.303270
23 55.152013
24 54.801159
25 54.626831
26 54.057512
27 53.896536
28 53.825879
29 53.648760
30 53.396453
31 53.339362
32 53.227066
33 53.030187
34 52.958589
35 52.937448
36 52.842012
37 52.825642
38 52.805521
39 52.772583
40 52.758645
41 52.686180
42 52.301399
43 52.198025
44 52.117593
45 52.001519
46 51.942966
47 51.732748
48 51.521086
49 51.426568
50 51.401938
51 51.264136
52 51.235510
53 50.995531
54 50.969213
55 50.881919
56 50.695867
57 50.208647
58 50.011688
59 49.977912
60 49.862550
61 49.856621
62 49.802210
63 49.745411
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #3 of 87
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.533 0.707 0.126 +26.39 4.19 0 1 63.75/ 63.75
2 7 0.475 0.344 0.935 +26.11 3.68 8 1 58.37/ 58.37
3 4 0.540 0.911 0.777 +26.02 4.05 11 3 62.33/ 62.74
#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 $$
1 26.389786 1
2 26.112121 1
3 26.015631 3
$$
SET #1 of 12 TRIAL #4 of 87
---------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.3126
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 25.2659 (9.96)
Highest Score (Z-score): 70.2214 (4.51)
Lowest Score (Z-score): -15.5448 (-4.10)
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 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 0.538 0.493 0.002 70.4669 4.54
2 0.829 0.509 0.490 70.2988 4.52
3 0.539 0.494 0.003 70.2307 4.52
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.466924
2 70.298758
3 70.230729
4 69.762160
5 69.629522
6 69.381858
7 69.360523
8 65.995660
9 65.258953
10 64.802079
11 64.715980
12 62.785150
13 62.584677
14 62.342831
15 61.624623
16 61.583910
17 61.513745
18 61.182168
19 60.378216
20 60.286723
21 60.259340
22 59.080056
23 58.950663
24 58.720236
25 58.671863
26 58.591036
27 58.160907
28 57.952386
29 57.937393
30 57.894031
31 57.711496
32 57.497818
33 57.373713
34 57.286321
35 56.974153
36 56.903232
37 56.902078
38 56.750075
39 56.691315
40 56.553067
41 56.420421
42 56.225518
43 56.080994
44 56.049964
45 55.990098
46 55.908093
47 55.898010
48 55.800303
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #4 of 87
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.538 0.493 0.002 +32.14 4.54 0 2 70.47/ 70.47
2 2 0.829 0.509 0.490 +32.13 4.52 14 1 70.30/ 70.30
3 7 0.051 0.517 0.993 +32.07 4.43 10 2 69.36/ 69.38
#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 $$
1 32.135074 2
2 32.130207 1
3 32.066000 2
$$
SET #1 of 12 TRIAL #5 of 87
---------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.7095
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.022 (10.37)
Highest Score (Z-score): 70.3669 (4.66)
Lowest Score (Z-score): -16.0239 (-3.67)
Finding symmetry equivalents...
Done
701 unique interpolated peaks in FTF
Storing points...
Done
701 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.549 0.500 0.993 71.0465 4.73
2 0.338 0.515 0.999 63.8318 4.03
3 0.340 0.516 0.998 63.5069 4.00
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.046546
2 63.831801
3 63.506855
4 63.369691
5 61.272038
6 61.271454
7 61.019416
8 60.383553
9 60.056327
10 59.994228
11 59.984663
12 59.320603
13 59.232846
14 59.196461
15 59.174993
16 58.972968
17 58.851814
18 57.552808
19 57.548362
20 57.487634
21 57.372464
22 57.292339
23 57.249357
24 56.422707
25 56.417955
26 56.345779
27 56.239211
28 56.207666
29 56.147875
30 56.085096
31 56.035437
32 55.533349
33 55.511783
34 55.465788
35 55.432624
36 55.315492
37 55.142425
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #5 of 87
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.549 0.500 0.993 +32.06 4.73 0 1 71.05/ 71.05
2 2 0.338 0.515 0.999 +30.15 4.03 5 2 63.83/ 63.83
3 4 0.391 0.505 0.504 +26.16 3.99 13 1 63.37/ 63.37
#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 $$
1 32.056024 1
2 30.149624 2
3 26.157676 1
$$
SET #1 of 12 TRIAL #6 of 87
---------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6367 (10.25)
Highest Score (Z-score): 67.9492 (4.52)
Lowest Score (Z-score): -16.344 (-3.70)
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 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 0.131 0.537 0.991 69.2008 4.64
2 0.130 0.535 0.991 68.8252 4.60
3 0.625 0.033 0.498 66.9752 4.42
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.200806
2 68.825215
3 66.975246
4 66.387818
5 63.018041
6 61.351476
7 60.811958
8 60.560208
9 60.135367
10 59.873373
11 59.655508
12 59.600164
13 59.508032
14 59.383073
15 57.972508
16 57.878393
17 57.760478
18 57.604071
19 56.684558
20 56.509381
21 56.352821
22 56.186380
23 56.155625
24 56.103178
25 56.081635
26 55.951159
27 55.933829
28 55.851752
29 55.818720
30 55.776925
31 55.668967
32 55.370086
33 55.214099
34 54.060882
35 54.036690
36 54.006735
37 53.856460
38 53.841360
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #6 of 87
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.131 0.537 0.991 +34.36 4.64 0 2 69.20/ 69.20
2 4 0.622 0.030 0.498 +31.66 4.36 14 2 66.39/ 66.98
3 9 0.348 0.504 0.003 +27.98 3.75 5 2 60.14/ 60.14
#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 $$
1 34.357924 2
2 31.662750 2
3 27.975866 2
$$
SET #1 of 12 TRIAL #7 of 87
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 89.0963
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 23.1099 (10.48)
Highest Score (Z-score): 70.0484 (4.48)
Lowest Score (Z-score): -19.0699 (-4.03)
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 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 0.623 0.004 0.486 71.1077 4.58
2 0.111 0.507 0.507 66.1686 4.11
3 0.388 0.004 0.487 64.0927 3.91
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.107685
2 66.168605
3 64.092715
4 63.780380
5 63.408589
6 62.992082
7 62.951998
8 62.601605
9 62.584078
10 62.299534
11 61.965808
12 61.406104
13 61.143638
14 60.405752
15 60.327581
16 59.921198
17 59.617107
18 59.611594
19 59.365494
20 59.185669
21 58.953234
22 58.753608
23 58.654608
24 58.634195
25 58.621274
26 58.564114
27 58.496582
28 58.358497
29 57.845522
30 57.673140
31 57.567880
32 57.382708
33 57.156723
34 57.151669
35 56.990716
36 56.980776
37 56.502918
38 56.386210
39 56.239343
40 56.084647
41 55.972406
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #7 of 87
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.623 0.004 0.486 +30.23 4.58 0 1 71.11/ 71.11
2 7 0.653 0.487 0.499 +25.14 3.80 10 2 62.95/ 62.99
3 5 0.398 0.012 0.489 +25.11 3.85 5 3 63.41/ 64.09
#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 $$
1 30.234157 1
2 25.143247 2
3 25.113543 3
$$
SET #1 of 12 TRIAL #8 of 87
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8077 (10.67)
Highest Score (Z-score): 67.8859 (4.60)
Lowest Score (Z-score): -20.1738 (-3.65)
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 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 0.707 0.736 0.146 68.4167 4.65
2 0.708 0.735 0.145 68.3802 4.65
3 0.154 0.541 0.985 66.3738 4.46
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.416687
2 68.380157
3 66.373761
4 66.152029
5 64.007388
6 63.283698
7 63.149096
8 60.983140
9 60.695687
10 59.318089
11 59.093055
12 58.724305
13 58.393462
14 58.146255
15 57.323373
16 57.273804
17 57.239883
18 57.203700
19 56.696293
20 56.080662
21 55.998256
22 55.908003
23 54.228241
24 54.223793
25 54.194999
26 54.147091
27 54.145424
28 54.121202
29 54.007038
30 53.991621
31 53.824009
32 53.709149
33 53.061415
34 53.023768
35 52.704416
36 52.559233
37 52.471676
38 52.437720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #8 of 87
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.154 0.541 0.985 +31.68 4.46 0 2 66.37/ 66.37
2 2 0.708 0.735 0.145 +29.50 4.65 10 2 68.38/ 68.42
3 5 0.059 0.224 0.671 +27.03 4.24 9 1 64.01/ 64.01
#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 $$
1 31.680776 2
2 29.501539 2
3 27.032150 1
$$
SET #1 of 12 TRIAL #9 of 87
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.9114
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.9392 (10.10)
Highest Score (Z-score): 65.4855 (4.21)
Lowest Score (Z-score): -24.4397 (-4.69)
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 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 0.186 0.527 0.001 66.3731 4.30
2 0.188 0.528 0.002 65.9828 4.26
3 0.799 0.489 0.005 65.4538 4.21
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.373075
2 65.982801
3 65.453788
4 62.244633
5 61.358020
6 61.239810
7 61.178014
8 60.433032
9 60.262634
10 59.346756
11 58.492564
12 57.963918
13 57.802697
14 57.672863
15 57.404763
16 57.124903
17 55.833066
18 55.605283
19 55.472076
20 55.140739
21 55.129056
22 55.122298
23 55.034268
24 55.003152
25 54.968282
26 54.914574
27 54.809028
28 54.590862
29 54.496536
30 54.363098
31 54.322930
32 54.166079
33 54.144687
34 54.024412
35 54.007716
36 53.988013
37 53.908617
38 53.570776
39 53.093357
40 53.077133
41 53.031571
42 52.779797
43 52.618231
44 52.553602
45 52.543901
46 52.525687
47 52.500941
48 52.360461
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #9 of 87
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 0.186 0.527 0.001 +28.29 4.30 0 2 66.37/ 66.37
2 3 0.799 0.489 0.005 +28.06 4.21 8 1 65.45/ 65.45
3 7 0.664 0.745 0.540 +26.21 3.79 15 1 61.18/ 61.18
#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 $$
1 28.288509 2
2 28.057010 1
3 26.205042 1
$$
SET #1 of 12 TRIAL #10 of 87
----------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.5713 (10.69)
Highest Score (Z-score): 70.2033 (4.55)
Lowest Score (Z-score): -23.769 (-4.24)
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 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 0.102 0.505 0.514 71.0984 4.63
2 0.103 0.506 0.515 71.0972 4.63
3 0.581 0.026 0.002 65.2516 4.09
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.098403
2 71.097187
3 65.251593
4 63.932188
5 63.724218
6 63.684756
7 62.944998
8 62.916463
9 62.211779
10 62.183101
11 61.032545
12 60.513149
13 60.219247
14 59.102059
15 58.591304
16 58.358633
17 58.239751
18 57.923198
19 57.800752
20 57.716439
21 57.336422
22 57.262161
23 56.954242
24 56.885361
25 56.815518
26 56.718406
27 56.421407
28 56.386742
29 56.310646
30 56.272383
31 56.252022
32 56.238795
33 56.082166
34 56.017473
35 55.850040
36 55.810671
37 55.461174
38 55.215917
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #10 of 87
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.103 0.506 0.515 +27.88 4.63 0 2 71.10/ 71.10
2 5 0.638 0.005 0.487 +24.67 3.94 10 1 63.72/ 63.72
3 12 0.416 0.083 0.407 +21.75 3.64 12 3 60.51/ 61.03
#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 $$
1 27.883023 2
2 24.674122 1
3 21.748008 3
$$
SET #1 of 12 TRIAL #11 of 87
----------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.8458
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0687 (10.63)
Highest Score (Z-score): 75.6285 (5.32)
Lowest Score (Z-score): -23.717 (-4.03)
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 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 0.406 0.520 0.007 77.0071 5.45
2 0.901 0.517 0.997 70.4180 4.83
3 0.906 0.522 0.999 70.3429 4.83
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.007091
2 70.418007
3 70.342948
4 69.343049
5 60.305003
6 60.224480
7 59.909669
8 59.397965
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #11 of 87
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.406 0.520 0.007 +36.92 5.45 0 1 77.01/ 77.01
2 4 0.198 0.538 0.998 +32.86 4.73 5 1 69.34/ 69.34
3 3 0.906 0.522 0.999 +29.79 4.83 10 2 70.34/ 70.42
#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 $$
1 36.916918 1
2 32.856730 1
3 29.793936 2
$$
SET #1 of 12 TRIAL #12 of 87
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6781
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6688 (10.09)
Highest Score (Z-score): 76.088 (5.39)
Lowest Score (Z-score): -15.8116 (-3.71)
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 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 0.045 0.515 0.989 77.5922 5.54
2 0.281 0.988 0.497 69.1934 4.71
3 0.281 0.989 0.497 69.1728 4.71
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.592233
2 69.193395
3 69.172802
4 64.038221
5 63.905149
6 60.134472
7 59.903541
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #12 of 87
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.045 0.515 0.989 +41.25 5.54 0 1 77.59/ 77.59
2 3 0.281 0.989 0.497 +34.08 4.71 14 2 69.17/ 69.19
3 5 0.951 0.038 0.011 +25.85 4.19 9 2 63.91/ 64.04
#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 $$
1 41.247247 1
2 34.075271 2
3 25.845409 2
$$
SET #1 of 12 TRIAL #13 of 87
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.3307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.3463 (10.60)
Highest Score (Z-score): 65.095 (4.22)
Lowest Score (Z-score): -21.1304 (-3.91)
Finding symmetry equivalents...
Done
685 unique interpolated peaks in FTF
Storing points...
Done
685 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.618 0.010 0.493 65.5116 4.26
2 0.628 0.009 0.489 65.0299 4.22
3 0.113 0.505 0.518 64.7609 4.19
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.511635
2 65.029937
3 64.760919
4 60.557845
5 59.975469
6 59.873631
7 59.698728
8 59.040353
9 59.008468
10 58.412998
11 58.245715
12 58.070096
13 57.720468
14 57.471394
15 57.346709
16 57.213846
17 56.977945
18 56.830874
19 55.921363
20 55.807225
21 55.590473
22 55.551245
23 55.404191
24 55.230768
25 55.139227
26 55.024572
27 54.995496
28 54.796217
29 54.767846
30 54.763272
31 54.724851
32 54.680871
33 54.675299
34 54.627066
35 54.524333
36 54.394748
37 54.272100
38 53.784002
39 53.759906
40 53.755469
41 53.724558
42 53.579343
43 53.547539
44 53.201077
45 53.002803
46 53.000468
47 52.985102
48 52.804112
49 52.635279
50 52.192363
51 52.140649
52 52.095701
53 52.035394
54 51.957708
55 51.845695
56 51.807676
57 51.781294
58 51.729887
59 51.480471
60 51.457176
61 51.424857
62 51.368200
63 51.010407
64 50.900466
65 50.870492
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #13 of 87
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.628 0.009 0.489 +23.75 4.22 0 2 65.03/ 65.51
2 3 0.113 0.505 0.518 +22.69 4.19 10 1 64.76/ 64.76
3 4 0.371 0.858 0.695 +22.00 3.79 8 1 60.56/ 60.56
#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 $$
1 23.747617 2
2 22.693502 1
3 21.995662 1
$$
SET #1 of 12 TRIAL #14 of 87
----------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3799
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.4899 (9.84)
Highest Score (Z-score): 63.7806 (4.20)
Lowest Score (Z-score): -14.1693 (-3.73)
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 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 0.229 0.505 0.005 64.6237 4.28
2 0.233 0.509 0.007 64.5370 4.27
3 0.878 0.503 0.993 61.8453 4.00
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.623717
2 64.536970
3 61.845270
4 61.468365
5 58.240420
6 58.069159
7 57.475059
8 57.320691
9 57.026565
10 57.010354
11 56.896867
12 56.837496
13 56.767586
14 56.626752
15 56.599739
16 56.038192
17 55.755075
18 55.751557
19 55.354908
20 55.319091
21 55.177881
22 54.773805
23 54.635385
24 54.595239
25 54.493687
26 54.424651
27 54.407332
28 54.378792
29 54.332505
30 54.242517
31 54.113116
32 53.880807
33 53.789960
34 53.652899
35 53.221313
36 52.397810
37 51.976626
38 51.803057
39 51.749081
40 51.714648
41 51.558595
42 51.410537
43 51.399025
44 51.270280
45 51.224674
46 51.076855
47 50.936727
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #14 of 87
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.233 0.509 0.007 +26.13 4.27 0 2 64.54/ 64.62
2 4 0.882 0.505 0.994 +25.48 3.96 7 2 61.47/ 61.85
3 7 0.812 0.794 0.922 +24.47 3.56 11 2 57.48/ 57.48
#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 $$
1 26.131956 2
2 25.484079 2
3 24.472036 2
$$
SET #1 of 12 TRIAL #15 of 87
----------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.8954
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5567 (10.63)
Highest Score (Z-score): 62.0106 (4.18)
Lowest Score (Z-score): -25.3771 (-4.04)
Finding symmetry equivalents...
Done
765 unique interpolated peaks in FTF
Storing points...
Done
765 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.101 0.044 0.017 62.5970 4.24
2 0.103 0.045 0.017 62.4359 4.22
3 0.127 0.048 0.035 62.2315 4.20
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.597042
2 62.435912
3 62.231516
4 62.178385
5 61.930502
6 61.545470
7 59.977836
8 59.917347
9 58.820860
10 58.566056
11 58.514426
12 57.970806
13 56.138047
14 55.625626
15 55.372562
16 54.496407
17 54.298490
18 52.993653
19 52.880404
20 51.910800
21 51.776851
22 51.650913
23 51.631904
24 51.505051
25 51.387283
26 51.183767
27 51.169701
28 51.023857
29 50.836716
30 50.707156
31 50.577639
32 49.926239
33 49.887805
34 49.800751
35 49.485904
36 49.280012
37 48.847617
38 48.846841
39 48.845783
40 48.838665
41 48.777285
42 48.739288
43 48.655183
44 48.539086
45 48.534007
46 48.403959
47 48.342130
48 48.052063
49 48.028655
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #15 of 87
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.138 0.049 0.042 +27.75 4.14 0 4 61.55/ 62.60
2 5 0.195 0.525 0.004 +26.37 4.18 10 2 61.93/ 62.18
3 10 0.919 0.007 0.502 +22.52 3.86 14 2 58.57/ 58.57
#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 $$
1 27.750943 4
2 26.370085 2
3 22.518921 2
$$
SET #1 of 12 TRIAL #16 of 87
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3994
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3789 (10.27)
Highest Score (Z-score): 73.7359 (5.29)
Lowest Score (Z-score): -22.5738 (-4.09)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.119 0.533 0.991 75.3363 5.45
2 0.117 0.532 0.990 75.0897 5.43
3 0.623 0.038 0.502 62.5041 4.20
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.336279
2 75.089684
3 62.504075
4 59.659182
5 59.223968
6 57.618632
7 57.389154
8 57.366218
9 57.306392
10 57.211568
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #16 of 87
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.117 0.532 0.990 +40.94 5.43 0 2 75.09/ 75.34
2 3 0.623 0.038 0.502 +27.48 4.20 14 1 62.50/ 62.50
3 5 0.334 0.503 0.990 +25.49 3.88 5 2 59.22/ 59.66
#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 $$
1 40.944213 2
2 27.484383 1
3 25.493137 2
$$
SET #1 of 12 TRIAL #17 of 87
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.863
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8924 (10.55)
Highest Score (Z-score): 75.4942 (5.36)
Lowest Score (Z-score): -24.3263 (-4.10)
Finding symmetry equivalents...
Done
787 unique interpolated peaks in FTF
Storing points...
Done
787 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.409 0.524 0.016 76.8266 5.49
2 0.406 0.522 0.015 76.5044 5.46
3 0.902 0.524 0.981 66.4079 4.50
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.826609
2 76.504354
3 66.407859
4 66.279509
5 64.474092
6 64.451984
7 64.216674
8 63.982907
9 61.231480
10 60.707301
11 58.342457
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #17 of 87
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.409 0.524 0.016 +42.18 5.49 0 2 76.83/ 76.83
2 4 0.898 0.521 0.981 +30.14 4.49 10 2 66.28/ 66.41
3 6 0.207 0.186 0.130 +28.51 4.32 8 2 64.45/ 64.45
#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 $$
1 42.175894 2
2 30.135131 2
3 28.505283 2
$$
SET #1 of 12 TRIAL #18 of 87
----------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.8335 (10.37)
Highest Score (Z-score): 62.1089 (3.98)
Lowest Score (Z-score): -20.0775 (-3.94)
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 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 0.394 0.736 0.530 62.7171 4.04
2 0.911 0.529 0.984 62.2054 3.99
3 0.915 0.532 0.985 62.0130 3.97
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.717062
2 62.205425
3 62.012970
4 60.765521
5 60.470009
6 59.924054
7 59.605676
8 59.472156
9 59.393703
10 58.172563
11 57.916107
12 57.829756
13 57.671388
14 57.519872
15 57.486813
16 57.349532
17 56.737625
18 56.591417
19 56.256333
20 56.191696
21 55.724183
22 55.530835
23 55.511273
24 55.348122
25 55.152230
26 54.976577
27 54.878098
28 54.830654
29 54.783765
30 54.621440
31 54.568108
32 54.529421
33 54.364971
34 54.226482
35 53.958764
36 53.692404
37 53.608816
38 53.591563
39 53.379948
40 53.364535
41 53.354113
42 53.321776
43 53.255689
44 53.255376
45 53.228609
46 52.902636
47 52.814487
48 52.735911
49 52.605552
50 52.592867
51 52.550338
52 52.513254
53 52.418895
54 52.084910
55 51.978060
56 51.796302
57 51.694072
58 51.674047
59 51.655614
60 51.634362
61 51.555886
62 51.467084
63 51.261931
64 50.965202
65 50.755437
66 50.732605
67 50.684870
68 50.638776
69 50.558194
70 50.451607
71 50.447407
72 50.359250
73 50.346598
74 50.297116
75 50.278214
76 50.219951
77 50.185692
78 50.173133
79 50.155316
80 50.132155
81 50.057691
82 50.045980
83 49.934468
84 49.827483
85 49.745046
86 49.735678
87 49.637656
88 49.633791
89 49.590989
90 49.486476
91 49.296049
92 49.178676
93 49.177053
94 49.115289
95 49.106148
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #18 of 87
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.394 0.736 0.530 +28.71 4.04 0 1 62.72/ 62.72
2 6 0.075 0.298 0.066 +23.17 3.77 13 2 59.92/ 59.92
3 2 0.911 0.529 0.984 +22.67 3.99 16 3 62.21/ 62.21
#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 $$
1 28.712469 1
2 23.170615 2
3 22.669266 3
$$
SET #1 of 12 TRIAL #19 of 87
----------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9001 (10.60)
Highest Score (Z-score): 59.498 (4.02)
Lowest Score (Z-score): -25.2417 (-3.98)
Finding symmetry equivalents...
Done
750 unique interpolated peaks in FTF
Storing points...
Done
750 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.708 0.739 0.150 60.3086 4.10
2 0.707 0.737 0.149 60.2809 4.09
3 0.607 0.489 0.021 59.1970 3.99
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.308551
2 60.280859
3 59.197050
4 59.121790
5 58.810446
6 58.767622
7 58.401757
8 56.512319
9 56.510766
10 56.498632
11 56.455862
12 56.175551
13 55.897913
14 55.746337
15 55.712248
16 55.651154
17 55.420057
18 55.400981
19 55.322553
20 54.627847
21 54.588047
22 54.549270
23 54.505244
24 53.392043
25 53.131894
26 53.112928
27 51.469784
28 51.443142
29 51.242638
30 51.172807
31 51.055232
32 50.905929
33 50.889561
34 50.838981
35 50.835036
36 50.435131
37 49.822227
38 49.685225
39 49.680436
40 49.625948
41 49.567178
42 49.213671
43 49.073697
44 49.015174
45 48.856116
46 48.807843
47 48.781990
48 48.765719
49 48.130984
50 48.100626
51 48.068235
52 48.021654
53 47.951134
54 47.877159
55 47.657992
56 47.497529
57 47.173035
58 47.121672
59 47.060975
60 46.930302
61 46.879594
62 46.852527
63 46.839271
64 46.698194
65 46.673189
66 46.468128
67 46.462040
68 46.394285
69 46.338028
70 46.312309
71 46.304034
72 46.206997
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #19 of 87
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.957 0.017 0.499 +24.35 3.92 0 1 58.40/ 58.40
2 4 0.154 0.540 0.979 +23.75 3.98 14 2 59.12/ 59.12
3 17 0.614 0.956 0.456 +21.75 3.63 7 2 55.42/ 55.42
#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 $$
1 24.345175 1
2 23.747692 2
3 21.754551 2
$$
SET #1 of 12 TRIAL #20 of 87
----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.114
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9077 (10.48)
Highest Score (Z-score): 61.3343 (4.24)
Lowest Score (Z-score): -23.2228 (-3.83)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.012 0.485 0.986 61.5884 4.26
2 0.010 0.482 0.984 61.4764 4.25
3 0.810 0.185 0.832 58.1727 3.94
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.588406
2 61.476396
3 58.172673
4 57.932152
5 57.541225
6 56.084686
7 56.050717
8 55.942534
9 54.822841
10 54.737442
11 54.513468
12 54.481620
13 54.407225
14 54.044086
15 53.198859
16 53.181439
17 53.032350
18 52.770978
19 52.047783
20 51.054701
21 50.787555
22 50.548570
23 50.545676
24 50.505278
25 50.425181
26 50.399605
27 50.050250
28 49.996958
29 49.799405
30 49.792138
31 49.699209
32 49.276010
33 49.228119
34 48.705655
35 48.686084
36 48.655407
37 48.624130
38 48.526302
39 48.472315
40 48.324556
41 48.090483
42 48.057692
43 48.010696
44 48.000440
45 47.892885
46 47.652671
47 47.598445
48 47.582424
49 47.478596
50 47.450995
51 47.390231
52 47.173505
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #20 of 87
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.010 0.482 0.984 +24.76 4.25 0 3 61.48/ 61.59
2 3 0.810 0.185 0.832 +23.87 3.94 6 4 58.17/ 58.17
3 13 0.866 0.532 0.507 +23.69 3.58 13 2 54.41/ 54.51
#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 $$
1 24.759608 3
2 23.869343 4
3 23.688379 2
$$
SET #1 of 12 TRIAL #21 of 87
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.5136
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0079 (10.74)
Highest Score (Z-score): 74.7082 (5.37)
Lowest Score (Z-score): -24.9633 (-3.91)
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 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 0.895 0.518 0.986 75.8840 5.48
2 0.413 0.522 0.017 74.6044 5.36
3 0.207 0.177 0.125 67.6239 4.71
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.883961
2 74.604422
3 67.623933
4 67.506388
5 63.865651
6 57.460838
7 57.310197
8 57.130976
9 56.759429
10 56.751577
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #21 of 87
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.413 0.522 0.017 +37.05 5.36 0 1 74.60/ 74.60
2 1 0.895 0.518 0.986 +36.10 5.48 10 1 75.88/ 75.88
3 3 0.207 0.177 0.125 +31.02 4.71 8 3 67.62/ 67.62
#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 $$
1 37.054171 1
2 36.100971 1
3 31.015604 3
$$
SET #1 of 12 TRIAL #22 of 87
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.9295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.2246 (10.42)
Highest Score (Z-score): 58.7668 (3.99)
Lowest Score (Z-score): -32.0237 (-4.73)
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 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 0.114 0.050 0.030 59.0900 4.02
2 0.110 0.049 0.028 58.7889 3.99
3 0.137 0.045 0.044 58.1089 3.92
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.090020
2 58.788867
3 58.108900
4 57.642663
5 56.526800
6 55.836824
7 53.706035
8 52.474483
9 51.664816
10 51.399086
11 51.397292
12 50.778343
13 50.770535
14 50.719988
15 50.519053
16 50.363217
17 50.314177
18 50.301585
19 50.186115
20 50.140557
21 50.017934
22 49.932160
23 49.869219
24 49.558956
25 49.556867
26 49.458902
27 49.454295
28 49.440314
29 49.417299
30 49.199527
31 48.675546
32 48.611674
33 48.305779
34 48.281164
35 48.224424
36 48.065756
37 48.053791
38 47.992413
39 47.862196
40 47.751609
41 47.709813
42 47.325314
43 46.928067
44 46.741546
45 46.725174
46 46.622396
47 46.613035
48 46.605579
49 46.573227
50 46.431602
51 46.382823
52 46.245291
53 46.135105
54 46.023934
55 45.946277
56 45.842818
57 45.821233
58 45.819551
59 45.740466
60 45.705329
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #22 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.919 0.003 0.511 +23.72 3.88 0 1 57.64/ 57.64
2 1 0.114 0.050 0.030 +23.50 4.02 14 4 59.09/ 59.09
3 6 0.557 0.101 0.879 +18.88 3.71 13 1 55.84/ 55.84
#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 $$
1 23.720037 1
2 23.503579 4
3 18.878499 1
$$
SET #1 of 12 TRIAL #23 of 87
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.616
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8368 (10.70)
Highest Score (Z-score): 75.8571 (5.51)
Lowest Score (Z-score): -24.8684 (-3.90)
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 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 0.412 0.525 0.008 76.6498 5.59
2 0.414 0.527 0.009 76.4360 5.57
3 0.900 0.520 0.994 72.3555 5.19
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.649807
2 76.435973
3 72.355514
4 59.008550
5 57.555184
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #23 of 87
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.414 0.527 0.009 +37.07 5.57 0 2 76.44/ 76.65
2 3 0.900 0.520 0.994 +31.38 5.19 10 1 72.36/ 72.36
3 5 0.188 0.556 0.986 +22.49 3.80 5 1 57.56/ 57.56
#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 $$
1 37.071119 2
2 31.379640 1
3 22.490396 1
$$
SET #1 of 12 TRIAL #24 of 87
----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0142 (10.33)
Highest Score (Z-score): 84.6313 (6.35)
Lowest Score (Z-score): -23.7952 (-4.14)
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 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 0.484 0.505 0.011 84.9296 6.38
2 0.497 0.988 0.489 64.9027 4.44
3 0.479 0.008 0.026 64.8389 4.44
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 84.929622
2 64.902657
3 64.838911
4 64.782559
5 64.652333
6 63.834847
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #24 of 87
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.484 0.505 0.011 +44.37 6.38 0 1 84.93/ 84.93
2 3 0.479 0.008 0.026 +28.63 4.44 10 1 64.84/ 64.84
3 2 0.497 0.988 0.489 +28.10 4.44 14 4 64.90/ 64.90
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 44.368193 1
2 28.627921 1
3 28.102362 4
$$
SET #1 of 12 TRIAL #25 of 87
----------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3004 (10.45)
Highest Score (Z-score): 67.5633 (4.62)
Lowest Score (Z-score): -29.1413 (-4.63)
Finding symmetry equivalents...
Done
753 unique interpolated peaks in FTF
Storing points...
Done
753 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.078 0.056 0.467 68.5465 4.71
2 0.799 0.884 0.809 64.4519 4.32
3 0.486 0.961 0.504 62.7778 4.16
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.546527
2 64.451888
3 62.777843
4 62.704405
5 61.234124
6 59.572173
7 59.247163
8 58.803992
9 58.412048
10 58.387605
11 58.359799
12 57.728625
13 56.589729
14 56.438669
15 54.756337
16 54.172727
17 53.797614
18 53.789332
19 53.436626
20 53.306937
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #25 of 87
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.078 0.056 0.467 +32.46 4.71 0 1 68.55/ 68.55
2 2 0.799 0.884 0.809 +24.43 4.32 12 1 64.45/ 64.45
3 5 0.518 0.480 0.024 +22.41 4.01 14 1 61.23/ 61.23
#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 $$
1 32.461545 1
2 24.430941 1
3 22.408895 1
$$
SET #1 of 12 TRIAL #26 of 87
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1093 (10.38)
Highest Score (Z-score): 72.9769 (5.38)
Lowest Score (Z-score): -20.6051 (-3.63)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.206 0.539 1.000 73.5211 5.44
2 0.202 0.536 0.998 73.4955 5.43
3 0.173 0.512 0.990 67.4701 4.85
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.521149
2 73.495538
3 67.470055
4 65.615801
5 61.044005
6 60.961761
7 56.441971
8 56.253868
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #26 of 87
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.202 0.536 0.998 +38.70 5.43 0 4 73.50/ 73.52
2 6 0.678 0.355 0.705 +26.01 4.23 11 2 60.96/ 61.04
3 7 0.396 0.287 0.670 +21.46 3.79 11 1 56.44/ 56.44
#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 $$
1 38.704204 4
2 26.011807 2
3 21.463669 1
$$
SET #1 of 12 TRIAL #27 of 87
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.3528
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8163 (10.31)
Highest Score (Z-score): 62.5511 (4.34)
Lowest Score (Z-score): -21.946 (-3.86)
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 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 0.282 0.993 0.496 63.8890 4.47
2 0.282 0.993 0.495 63.6951 4.45
3 0.798 0.840 0.835 61.7044 4.26
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.888970
2 63.695063
3 61.704426
4 61.543959
5 61.026975
6 60.534403
7 59.621272
8 59.403912
9 58.900936
10 58.779464
11 57.971355
12 55.134012
13 54.917019
14 54.019822
15 53.994482
16 51.786219
17 51.243386
18 51.164894
19 51.068302
20 50.948577
21 50.779203
22 50.736235
23 50.374317
24 50.366113
25 50.080458
26 50.065114
27 50.060108
28 50.029295
29 49.737646
30 49.682174
31 49.162933
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #27 of 87
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.282 0.993 0.495 +28.06 4.45 0 2 63.70/ 63.89
2 9 0.599 0.544 0.520 +23.36 3.99 10 2 58.90/ 59.40
3 3 0.798 0.840 0.835 +22.53 4.26 14 2 61.70/ 61.70
#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 $$
1 28.060404 2
2 23.361895 2
3 22.530760 2
$$
SET #1 of 12 TRIAL #28 of 87
----------------------------
Search Euler = 124.3 113.0 3.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.984
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4937 (10.44)
Highest Score (Z-score): 60.3549 (4.30)
Lowest Score (Z-score): -23.9671 (-3.78)
Finding symmetry equivalents...
Done
790 unique interpolated peaks in FTF
Storing points...
Done
790 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.662 0.208 0.793 61.6250 4.42
2 0.660 0.206 0.792 61.3803 4.39
3 0.374 0.054 0.886 59.3852 4.20
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.624999
2 61.380349
3 59.385244
4 59.100907
5 58.960281
6 58.854503
7 58.364861
8 58.228690
9 58.003243
10 57.407825
11 55.184912
12 53.950583
13 53.574913
14 53.485200
15 53.386809
16 53.381536
17 53.321663
18 53.182862
19 53.143610
20 53.120579
21 52.854516
22 52.591533
23 52.453875
24 52.024807
25 51.913191
26 51.529256
27 51.408416
28 51.008415
29 50.588568
30 50.528878
31 50.297862
32 49.808467
33 49.357223
34 49.275177
35 49.177944
36 49.130392
37 48.770423
38 48.709148
39 48.704900
40 48.663018
41 48.493425
42 48.456481
43 48.450226
44 48.423773
45 48.240828
46 48.171892
47 48.007159
48 47.982684
49 47.969302
50 47.878614
51 47.745461
52 47.720173
53 47.559512
54 47.370720
55 47.286223
56 47.169837
57 47.061417
58 47.006099
59 46.960023
60 46.929698
61 46.903766
62 46.849381
63 46.802512
64 46.751282
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #28 of 87
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.662 0.208 0.793 +24.86 4.42 0 2 61.62/ 61.62
2 6 0.048 0.512 0.994 +23.39 4.15 8 4 58.85/ 59.10
3 3 0.374 0.054 0.886 +22.84 4.20 6 2 59.39/ 59.39
#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 $$
1 24.855087 2
2 23.392781 4
3 22.836474 2
$$
SET #1 of 12 TRIAL #29 of 87
----------------------------
Search Euler = 41.3 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6981
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2697 (10.24)
Highest Score (Z-score): 70.4013 (5.09)
Lowest Score (Z-score): -24.8333 (-4.21)
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 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 0.199 0.531 1.000 70.9878 5.15
2 0.403 0.002 0.998 59.0256 3.98
3 0.464 0.203 0.781 58.9967 3.98
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.987827
2 59.025621
3 58.996711
4 58.821317
5 58.746871
6 58.730224
7 57.806614
8 57.568626
9 57.504085
10 55.554020
11 55.342406
12 54.731021
13 54.633934
14 54.377123
15 54.145149
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #29 of 87
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.199 0.531 1.000 +35.38 5.15 0 1 70.99/ 70.99
2 8 0.832 0.497 0.011 +23.41 3.84 7 2 57.57/ 57.81
3 11 0.712 0.000 0.999 +23.16 3.62 10 1 55.34/ 55.34
#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 $$
1 35.378214 1
2 23.409980 2
3 23.157106 1
$$
SET #1 of 12 TRIAL #30 of 87
----------------------------
Search Euler = 39.8 50.9 213.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.308
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.9276 (10.01)
Highest Score (Z-score): 56.8799 (3.79)
Lowest Score (Z-score): -16.0079 (-3.49)
Finding symmetry equivalents...
Done
710 unique interpolated peaks in FTF
Storing points...
Done
710 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.125 0.844 0.925 57.7770 3.88
2 0.126 0.846 0.926 57.5686 3.86
3 0.447 0.844 0.317 56.2571 3.73
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.776983
2 57.568609
3 56.257118
4 55.140985
5 55.129773
6 54.928868
7 54.694032
8 54.505438
9 53.786531
10 53.126807
11 53.115819
12 52.663168
13 52.638143
14 52.546373
15 52.470272
16 52.323993
17 51.951757
18 51.933923
19 51.729206
20 51.483057
21 51.354134
22 51.201837
23 51.098934
24 50.937245
25 50.849236
26 50.739509
27 50.665305
28 50.579224
29 50.493039
30 50.414601
31 50.335261
32 50.284945
33 50.189705
34 50.138553
35 49.922561
36 49.610771
37 49.522535
38 49.344699
39 49.189942
40 49.162888
41 49.131329
42 49.106079
43 49.051069
44 48.964023
45 48.914033
46 48.908049
47 48.869494
48 48.835548
49 48.802482
50 48.699551
51 48.181493
52 48.072655
53 47.999573
54 47.993896
55 47.914050
56 47.816347
57 47.757434
58 47.678027
59 47.590798
60 47.556178
61 47.523667
62 47.492898
63 47.441824
64 47.434400
65 47.417060
66 47.331719
67 47.321302
68 47.319104
69 47.197414
70 47.172456
71 47.142750
72 47.105223
73 47.003926
74 46.631457
75 46.612540
76 46.590538
77 46.553574
78 46.458223
79 46.344649
80 46.176504
81 46.165510
82 45.697285
83 45.655325
84 45.590608
85 45.473951
86 45.405936
87 45.259745
88 45.247604
89 45.173769
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #30 of 87
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.125 0.844 0.925 +24.61 3.88 0 2 57.78/ 57.78
2 5 0.597 0.821 0.848 +22.28 3.62 10 1 55.13/ 55.13
3 6 0.341 0.009 0.469 +22.10 3.60 14 1 54.93/ 54.93
#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 $$
1 24.605651 2
2 22.282809 1
3 22.101721 1
$$
SET #1 of 12 TRIAL #31 of 87
----------------------------
Search Euler = 134.7 122.1 30.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6061 (10.19)
Highest Score (Z-score): 70.2381 (5.17)
Lowest Score (Z-score): -23.7279 (-4.06)
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 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 0.274 0.995 0.500 71.2842 5.27
2 0.274 0.993 0.498 71.1453 5.26
3 0.789 0.835 0.833 63.1252 4.47
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.284249
2 71.145303
3 63.125214
4 56.426296
5 56.305647
6 55.683403
7 54.647588
8 54.611355
9 54.573355
10 54.459924
11 54.307373
12 54.205540
13 54.125391
14 54.061186
15 54.034180
16 53.931155
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #31 of 87
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.274 0.995 0.500 +36.52 5.27 0 2 71.28/ 71.28
2 3 0.789 0.835 0.833 +24.24 4.47 14 1 63.13/ 63.13
3 4 0.228 0.892 0.431 +20.80 3.81 2 3 56.43/ 56.43
#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 $$
1 36.517377 2
2 24.241143 1
3 20.804087 3
$$
SET #1 of 12 TRIAL #32 of 87
----------------------------
Search Euler = 211.3 146.8 121.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8992 (10.50)
Highest Score (Z-score): 67.4258 (4.91)
Lowest Score (Z-score): -23.2644 (-3.73)
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 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 0.486 0.498 0.001 68.3989 5.00
2 0.177 0.958 0.969 60.5172 4.25
3 0.176 0.958 0.969 60.3649 4.23
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.398931
2 60.517192
3 60.364892
4 60.193820
5 59.781756
6 59.718755
7 58.045021
8 57.551048
9 57.549982
10 57.439170
11 57.330326
12 57.033435
13 56.869716
14 56.599342
15 56.463851
16 56.201457
17 54.706248
18 54.662733
19 54.626280
20 54.610276
21 53.641135
22 53.638539
23 52.603547
24 52.122690
25 52.073330
26 51.830924
27 51.830498
28 51.652450
29 51.617403
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #32 of 87
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.498 0.001 +30.43 5.00 0 1 68.40/ 68.40
2 5 0.246 0.507 0.995 +24.45 4.18 5 3 59.78/ 60.19
3 3 0.176 0.958 0.969 +22.48 4.23 10 2 60.36/ 60.52
#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 $$
1 30.432713 1
2 24.451175 3
3 22.479520 2
$$
SET #1 of 12 TRIAL #33 of 87
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3274 (10.32)
Highest Score (Z-score): 68.6854 (4.97)
Lowest Score (Z-score): -26.3171 (-4.23)
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 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 0.192 0.533 0.003 69.9076 5.09
2 0.190 0.530 0.002 69.8969 5.09
3 0.460 0.016 0.505 59.6551 4.10
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.907636
2 69.896925
3 59.655064
4 56.539366
5 55.748533
6 55.619008
7 54.200989
8 53.986708
9 53.921161
10 53.433903
11 53.190500
12 53.153259
13 52.974558
14 52.848746
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #33 of 87
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 0.192 0.533 0.003 +38.59 5.09 0 2 69.91/ 69.91
2 3 0.460 0.016 0.505 +24.28 4.10 14 1 59.66/ 59.66
3 4 0.396 0.490 0.008 +21.06 3.80 5 1 56.54/ 56.54
#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 $$
1 38.590172 2
2 24.284448 1
3 21.060941 1
$$
SET #1 of 12 TRIAL #34 of 87
----------------------------
Search Euler = 125.1 124.0 10.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.8349 (9.85)
Highest Score (Z-score): 70.857 (5.18)
Lowest Score (Z-score): -19.979 (-4.04)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.041 0.516 0.989 71.9228 5.29
2 0.042 0.517 0.990 71.8491 5.28
3 0.304 0.973 0.485 62.8286 4.37
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.922769
2 71.849104
3 62.828573
4 62.736482
5 62.538454
6 60.135983
7 56.930725
8 56.642966
9 56.341510
10 55.740660
11 55.671202
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #34 of 87
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.041 0.516 0.989 +40.11 5.29 0 2 71.92/ 71.92
2 3 0.304 0.973 0.485 +25.42 4.37 13 3 62.83/ 62.83
3 5 0.830 0.492 0.491 +24.45 4.34 14 1 62.54/ 62.54
#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 $$
1 40.106568 2
2 25.420472 3
3 24.450234 1
$$
SET #1 of 12 TRIAL #35 of 87
----------------------------
Search Euler = 128.0 39.0 328.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5823 (10.20)
Highest Score (Z-score): 64.9812 (4.65)
Lowest Score (Z-score): -20.494 (-3.73)
Finding symmetry equivalents...
Done
697 unique interpolated peaks in FTF
Storing points...
Done
697 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.365 0.005 0.499 65.5047 4.70
2 0.597 0.019 0.494 65.4399 4.69
3 0.369 0.009 0.500 65.1190 4.66
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.504682
2 65.439904
3 65.119024
4 62.273378
5 62.121127
6 58.233626
7 57.382095
8 57.379878
9 57.249777
10 57.158578
11 57.135494
12 56.009921
13 55.309490
14 55.075999
15 55.057964
16 54.182752
17 53.963011
18 53.939977
19 53.730208
20 53.713520
21 53.468563
22 53.428707
23 53.408827
24 53.331795
25 52.692584
26 52.602816
27 52.372172
28 52.308919
29 52.229162
30 51.916255
31 51.903954
32 51.513648
33 51.237750
34 51.062481
35 50.745982
36 50.504169
37 50.384763
38 50.325573
39 50.048671
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #35 of 87
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.597 0.019 0.494 +32.48 4.69 0 1 65.44/ 65.44
2 1 0.365 0.005 0.499 +28.95 4.70 5 2 65.50/ 65.50
3 9 0.631 0.222 0.770 +24.28 3.89 8 2 57.25/ 57.38
#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 $$
1 32.475501 1
2 28.950332 2
3 24.280682 2
$$
SET #1 of 12 TRIAL #36 of 87
----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0084
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.358 (10.50)
Highest Score (Z-score): 66.0081 (4.73)
Lowest Score (Z-score): -25.088 (-3.95)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.545 0.481 0.985 66.4122 4.77
2 0.545 0.482 0.986 66.2217 4.75
3 0.245 0.939 0.960 61.3788 4.29
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.412191
2 66.221671
3 61.378808
4 57.552156
5 57.212571
6 57.065730
7 56.425540
8 55.785014
9 55.751122
10 52.739808
11 52.663767
12 52.279429
13 52.183466
14 52.106911
15 51.896497
16 51.808847
17 51.471440
18 51.380220
19 50.701378
20 50.616488
21 50.393722
22 50.380998
23 50.368211
24 50.338134
25 50.252587
26 50.228153
27 50.145686
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #36 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.545 0.482 0.986 +28.86 4.75 0 2 66.22/ 66.41
2 4 0.337 0.544 0.005 +22.05 3.92 5 1 57.55/ 57.55
3 3 0.245 0.939 0.960 +20.62 4.29 10 1 61.38/ 61.38
#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 $$
1 28.861232 2
2 22.045877 1
3 20.619428 1
$$
SET #1 of 12 TRIAL #37 of 87
----------------------------
Search Euler = 68.5 99.8 169.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4417
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7628 (10.10)
Highest Score (Z-score): 64.5391 (4.73)
Lowest Score (Z-score): -25.8442 (-4.22)
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 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 0.585 0.715 0.129 65.5882 4.83
2 0.550 0.926 0.778 59.0841 4.19
3 0.550 0.926 0.779 59.0143 4.18
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.588152
2 59.084125
3 59.014337
4 55.527478
5 55.422177
6 55.377755
7 53.495253
8 52.912671
9 51.946701
10 51.769298
11 51.125878
12 51.000027
13 50.804698
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #37 of 87
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 1 0.585 0.715 0.129 +35.60 4.83 0 1 65.59/ 65.59
2 7 0.189 0.052 0.620 +23.23 3.64 15 1 53.50/ 53.50
3 2 0.550 0.926 0.778 +22.06 4.19 11 2 59.08/ 59.08
#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 $$
1 35.604002 1
2 23.233713 1
3 22.060889 2
$$
SET #1 of 12 TRIAL #38 of 87
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0908 (10.46)
Highest Score (Z-score): 62.2949 (4.22)
Lowest Score (Z-score): -23.4468 (-3.97)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.473 0.515 0.014 62.8167 4.27
2 0.476 0.517 0.014 62.6704 4.26
3 0.972 0.512 0.986 61.0685 4.11
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.816720
2 62.670410
3 61.068467
4 57.487520
5 57.475813
6 57.188457
7 57.141223
8 56.070819
9 55.844933
10 55.830620
11 54.311063
12 54.116632
13 53.626248
14 53.535558
15 53.017561
16 52.775960
17 52.612223
18 52.487596
19 51.812503
20 51.782663
21 51.669186
22 51.620063
23 51.554086
24 51.435501
25 51.426124
26 51.367946
27 51.288931
28 51.227955
29 51.074316
30 50.863536
31 50.667227
32 50.508112
33 50.285538
34 50.108798
35 50.062591
36 49.980859
37 49.942876
38 49.865233
39 49.863978
40 49.856246
41 49.783672
42 49.738721
43 49.699834
44 49.692751
45 49.605858
46 49.498724
47 49.439503
48 49.411761
49 49.347357
50 49.299262
51 49.235921
52 49.227739
53 49.072241
54 48.854417
55 48.822835
56 48.644643
57 48.583145
58 48.474632
59 48.290203
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #38 of 87
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.476 0.517 0.014 +21.97 4.26 0 2 62.67/ 62.82
2 3 0.972 0.512 0.986 +19.76 4.11 10 1 61.07/ 61.07
3 8 0.710 0.021 0.388 +19.58 3.63 11 2 56.07/ 56.07
#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 $$
1 21.968640 2
2 19.762986 1
3 19.578043 2
$$
SET #1 of 12 TRIAL #39 of 87
----------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.38 (10.22)
Highest Score (Z-score): 70.9925 (5.24)
Lowest Score (Z-score): -23.2022 (-3.97)
Finding symmetry equivalents...
Done
704 unique interpolated peaks in FTF
Storing points...
Done
704 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.288 0.998 0.495 71.2433 5.27
2 0.801 0.838 0.832 66.0629 4.76
3 0.803 0.840 0.832 65.9708 4.75
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.243293
2 66.062865
3 65.970809
4 61.547731
5 61.359206
6 58.706164
7 58.619988
8 57.133881
9 56.930538
10 55.335405
11 54.867140
12 54.864530
13 54.839889
14 54.156596
15 53.762023
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #39 of 87
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.288 0.998 0.495 +35.54 5.27 0 1 71.24/ 71.24
2 2 0.801 0.838 0.832 +25.62 4.76 14 2 66.06/ 66.06
3 7 0.957 0.056 0.016 +21.40 4.03 15 2 58.62/ 58.71
#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 $$
1 35.536843 1
2 25.622620 2
3 21.399572 2
$$
SET #1 of 12 TRIAL #40 of 87
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4561
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4062 (10.11)
Highest Score (Z-score): 62.621 (4.37)
Lowest Score (Z-score): -20.9839 (-3.90)
Finding symmetry equivalents...
Done
756 unique interpolated peaks in FTF
Storing points...
Done
756 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.801 0.835 0.836 63.6747 4.48
2 0.802 0.835 0.837 63.5822 4.47
3 0.038 0.514 0.988 63.2431 4.43
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.674696
2 63.582172
3 63.243140
4 63.100608
5 60.503790
6 60.493000
7 60.445675
8 58.469805
9 57.696310
10 56.961852
11 55.474015
12 54.977290
13 54.478760
14 53.565811
15 53.553869
16 53.088068
17 53.007142
18 52.560443
19 52.402913
20 52.198104
21 51.774865
22 50.721022
23 50.525810
24 50.414657
25 49.376290
26 49.201628
27 49.195680
28 49.135832
29 49.109287
30 49.050327
31 49.033363
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #40 of 87
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.279 0.989 0.497 +27.65 4.16 0 2 60.49/ 60.49
2 4 0.037 0.513 0.987 +27.60 4.42 14 2 63.10/ 63.24
3 7 0.952 0.036 0.016 +24.69 4.16 15 3 60.45/ 60.50
#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 $$
1 27.652526 2
2 27.603218 2
3 24.690669 3
$$
SET #1 of 12 TRIAL #41 of 87
----------------------------
Search Euler = 229.4 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0531
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7152 (10.52)
Highest Score (Z-score): 66.1526 (4.70)
Lowest Score (Z-score): -24.9773 (-3.96)
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 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 0.478 0.512 0.009 67.0124 4.78
2 0.475 0.509 0.008 66.9115 4.77
3 0.970 0.517 0.992 61.5598 4.26
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.012447
2 66.911528
3 61.559778
4 61.167388
5 56.775042
6 56.327699
7 56.235530
8 55.790789
9 55.778837
10 55.700243
11 55.449675
12 55.147570
13 54.862570
14 54.021535
15 53.599512
16 53.506217
17 53.262893
18 53.200571
19 53.024202
20 52.912709
21 52.311155
22 51.869914
23 51.829509
24 51.015431
25 50.953265
26 50.904063
27 50.750744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #41 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.478 0.512 0.009 +27.75 4.78 0 2 67.01/ 67.01
2 3 0.970 0.517 0.992 +20.74 4.26 10 2 61.56/ 61.56
3 9 0.265 0.511 0.002 +18.19 3.71 4 3 55.78/ 56.33
#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 $$
1 27.751974 2
2 20.743954 2
3 18.192019 3
$$
SET #1 of 12 TRIAL #42 of 87
----------------------------
Search Euler = 123.6 129.8 29.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.108
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6161 (10.10)
Highest Score (Z-score): 69.7951 (5.27)
Lowest Score (Z-score): -20.5203 (-3.68)
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 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 0.286 0.994 0.493 70.9441 5.38
2 0.282 0.993 0.494 70.5214 5.34
3 0.802 0.840 0.827 64.1589 4.71
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.944139
2 70.521383
3 64.158852
4 59.520998
5 58.808264
6 56.884018
7 56.720075
8 55.093725
9 55.005955
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #42 of 87
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.282 0.993 0.494 +36.79 5.34 0 2 70.52/ 70.94
2 3 0.802 0.840 0.827 +26.85 4.71 14 1 64.16/ 64.16
3 4 0.811 0.236 0.054 +22.90 4.25 15 1 59.52/ 59.52
#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 $$
1 36.790389 2
2 26.846973 1
3 22.901189 1
$$
SET #1 of 12 TRIAL #43 of 87
----------------------------
Search Euler = 28.5 49.2 224.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2384
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0943 (10.06)
Highest Score (Z-score): 59.3571 (4.20)
Lowest Score (Z-score): -24.46 (-4.13)
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 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 0.858 0.477 0.977 59.5924 4.23
2 0.504 0.938 0.011 57.3823 4.01
3 0.505 0.942 0.012 57.1837 3.99
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.592430
2 57.382257
3 57.183706
4 56.177843
5 56.119195
6 55.565253
7 54.396764
8 54.213700
9 53.577470
10 53.394208
11 53.007148
12 52.919198
13 52.909648
14 52.648792
15 52.231959
16 52.227456
17 51.880704
18 51.678766
19 51.620628
20 51.458710
21 51.097045
22 50.893338
23 50.769951
24 50.622396
25 50.599342
26 50.480998
27 50.427057
28 50.392878
29 50.296844
30 50.235159
31 50.220167
32 49.894689
33 49.473407
34 49.350798
35 49.113438
36 49.026318
37 49.022396
38 48.823077
39 48.265656
40 47.953559
41 47.919763
42 47.813919
43 47.757218
44 47.744847
45 47.684511
46 47.681490
47 47.672177
48 47.663817
49 47.575564
50 47.529296
51 47.516836
52 47.285850
53 47.241817
54 47.167128
55 47.059753
56 47.058051
57 47.003497
58 46.924818
59 46.862412
60 46.695364
61 46.649119
62 46.548189
63 46.543900
64 46.508752
65 46.420803
66 46.063405
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #43 of 87
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.858 0.477 0.977 +27.40 4.23 0 1 59.59/ 59.59
2 2 0.504 0.938 0.011 +24.24 4.01 10 3 57.38/ 57.38
3 4 0.565 0.833 0.777 +23.57 3.89 11 3 56.18/ 56.18
#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 $$
1 27.395304 1
2 24.235155 3
3 23.570060 3
$$
SET #1 of 12 TRIAL #44 of 87
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7732
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2723 (10.77)
Highest Score (Z-score): 64.1956 (4.64)
Lowest Score (Z-score): -25.8549 (-3.73)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.181 0.160 0.103 65.2743 4.74
2 0.181 0.160 0.103 65.1060 4.72
3 0.426 0.536 0.017 63.7869 4.60
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.274292
2 65.105982
3 63.786852
4 63.025836
5 62.553530
6 57.929511
7 57.634514
8 54.827850
9 54.786013
10 54.473347
11 53.556294
12 53.031923
13 52.889673
14 52.844734
15 52.567171
16 52.518652
17 52.172860
18 51.201763
19 51.064309
20 50.974292
21 50.287379
22 49.865009
23 49.711761
24 49.407312
25 49.101914
26 49.041377
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #44 of 87
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.426 0.536 0.017 +26.78 4.60 0 1 63.79/ 63.79
2 2 0.181 0.160 0.103 +26.18 4.72 8 2 65.11/ 65.27
3 4 0.898 0.520 0.982 +23.83 4.53 10 2 63.03/ 63.03
#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 $$
1 26.780199 1
2 26.183585 2
3 23.830995 2
$$
SET #1 of 12 TRIAL #45 of 87
----------------------------
Search Euler = 118.9 120.9 17.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.364
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.9178 (9.89)
Highest Score (Z-score): 71.0031 (5.27)
Lowest Score (Z-score): -22.4887 (-4.19)
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 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 0.293 0.998 0.502 71.6917 5.34
2 0.298 0.001 0.503 71.2557 5.29
3 0.065 0.506 0.986 67.4460 4.91
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.691743
2 71.255744
3 67.445992
4 67.255986
5 62.195376
6 58.377869
7 56.715834
8 56.696333
9 56.603193
10 56.596508
11 56.360726
12 55.561122
13 55.312630
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 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 #1 of 12 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 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.298 0.001 0.503 +32.52 5.29 0 2 71.26/ 71.69
2 3 0.065 0.506 0.986 +25.53 4.91 14 2 67.45/ 67.45
3 5 0.539 0.505 0.015 +23.74 4.38 14 1 62.20/ 62.20
#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 $$
1 32.518587 2
2 25.529653 2
3 23.738679 1
$$
SET #1 of 12 TRIAL #46 of 87
----------------------------
Search Euler = 326.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0677
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6543 (10.08)
Highest Score (Z-score): 61.1932 (4.32)
Lowest Score (Z-score): -23.2076 (-4.05)
Finding symmetry equivalents...
Done
776 unique interpolated peaks in FTF
Storing points...
Done
776 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.384 0.690 0.990 61.2539 4.33
2 0.331 0.949 0.615 60.0656 4.21
3 0.413 0.888 0.731 58.9836 4.10
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.253883
2 60.065650
3 58.983589
4 58.906796
5 58.653333
6 58.321485
7 58.273709
8 57.269612
9 56.548865
10 56.358565
11 56.057825
12 55.786937
13 55.769742
14 55.715719
15 55.517166
16 55.019336
17 54.048728
18 53.879747
19 53.817757
20 53.147704
21 53.037675
22 52.931257
23 52.321614
24 52.159699
25 51.928983
26 51.838710
27 51.810298
28 51.554877
29 51.326497
30 50.986263
31 50.884968
32 50.836704
33 50.690734
34 50.337655
35 50.101791
36 49.959039
37 49.916940
38 49.677190
39 49.658480
40 49.632217
41 49.530670
42 49.477295
43 49.335629
44 49.309716
45 49.043034
46 48.999433
47 48.693666
48 48.528539
49 48.424552
50 48.414581
51 48.241365
52 48.203135
53 47.963340
54 47.861015
55 47.847696
56 47.654892
57 47.598037
58 47.564426
59 47.537195
60 47.444271
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #46 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.331 0.949 0.615 +25.29 4.21 0 2 60.07/ 60.07
2 1 0.384 0.690 0.990 +25.13 4.33 13 1 61.25/ 61.25
3 3 0.413 0.888 0.731 +24.11 4.10 4 1 58.98/ 58.98
#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 $$
1 25.288354 2
2 25.125995 1
3 24.110028 1
$$
SET #1 of 12 TRIAL #47 of 87
----------------------------
Search Euler = 36.8 34.8 227.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2871
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.7498 (9.67)
Highest Score (Z-score): 61.2535 (4.29)
Lowest Score (Z-score): -16.1962 (-3.72)
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 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 0.613 0.904 0.786 61.9462 4.36
2 0.614 0.903 0.788 61.8509 4.35
3 0.614 0.906 0.787 61.8060 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.946206
2 61.850936
3 61.806027
4 60.266961
5 60.202435
6 58.989290
7 58.789894
8 58.016387
9 57.150694
10 56.966381
11 54.911824
12 54.871840
13 54.386578
14 54.293461
15 54.164288
16 54.109626
17 54.055227
18 53.928252
19 53.912917
20 53.640237
21 53.317675
22 53.045916
23 52.269833
24 51.572500
25 51.410304
26 51.383089
27 51.342267
28 50.965155
29 50.796891
30 50.711227
31 50.700038
32 50.641217
33 50.629075
34 50.593314
35 50.560629
36 50.542210
37 50.286897
38 50.117318
39 49.921912
40 49.822935
41 49.730695
42 49.712399
43 49.657383
44 49.616658
45 49.527174
46 49.502329
47 49.469929
48 49.349802
49 49.056599
50 48.986429
51 48.940794
52 48.569658
53 48.526501
54 48.492914
55 48.485696
56 48.462063
57 48.381201
58 48.380007
59 48.329313
60 48.311975
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 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 #1 of 12 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.813 0.795 0.931 +27.11 3.87 0 2 57.15/ 57.15
2 5 0.639 0.545 0.119 +25.38 4.18 8 3 60.20/ 60.27
3 7 0.171 0.949 0.172 +25.22 4.04 8 2 58.79/ 58.99
#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 $$
1 27.109814 2
2 25.381465 3
3 25.219686 2
$$
SET #1 of 12 TRIAL #48 of 87
----------------------------
Search Euler = 301.2 80.0 346.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0891
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9341 (10.47)
Highest Score (Z-score): 63.1144 (4.70)
Lowest Score (Z-score): -30.2406 (-4.22)
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 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 0.665 0.893 0.798 63.7271 4.76
2 0.662 0.887 0.798 63.6869 4.75
3 0.689 0.926 0.802 59.6325 4.37
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.727116
2 63.686926
3 59.632451
4 56.834700
5 56.487149
6 56.220067
7 55.486586
8 54.454820
9 54.380020
10 54.253965
11 54.135166
12 52.761572
13 52.357707
14 52.207799
15 51.386376
16 50.888562
17 50.622676
18 49.987005
19 49.931070
20 49.888357
21 49.770177
22 49.736159
23 49.710917
24 49.697824
25 49.668598
26 48.687457
27 48.050986
28 47.765927
29 47.740272
30 47.739164
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #48 of 87
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.662 0.887 0.798 +25.83 4.75 0 3 63.69/ 63.73
2 4 0.406 0.496 0.010 +21.71 4.10 11 1 56.83/ 56.83
3 9 0.320 0.730 0.971 +19.18 3.86 9 2 54.38/ 54.45
#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 $$
1 25.830878 3
2 21.708517 1
3 19.179385 2
$$
SET #1 of 12 TRIAL #49 of 87
----------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9609 (10.35)
Highest Score (Z-score): 66.8326 (5.01)
Lowest Score (Z-score): -30.2905 (-4.37)
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 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 0.504 0.990 67.5653 5.08
2 0.358 0.001 0.493 64.7581 4.81
3 0.360 0.003 0.494 64.3695 4.77
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.565291
2 64.758144
3 64.369529
4 62.142360
5 62.137853
6 61.247773
7 61.140811
8 60.818078
9 60.268597
10 55.453417
11 55.222847
12 54.808196
13 54.563076
14 54.253309
15 53.351538
16 52.992163
17 51.772375
18 51.444011
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #49 of 87
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.836 0.504 0.990 +33.60 5.08 0 1 67.57/ 67.57
2 2 0.358 0.001 0.493 +28.33 4.81 14 2 64.76/ 64.76
3 9 0.600 0.015 0.492 +25.73 4.38 14 4 60.27/ 61.25
#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 $$
1 33.599171 1
2 28.333550 2
3 25.725695 4
$$
SET #1 of 12 TRIAL #50 of 87
----------------------------
Search Euler = 319.8 147.1 41.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.202
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7869 (10.08)
Highest Score (Z-score): 55.624 (3.85)
Lowest Score (Z-score): -26.8786 (-4.33)
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 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 0.421 0.884 0.737 56.2357 3.91
2 0.402 0.892 0.720 54.9817 3.79
3 0.720 0.023 0.948 54.7581 3.77
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.235721
2 54.981748
3 54.758068
4 54.432531
5 54.383785
6 54.249501
7 54.242530
8 53.324068
9 53.147976
10 53.038983
11 52.984963
12 52.241063
13 51.909498
14 51.779123
15 51.726499
16 51.196606
17 50.981498
18 50.914636
19 50.841595
20 50.260942
21 49.872472
22 49.853580
23 49.726026
24 49.665413
25 49.600271
26 49.592730
27 49.361309
28 49.102988
29 48.953502
30 48.910999
31 48.212967
32 47.992943
33 47.927263
34 47.866227
35 47.851694
36 47.793391
37 47.639249
38 47.525199
39 47.441591
40 47.380986
41 47.356332
42 47.328204
43 47.256243
44 47.254092
45 47.106804
46 47.086510
47 46.885650
48 46.774849
49 46.707139
50 46.703413
51 46.554476
52 46.535375
53 46.494498
54 46.464232
55 46.334597
56 46.059025
57 45.942066
58 45.826521
59 45.765719
60 45.574883
61 45.514932
62 45.403579
63 45.310648
64 45.282627
65 45.265885
66 45.139158
67 45.106873
68 45.071117
69 45.001461
70 44.993598
71 44.982965
72 44.923554
73 44.865187
74 44.841071
75 44.772625
76 44.719512
77 44.719398
78 44.703498
79 44.546888
80 44.536072
81 44.318791
82 44.291301
83 44.277124
84 44.251515
85 44.155457
86 44.151331
87 44.133916
88 44.103833
89 44.079618
90 44.072142
91 44.060471
92 44.054156
93 44.046775
94 44.028488
95 43.920835
96 43.876787
97 43.851785
98 43.816017
99 43.803168
100 43.749811
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #50 of 87
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.421 0.884 0.737 +21.70 3.91 0 3 56.24/ 56.24
2 7 0.878 0.420 0.419 +21.70 3.72 12 2 54.24/ 54.38
3 3 0.720 0.023 0.948 +19.66 3.77 7 1 54.76/ 54.76
#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 $$
1 21.697959 3
2 21.695325 2
3 19.655886 1
$$
SET #1 of 12 TRIAL #51 of 87
----------------------------
Search Euler = 247.5 55.6 192.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.8322
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.594 (10.39)
Highest Score (Z-score): 58.4619 (4.22)
Lowest Score (Z-score): -23.1655 (-3.63)
Finding symmetry equivalents...
Done
803 unique interpolated peaks in FTF
Storing points...
Done
803 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.567 0.120 0.896 59.1298 4.29
2 0.096 0.039 0.006 56.7277 4.06
3 0.095 0.040 0.006 56.4820 4.03
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.129829
2 56.727717
3 56.481973
4 55.044942
5 54.892764
6 54.555858
7 52.486771
8 52.056556
9 52.018323
10 51.755360
11 50.863187
12 50.525980
13 50.494472
14 50.392941
15 50.239086
16 50.173380
17 49.876337
18 49.860952
19 48.964648
20 48.887834
21 48.841765
22 48.686568
23 48.669030
24 48.181943
25 48.077727
26 48.047103
27 47.877424
28 47.840333
29 47.837551
30 47.715480
31 47.637117
32 47.412138
33 47.407917
34 46.996535
35 46.910240
36 46.742176
37 46.615685
38 46.489227
39 45.824160
40 45.637655
41 45.566365
42 45.042621
43 44.898683
44 44.830517
45 44.657773
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #51 of 87
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.567 0.120 0.896 +20.37 4.29 0 1 59.13/ 59.13
2 6 0.121 0.052 0.027 +19.30 3.85 10 3 54.56/ 56.73
3 4 0.404 0.498 0.019 +17.82 3.89 10 2 55.04/ 55.04
#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 $$
1 20.368188 1
2 19.304988 3
3 17.818381 2
$$
SET #1 of 12 TRIAL #52 of 87
----------------------------
Search Euler = 36.2 25.1 227.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0924 (9.72)
Highest Score (Z-score): 55.7821 (3.88)
Lowest Score (Z-score): -18.8023 (-3.80)
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 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 0.156 0.913 0.369 56.2410 3.93
2 0.164 0.916 0.369 55.9479 3.90
3 0.362 0.950 0.121 55.0760 3.81
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.240980
2 55.947857
3 55.075964
4 54.924368
5 53.997332
6 53.978064
7 53.883969
8 53.831417
9 53.816000
10 52.726940
11 52.451526
12 52.000695
13 51.991062
14 50.449030
15 50.388697
16 49.666165
17 48.973073
18 48.835924
19 48.821050
20 48.741031
21 48.722299
22 48.699065
23 48.595354
24 48.585404
25 48.583317
26 48.521217
27 48.274196
28 48.239178
29 48.203163
30 48.131829
31 48.101590
32 48.052181
33 47.833723
34 47.820674
35 47.797914
36 47.600145
37 47.583455
38 47.451870
39 47.399691
40 47.345621
41 47.333239
42 47.272841
43 47.228330
44 47.213840
45 47.154243
46 47.149057
47 47.123195
48 47.088464
49 47.056007
50 47.043092
51 46.892454
52 46.859726
53 46.826903
54 46.819876
55 46.785974
56 46.685109
57 46.593914
58 46.539002
59 46.395660
60 46.048109
61 45.869610
62 45.766840
63 45.499523
64 45.490563
65 45.484697
66 45.476532
67 45.433839
68 45.394092
69 45.389848
70 45.248022
71 44.909232
72 44.810232
73 44.706912
74 44.648109
75 44.609125
76 44.598957
77 44.573097
78 44.356204
79 44.356042
80 44.332190
81 44.233989
82 44.154738
83 44.100568
84 44.059935
85 44.000396
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #52 of 87
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.156 0.913 0.369 +19.46 3.93 0 2 56.24/ 56.24
2 13 0.402 0.066 0.901 +19.00 3.49 14 4 51.99/ 52.00
3 3 0.362 0.950 0.121 +18.25 3.81 8 2 55.08/ 55.08
#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 $$
1 19.456492 2
2 19.000306 4
3 18.251126 2
$$
SET #1 of 12 TRIAL #53 of 87
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3492
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4147 (10.60)
Highest Score (Z-score): 64.1589 (4.69)
Lowest Score (Z-score): -30.0684 (-4.20)
Finding symmetry equivalents...
Done
663 unique interpolated peaks in FTF
Storing points...
Done
663 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.475 0.521 0.014 64.7954 4.75
2 0.477 0.523 0.014 64.6334 4.74
3 0.979 0.527 0.993 62.0743 4.50
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.795366
2 64.633360
3 62.074263
4 62.069848
5 56.227803
6 55.295750
7 54.966208
8 54.823587
9 54.739652
10 54.420736
11 54.265408
12 54.245615
13 54.075092
14 53.550621
15 52.846737
16 52.012023
17 51.846158
18 51.834702
19 51.547565
20 50.633144
21 50.166529
22 49.277431
23 49.228753
24 49.208504
25 48.991233
26 48.971975
27 48.862604
28 48.635670
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #53 of 87
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.477 0.523 0.014 +25.08 4.74 0 2 64.63/ 64.80
2 3 0.979 0.527 0.993 +22.36 4.50 10 2 62.07/ 62.07
3 9 0.178 0.531 0.994 +18.96 3.81 6 1 54.74/ 54.74
#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 $$
1 25.075313 2
2 22.359835 2
3 18.962771 1
$$
SET #1 of 12 TRIAL #54 of 87
----------------------------
Search Euler = 153.0 44.5 303.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8954
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0322 (10.07)
Highest Score (Z-score): 65.3934 (4.90)
Lowest Score (Z-score): -20.306 (-3.61)
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 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 0.111 0.521 0.986 66.6167 5.02
2 0.292 0.888 0.421 59.8651 4.35
3 0.289 0.885 0.419 59.3574 4.30
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.616677
2 59.865056
3 59.357392
4 55.934453
5 54.663954
6 54.577244
7 54.408408
8 53.736216
9 53.402854
10 51.023089
11 50.899443
12 50.694086
13 50.581227
14 50.535026
15 50.445988
16 50.428370
17 50.179554
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #54 of 87
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.111 0.521 0.986 +28.97 5.02 0 1 66.62/ 66.62
2 3 0.289 0.885 0.419 +22.09 4.30 12 2 59.36/ 59.87
3 6 0.109 0.337 0.071 +21.25 3.83 5 3 54.58/ 54.66
#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 $$
1 28.972542 1
2 22.091154 2
3 21.247117 3
$$
SET #1 of 12 TRIAL #55 of 87
----------------------------
Search Euler = 230.6 126.9 152.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5246 (10.55)
Highest Score (Z-score): 61.4341 (4.45)
Lowest Score (Z-score): -27.9004 (-4.02)
Finding symmetry equivalents...
Done
701 unique interpolated peaks in FTF
Storing points...
Done
701 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.976 0.517 0.990 61.6959 4.47
2 0.475 0.523 0.022 60.7727 4.38
3 0.477 0.525 0.023 60.7230 4.38
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.695854
2 60.772716
3 60.722987
4 59.940430
5 58.617720
6 57.654000
7 55.852384
8 55.794503
9 55.351665
10 54.493465
11 54.135862
12 53.981958
13 52.126470
14 51.967267
15 51.605263
16 51.543493
17 51.473848
18 50.831161
19 50.763007
20 50.259060
21 50.187533
22 50.157500
23 49.470916
24 49.126652
25 48.783103
26 48.723444
27 48.677492
28 48.464357
29 48.243535
30 48.049157
31 47.968566
32 47.779252
33 47.581747
34 47.579009
35 47.135893
36 47.005704
37 46.925133
38 46.888656
39 46.882295
40 46.751129
41 46.599561
42 46.582449
43 46.398813
44 46.383541
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #55 of 87
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.976 0.517 0.990 +23.03 4.47 0 1 61.70/ 61.70
2 6 0.714 0.241 0.033 +22.08 4.09 6 1 57.65/ 57.65
3 4 0.489 0.331 0.053 +21.31 4.31 9 1 59.94/ 59.94
#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 $$
1 23.027804 1
2 22.080277 1
3 21.309153 1
$$
SET #1 of 12 TRIAL #56 of 87
----------------------------
Search Euler = 310.5 52.3 330.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.5674
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0641 (10.22)
Highest Score (Z-score): 65.5712 (4.84)
Lowest Score (Z-score): -26.6144 (-4.18)
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 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 0.624 0.518 0.996 66.3043 4.92
2 0.627 0.009 0.490 61.2852 4.43
3 0.624 0.009 0.488 61.2581 4.42
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.304309
2 61.285230
3 61.258126
4 55.480322
5 55.401009
6 54.681603
7 54.671215
8 53.285293
9 53.141546
10 52.919622
11 52.888083
12 52.293470
13 52.205965
14 52.162696
15 52.077622
16 51.626704
17 51.470592
18 51.372553
19 50.693319
20 50.327199
21 50.193694
22 50.191330
23 50.082088
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #56 of 87
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.624 0.518 0.996 +26.87 4.92 0 1 66.30/ 66.30
2 2 0.627 0.009 0.490 +23.35 4.43 15 2 61.29/ 61.29
3 4 0.427 0.041 0.489 +21.68 3.86 14 2 55.48/ 55.48
#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 $$
1 26.874013 1
2 23.348589 2
3 21.681407 2
$$
SET #1 of 12 TRIAL #57 of 87
----------------------------
Search Euler = 303.1 87.0 344.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5144
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1981 (10.47)
Highest Score (Z-score): 61.5087 (4.61)
Lowest Score (Z-score): -27.0512 (-3.84)
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 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 0.671 0.921 0.796 61.7276 4.64
2 0.650 0.897 0.797 59.2892 4.40
3 0.625 0.005 0.955 56.4254 4.13
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.727639
2 59.289226
3 56.425368
4 55.958348
5 55.270465
6 55.156022
7 54.676647
8 53.701262
9 53.538743
10 52.430002
11 51.857744
12 51.747062
13 51.110649
14 50.817762
15 49.900981
16 49.436270
17 49.100214
18 49.030626
19 48.901418
20 48.703640
21 48.697766
22 48.237993
23 47.514867
24 47.507086
25 47.375925
26 47.137262
27 47.040982
28 46.877477
29 46.804036
30 46.674756
31 46.662237
32 46.620460
33 46.481641
34 46.198924
35 46.108951
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #57 of 87
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 0.671 0.921 0.796 +22.81 4.64 0 2 61.73/ 61.73
2 4 0.626 0.006 0.955 +22.33 4.08 5 2 55.96/ 56.43
3 10 0.333 0.731 0.989 +17.09 3.75 9 2 52.43/ 52.43
#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 $$
1 22.805165 2
2 22.328543 2
3 17.090618 2
$$
SET #1 of 12 TRIAL #58 of 87
----------------------------
Search Euler = 57.1 46.6 204.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6197
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9486 (10.18)
Highest Score (Z-score): 62.7097 (4.69)
Lowest Score (Z-score): -23.7306 (-3.80)
Finding symmetry equivalents...
Done
765 unique interpolated peaks in FTF
Storing points...
Done
765 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.242 0.517 0.005 63.2073 4.74
2 0.237 0.512 0.003 63.1736 4.74
3 0.500 0.741 0.965 55.1998 3.96
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.207262
2 63.173607
3 55.199818
4 53.092840
5 52.885651
6 52.302846
7 52.172465
8 51.320099
9 51.235066
10 50.683511
11 50.244652
12 50.039891
13 50.023153
14 49.629451
15 49.385608
16 48.857157
17 48.743594
18 48.094644
19 47.957446
20 47.898127
21 47.850186
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #58 of 87
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.242 0.517 0.005 +25.43 4.74 0 2 63.21/ 63.21
2 3 0.500 0.741 0.965 +21.29 3.96 6 1 55.20/ 55.20
3 7 0.101 0.340 0.349 +17.94 3.66 11 2 52.17/ 52.30
#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 $$
1 25.426134 2
2 21.289413 1
3 17.937401 2
$$
SET #1 of 12 TRIAL #59 of 87
----------------------------
Search Euler = 297.2 72.8 347.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.2102
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5274 (10.39)
Highest Score (Z-score): 57.6712 (4.34)
Lowest Score (Z-score): -26.0324 (-3.71)
Finding symmetry equivalents...
Done
726 unique interpolated peaks in FTF
Storing points...
Done
726 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.667 0.866 0.807 57.8021 4.36
2 0.665 0.864 0.807 57.7280 4.35
3 0.190 0.016 0.505 55.2400 4.11
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.802138
2 57.728029
3 55.239964
4 54.164156
5 52.445671
6 52.377576
7 52.175913
8 52.116249
9 51.918425
10 51.600250
11 50.704750
12 50.522929
13 49.406977
14 49.368478
15 49.124209
16 49.120352
17 48.916902
18 48.904153
19 48.285451
20 48.209921
21 48.148538
22 48.097220
23 47.916905
24 47.903746
25 47.592840
26 47.000702
27 46.966522
28 46.907766
29 46.643504
30 46.387387
31 46.327473
32 46.284769
33 45.938348
34 45.893985
35 45.760149
36 45.298929
37 45.097465
38 44.788075
39 44.533121
40 44.445261
41 44.442004
42 44.423869
43 44.045185
44 43.927436
45 43.673413
46 43.658977
47 43.542091
48 43.339110
49 43.263202
50 43.203876
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #59 of 87
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.667 0.866 0.807 +24.36 4.36 0 2 57.80/ 57.80
2 5 0.395 0.497 0.013 +19.13 3.84 10 2 52.45/ 52.45
3 10 0.401 0.665 0.638 +18.24 3.76 6 1 51.60/ 51.60
#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 $$
1 24.357136 2
2 19.131501 2
3 18.244180 1
$$
SET #1 of 12 TRIAL #60 of 87
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3498
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9505 (10.53)
Highest Score (Z-score): 61.9103 (4.55)
Lowest Score (Z-score): -32.8038 (-4.44)
Finding symmetry equivalents...
Done
829 unique interpolated peaks in FTF
Storing points...
Done
829 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.165 0.068 0.426 62.2422 4.59
2 0.578 0.028 0.993 60.5930 4.43
3 0.559 0.016 0.981 56.2514 4.02
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.242171
2 60.592951
3 56.251393
4 54.310614
5 54.288351
6 53.973161
7 53.898316
8 53.682126
9 53.073714
10 51.439700
11 51.334291
12 51.155846
13 50.676413
14 49.987851
15 49.925297
16 49.817715
17 49.753714
18 48.912688
19 48.829980
20 48.731973
21 48.452495
22 47.379357
23 47.288927
24 47.036578
25 46.861962
26 46.820996
27 46.779063
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #60 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.165 0.068 0.426 +22.12 4.59 0 1 62.24/ 62.24
2 12 0.092 0.994 0.076 +17.73 3.53 9 1 51.16/ 51.16
3 5 0.087 0.510 0.517 +15.87 3.83 10 2 54.29/ 54.29
#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 $$
1 22.121898 1
2 17.726242 1
3 15.866460 2
$$
SET #1 of 12 TRIAL #61 of 87
----------------------------
Search Euler = 29.6 140.5 126.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1029
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5039 (10.24)
Highest Score (Z-score): 62.6492 (4.70)
Lowest Score (Z-score): -22.0612 (-3.57)
Finding symmetry equivalents...
Done
782 unique interpolated peaks in FTF
Storing points...
Done
782 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.204 0.535 0.994 63.3596 4.77
2 0.203 0.535 0.994 63.2986 4.76
3 0.418 0.996 0.020 58.6136 4.31
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.359614
2 63.298579
3 58.613637
4 58.512596
5 57.748135
6 53.231887
7 53.106927
8 51.478174
9 51.205459
10 50.679996
11 50.679589
12 50.541560
13 50.432099
14 50.391896
15 50.206184
16 50.190885
17 49.996255
18 48.826990
19 48.735507
20 48.345284
21 48.332230
22 48.326975
23 48.294796
24 48.123354
25 48.060676
26 48.042727
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #61 of 87
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.204 0.535 0.994 +26.41 4.77 0 2 63.36/ 63.36
2 6 0.410 0.299 0.656 +17.99 3.78 12 3 53.23/ 53.23
3 3 0.418 0.996 0.020 +17.07 4.31 8 2 58.61/ 58.61
#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 $$
1 26.412550 2
2 17.992998 3
3 17.072056 2
$$
SET #1 of 12 TRIAL #62 of 87
----------------------------
Search Euler = 324.0 141.7 51.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.152
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2421 (10.05)
Highest Score (Z-score): 64.8337 (4.93)
Lowest Score (Z-score): -26.2177 (-4.12)
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 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 0.426 0.887 0.742 65.0319 4.95
2 0.370 0.985 0.632 57.8537 4.24
3 0.359 0.972 0.624 57.3164 4.19
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.031880
2 57.853690
3 57.316360
4 56.938610
5 53.800459
6 52.937655
7 52.847991
8 51.746182
9 51.157559
10 50.974452
11 50.841879
12 50.744707
13 50.624278
14 50.609400
15 50.522308
16 50.441605
17 50.426398
18 50.150124
19 49.955291
20 49.895246
21 49.846722
22 49.391262
23 49.084950
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #62 of 87
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.426 0.887 0.742 +30.38 4.95 0 1 65.03/ 65.03
2 3 0.359 0.972 0.624 +22.23 4.19 4 3 57.32/ 57.85
3 8 0.495 0.019 0.498 +21.00 3.63 8 2 51.75/ 51.75
#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 $$
1 30.377962 1
2 22.231679 3
3 21.004335 2
$$
SET #1 of 12 TRIAL #63 of 87
----------------------------
Search Euler = 204.8 140.5 124.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2136
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7438 (10.03)
Highest Score (Z-score): 69.3402 (5.34)
Lowest Score (Z-score): -24.2815 (-3.99)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.481 0.516 0.013 69.7606 5.39
2 0.969 0.511 0.008 62.6563 4.68
3 0.975 0.515 0.010 62.2332 4.64
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.760555
2 62.656317
3 62.233153
4 61.928832
5 58.161087
6 55.047222
7 54.748671
8 54.578408
9 54.293169
10 53.840319
11 53.620399
12 53.602351
13 53.143918
14 53.089411
15 53.065536
16 52.897364
17 52.431661
18 52.415359
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #63 of 87
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.481 0.516 0.013 +30.14 5.39 0 1 69.76/ 69.76
2 9 0.494 0.988 0.482 +21.40 3.84 14 4 54.29/ 55.05
3 3 0.975 0.515 0.010 +20.89 4.64 10 4 62.23/ 62.66
#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 $$
1 30.139512 1
2 21.404179 4
3 20.886644 4
$$
SET #1 of 12 TRIAL #64 of 87
----------------------------
Search Euler = 210.4 49.9 226.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5084
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5158 (10.35)
Highest Score (Z-score): 62.408 (4.82)
Lowest Score (Z-score): -36.2843 (-4.71)
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 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 0.513 0.971 62.9769 4.87
2 0.410 0.524 0.011 58.0425 4.40
3 0.412 0.526 0.011 57.9362 4.39
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.976906
2 58.042460
3 57.936179
4 57.820431
5 57.589400
6 55.128182
7 54.826129
8 54.545660
9 54.099816
10 53.449993
11 51.494374
12 50.695108
13 50.411123
14 49.518158
15 49.238382
16 49.089918
17 49.078465
18 48.858081
19 48.794939
20 47.658719
21 47.067901
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #64 of 87
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.908 0.513 0.971 +27.13 4.87 0 1 62.98/ 62.98
2 9 0.222 0.192 0.141 +23.43 4.02 12 3 54.10/ 57.82
3 3 0.412 0.526 0.011 +23.38 4.39 10 3 57.94/ 58.04
#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 $$
1 27.133161 1
2 23.425011 3
3 23.378299 3
$$
SET #1 of 12 TRIAL #65 of 87
----------------------------
Search Euler = 299.3 75.2 341.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.9675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.326 (10.27)
Highest Score (Z-score): 63.1511 (4.95)
Lowest Score (Z-score): -27.6052 (-3.89)
Finding symmetry equivalents...
Done
723 unique interpolated peaks in FTF
Storing points...
Done
723 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.637 0.857 0.807 64.1504 5.04
2 0.640 0.861 0.808 64.0154 5.03
3 0.397 0.662 0.636 52.7688 3.94
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.150401
2 64.015434
3 52.768810
4 52.652020
5 52.516151
6 51.771670
7 50.242568
8 49.493733
9 49.043700
10 49.036984
11 47.577812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #65 of 87
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.637 0.857 0.807 +28.21 5.04 0 2 64.15/ 64.15
2 6 0.163 0.010 0.495 +17.27 3.84 14 1 51.77/ 51.77
3 3 0.397 0.662 0.636 +16.59 3.94 6 1 52.77/ 52.77
#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 $$
1 28.214915 2
2 17.269988 1
3 16.591626 1
$$
SET #1 of 12 TRIAL #66 of 87
----------------------------
Search Euler = 256.6 70.3 178.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.5127
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4698 (10.49)
Highest Score (Z-score): 52.7928 (4.03)
Lowest Score (Z-score): -39.5781 (-4.77)
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 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 0.872 0.995 0.288 53.6527 4.12
2 0.872 0.994 0.288 53.4982 4.10
3 0.839 0.980 0.515 49.0231 3.67
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.652656
2 53.498174
3 49.023052
4 48.371604
5 47.123152
6 46.831275
7 46.728131
8 46.348857
9 46.236462
10 46.159545
11 46.095589
12 46.066108
13 46.045038
14 46.015058
15 44.927706
16 44.882948
17 44.063012
18 43.779321
19 43.644881
20 43.353113
21 43.282492
22 43.240102
23 43.214526
24 43.080557
25 43.050872
26 42.996897
27 42.976996
28 42.797413
29 42.667076
30 42.562292
31 42.553495
32 42.535997
33 42.333149
34 41.873696
35 41.618386
36 41.458562
37 41.314331
38 40.895628
39 40.861539
40 40.758760
41 40.737604
42 40.525720
43 40.522623
44 40.521543
45 40.465771
46 40.464263
47 40.408138
48 40.341749
49 40.209994
50 40.060014
51 39.906605
52 39.817398
53 39.809109
54 39.780597
55 39.749884
56 39.726820
57 39.722638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #66 of 87
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.872 0.994 0.288 +17.25 4.10 0 2 53.50/ 53.65
2 5 0.325 0.818 0.639 +15.06 3.49 15 1 47.12/ 47.12
3 11 0.576 0.852 0.649 +14.06 3.40 12 2 46.10/ 46.10
#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 $$
1 17.251559 2
2 15.064646 1
3 14.064887 2
$$
SET #1 of 12 TRIAL #67 of 87
----------------------------
Search Euler = 148.6 50.5 308.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0248
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6497 (10.04)
Highest Score (Z-score): 60.7136 (4.69)
Lowest Score (Z-score): -26.8791 (-4.04)
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 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 0.114 0.527 0.985 61.1511 4.73
2 0.104 0.337 0.072 55.6903 4.19
3 0.105 0.339 0.072 55.6363 4.18
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.151063
2 55.690336
3 55.636320
4 55.598906
5 55.430191
6 53.758722
7 53.438583
8 52.380311
9 52.096485
10 51.882691
11 50.675072
12 50.413952
13 50.108992
14 50.040016
15 49.714604
16 48.864298
17 48.821353
18 48.814843
19 48.230076
20 48.016823
21 47.923831
22 46.475031
23 46.223232
24 46.116890
25 46.019632
26 45.905475
27 45.823852
28 45.797928
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #67 of 87
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.114 0.527 0.985 +26.60 4.73 0 1 61.15/ 61.15
2 4 0.101 0.339 0.076 +21.50 4.18 5 4 55.60/ 55.69
3 8 0.379 0.965 0.752 +20.50 3.86 12 1 52.38/ 52.38
#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 $$
1 26.598289 1
2 21.501439 4
3 20.497945 1
$$
SET #1 of 12 TRIAL #68 of 87
----------------------------
Search Euler = 16.2 149.5 96.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9037
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8652 (10.40)
Highest Score (Z-score): 58.2379 (4.46)
Lowest Score (Z-score): -26.4953 (-3.69)
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 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 0.485 0.030 0.487 58.3988 4.47
2 0.483 0.025 0.483 58.2612 4.46
3 0.482 0.025 0.484 58.0884 4.44
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.398798
2 58.261174
3 58.088415
4 57.636261
5 54.602898
6 54.052921
7 54.044045
8 53.150108
9 52.655452
10 52.294509
11 52.280084
12 52.212334
13 52.144326
14 50.639883
15 50.073449
16 49.303753
17 49.282020
18 48.489743
19 48.418412
20 48.401826
21 48.258676
22 47.805701
23 47.726343
24 47.655967
25 47.500639
26 47.468961
27 46.915494
28 46.893522
29 46.884609
30 46.585411
31 46.550592
32 46.470175
33 46.348395
34 46.248689
35 46.168090
36 46.156209
37 45.668987
38 45.557266
39 45.386250
40 45.359173
41 45.324330
42 45.224231
43 45.185334
44 45.147166
45 45.036014
46 44.949993
47 44.782976
48 44.696474
49 44.613394
50 44.486682
51 44.057802
52 43.844639
53 43.830977
54 43.585881
55 43.504497
56 43.490778
57 43.381068
58 43.356324
59 43.309761
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #68 of 87
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.482 0.025 0.484 +26.86 4.44 0 4 58.09/ 58.40
2 5 0.165 0.541 0.991 +19.32 4.11 14 1 54.60/ 54.60
3 12 0.850 0.527 0.630 +17.55 3.88 9 2 52.21/ 52.21
#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 $$
1 26.857177 4
2 19.316833 1
3 17.552226 2
$$
SET #1 of 12 TRIAL #69 of 87
----------------------------
Search Euler = 338.8 148.9 68.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4683
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0453 (10.00)
Highest Score (Z-score): 61.1152 (4.61)
Lowest Score (Z-score): -25.5769 (-4.06)
Finding symmetry equivalents...
Done
729 unique interpolated peaks in FTF
Storing points...
Done
729 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.387 0.699 0.991 61.6430 4.66
2 0.539 0.920 0.584 58.4120 4.34
3 0.538 0.918 0.583 58.3274 4.33
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.643004
2 58.412020
3 58.327416
4 55.882632
5 55.361896
6 55.297419
7 55.122732
8 53.819836
9 53.642927
10 53.501077
11 53.239179
12 53.044221
13 52.276571
14 51.866928
15 51.452049
16 51.066219
17 50.647265
18 50.303183
19 49.957989
20 49.565132
21 49.438997
22 49.421351
23 49.378315
24 49.310468
25 49.295453
26 49.144338
27 49.088942
28 48.763985
29 48.677869
30 48.618568
31 48.092706
32 47.074915
33 47.010098
34 46.569432
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #69 of 87
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.387 0.699 0.991 +28.14 4.66 0 1 61.64/ 61.64
2 5 0.312 0.942 0.612 +20.02 4.03 13 3 55.36/ 55.36
3 3 0.538 0.918 0.583 +19.25 4.33 13 3 58.33/ 58.41
#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 $$
1 28.143109 1
2 20.019246 3
3 19.248895 3
$$
SET #1 of 12 TRIAL #70 of 87
----------------------------
Search Euler = 39.9 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1164 (10.22)
Highest Score (Z-score): 59.7449 (4.66)
Lowest Score (Z-score): -29.2223 (-4.05)
Finding symmetry equivalents...
Done
701 unique interpolated peaks in FTF
Storing points...
Done
701 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.814 0.490 0.002 60.4585 4.73
2 0.397 0.993 0.995 56.3324 4.33
3 0.835 0.507 0.011 56.3316 4.33
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.458483
2 56.332369
3 56.331581
4 56.307036
5 55.137606
6 52.877899
7 52.459343
8 51.191933
9 50.958961
10 50.920024
11 49.259550
12 49.080363
13 48.884829
14 48.086128
15 47.792862
16 47.643330
17 46.895887
18 46.697798
19 46.583686
20 46.538808
21 46.247107
22 46.168499
23 45.716316
24 45.715280
25 45.440531
26 45.427964
27 45.357172
28 44.981823
29 44.931702
30 44.890482
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #70 of 87
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.814 0.490 0.002 +25.68 4.73 0 2 60.46/ 60.46
2 5 0.292 0.025 0.475 +21.42 4.21 14 2 55.14/ 55.14
3 6 0.179 0.510 0.990 +17.32 3.99 7 2 52.88/ 52.88
#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 $$
1 25.677731 2
2 21.420735 2
3 17.321057 2
$$
SET #1 of 12 TRIAL #71 of 87
----------------------------
Search Euler = 167.7 37.3 275.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9431
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.492 (10.02)
Highest Score (Z-score): 58.2838 (4.47)
Lowest Score (Z-score): -25.508 (-3.89)
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 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 0.425 0.033 0.488 58.8106 4.52
2 0.424 0.033 0.489 58.7093 4.51
3 0.316 0.513 0.985 57.5683 4.40
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.810610
2 58.709325
3 57.568298
4 57.512386
5 57.388957
6 56.235344
7 55.860004
8 55.635323
9 54.361713
10 54.239576
11 53.737556
12 53.567079
13 53.556487
14 53.426126
15 53.273087
16 51.915894
17 51.856771
18 51.794170
19 51.375485
20 50.704727
21 49.782314
22 48.698310
23 48.585516
24 48.237190
25 48.162525
26 48.114348
27 47.978384
28 46.905706
29 46.736585
30 46.559234
31 46.461374
32 45.889795
33 45.746247
34 45.112598
35 44.779430
36 44.657360
37 44.564230
38 44.318772
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #71 of 87
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.409 0.009 0.476 +23.19 4.26 0 3 56.24/ 58.81
2 3 0.316 0.513 0.985 +22.82 4.40 14 1 57.57/ 57.57
3 4 0.622 0.516 0.993 +22.68 4.39 14 2 57.51/ 57.51
#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 $$
1 23.189957 3
2 22.816490 1
3 22.677340 2
$$
SET #1 of 12 TRIAL #72 of 87
----------------------------
Search Euler = 68.2 103.0 159.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3424
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4811 (10.00)
Highest Score (Z-score): 54.8566 (4.34)
Lowest Score (Z-score): -28.8657 (-4.04)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.801 0.097 0.046 55.0677 4.36
2 0.805 0.100 0.047 54.5292 4.31
3 0.780 0.079 0.034 52.1346 4.07
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.067731
2 54.529150
3 52.134589
4 51.483027
5 51.230724
6 51.117632
7 50.750609
8 50.307102
9 49.056512
10 49.040125
11 48.722242
12 48.505395
13 48.061568
14 47.748424
15 47.663979
16 47.623206
17 47.437975
18 47.273424
19 46.361876
20 45.626402
21 45.529931
22 45.407847
23 45.328763
24 45.182602
25 45.108178
26 45.072643
27 44.565780
28 44.294603
29 44.054105
30 44.007960
31 43.811562
32 43.607099
33 43.485997
34 43.431145
35 43.230144
36 43.186166
37 43.102260
38 42.830309
39 42.552512
40 41.782642
41 41.782516
42 41.524224
43 41.520710
44 41.446406
45 41.362545
46 41.191000
47 41.119192
48 41.109417
49 41.040996
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #72 of 87
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.733 0.881 0.940 +21.84 3.96 0 1 51.12/ 51.12
2 11 0.572 0.724 0.141 +18.92 3.72 7 2 48.72/ 48.72
3 4 0.769 0.460 0.312 +18.65 4.00 14 1 51.48/ 51.48
#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 $$
1 21.844479 1
2 18.916205 2
3 18.650874 1
$$
SET #1 of 12 TRIAL #73 of 87
----------------------------
Search Euler = 14.2 146.3 101.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6483
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9289 (10.47)
Highest Score (Z-score): 57.4714 (4.44)
Lowest Score (Z-score): -28.9353 (-3.81)
Finding symmetry equivalents...
Done
776 unique interpolated peaks in FTF
Storing points...
Done
776 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.168 0.541 0.999 58.3338 4.53
2 0.975 0.520 0.525 57.6983 4.47
3 0.472 0.008 0.495 57.5531 4.45
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.333813
2 57.698250
3 57.553096
4 55.390911
5 54.764036
6 54.532449
7 54.466836
8 53.193520
9 53.036866
10 52.275750
11 52.157938
12 52.003643
13 51.676930
14 51.626907
15 50.863954
16 49.994180
17 49.962042
18 49.015654
19 48.716486
20 48.698524
21 48.653223
22 47.940259
23 47.298098
24 47.216216
25 46.855067
26 46.766885
27 46.245401
28 45.938766
29 45.574588
30 45.513270
31 45.198293
32 45.124287
33 45.093855
34 45.077437
35 44.530142
36 44.518751
37 44.485161
38 44.459725
39 44.451176
40 44.415324
41 44.327372
42 44.122354
43 43.941266
44 43.618100
45 43.584477
46 43.488480
47 43.454700
48 43.299477
49 43.209015
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #73 of 87
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.472 0.008 0.495 +25.13 4.45 0 1 57.55/ 57.55
2 2 0.975 0.520 0.525 +22.55 4.47 10 1 57.70/ 57.70
3 1 0.168 0.541 0.999 +21.70 4.53 14 1 58.33/ 58.33
#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 $$
1 25.131796 1
2 22.549676 1
3 21.703729 1
$$
SET #1 of 12 TRIAL #74 of 87
----------------------------
Search Euler = 134.6 55.6 317.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7059 (10.01)
Highest Score (Z-score): 57.1023 (4.44)
Lowest Score (Z-score): -33.2773 (-4.59)
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 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 0.327 0.505 0.993 58.1394 4.54
2 0.330 0.507 0.994 57.2973 4.46
3 0.119 0.533 0.977 56.8497 4.41
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.139443
2 57.297336
3 56.849690
4 50.788614
5 50.665495
6 50.447321
7 50.289009
8 49.630446
9 49.255394
10 49.138531
11 49.034161
12 48.730503
13 48.168157
14 47.961973
15 47.872326
16 47.621936
17 47.395001
18 47.195285
19 47.079289
20 47.047343
21 46.644751
22 46.630849
23 46.426755
24 46.185005
25 46.137765
26 45.799019
27 45.558910
28 45.483447
29 45.187122
30 44.234832
31 44.043125
32 44.003431
33 43.679745
34 43.577711
35 43.403343
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #74 of 87
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.119 0.533 0.977 +23.42 4.41 0 1 56.85/ 56.85
2 1 0.327 0.505 0.993 +23.07 4.54 5 2 58.14/ 58.14
3 11 0.918 0.450 0.122 +16.50 3.63 6 2 49.03/ 49.14
#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 $$
1 23.419723 1
2 23.074516 2
3 16.504412 2
$$
SET #1 of 12 TRIAL #75 of 87
----------------------------
Search Euler = 293.4 60.7 344.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2554
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4203 (10.04)
Highest Score (Z-score): 57.1759 (4.36)
Lowest Score (Z-score): -28.5863 (-4.18)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.613 0.507 0.012 57.5198 4.39
2 0.644 0.300 0.969 51.6085 3.80
3 0.843 0.552 0.014 50.5025 3.69
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.519831
2 51.608518
3 50.502504
4 50.428357
5 48.586859
6 48.363701
7 48.201557
8 47.446479
9 47.351241
10 47.326343
11 47.320178
12 47.136662
13 46.842247
14 46.240942
15 45.867723
16 45.779640
17 45.752939
18 45.498930
19 45.387847
20 45.325751
21 45.261966
22 45.261758
23 45.103798
24 44.964430
25 44.623239
26 44.347715
27 44.330679
28 44.297444
29 44.241075
30 44.023697
31 43.795583
32 43.703346
33 43.409777
34 43.214381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #75 of 87
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.613 0.507 0.012 +19.83 4.39 0 1 57.52/ 57.52
2 2 0.644 0.300 0.969 +15.85 3.80 5 1 51.61/ 51.61
3 4 0.839 0.546 0.012 +15.49 3.68 4 2 50.43/ 50.50
#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 $$
1 19.829480 1
2 15.845234 1
3 15.486792 2
$$
SET #1 of 12 TRIAL #76 of 87
----------------------------
Search Euler = 307.0 63.8 155.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5458
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.2751 (10.48)
Highest Score (Z-score): 50.5119 (3.94)
Lowest Score (Z-score): -34.9104 (-4.22)
Finding symmetry equivalents...
Done
753 unique interpolated peaks in FTF
Storing points...
Done
753 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.592 0.908 0.591 50.8437 3.97
2 0.574 0.897 0.582 49.5771 3.85
3 0.611 0.930 0.596 48.9664 3.79
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.843744
2 49.577148
3 48.966423
4 48.453729
5 48.114736
6 47.396400
7 47.315197
8 46.092389
9 45.768100
10 45.695004
11 45.642139
12 45.535537
13 45.523345
14 44.560006
15 44.500672
16 44.343005
17 44.280665
18 44.261464
19 44.181045
20 44.090338
21 43.862493
22 43.840202
23 43.778369
24 43.320087
25 43.304622
26 43.206253
27 43.093437
28 43.077133
29 43.027460
30 42.870404
31 42.802729
32 42.775266
33 42.759495
34 42.446897
35 42.368455
36 42.291773
37 42.005900
38 41.921070
39 41.838746
40 41.704747
41 41.464659
42 40.911663
43 40.883699
44 40.523342
45 40.406134
46 40.371537
47 40.322409
48 40.287145
49 40.237054
50 40.233010
51 40.108224
52 40.104855
53 40.099525
54 40.077684
55 39.877855
56 39.757830
57 39.559376
58 39.557967
59 39.205979
60 39.141359
61 39.101684
62 38.955824
63 38.626829
64 38.620176
65 38.596848
66 38.536695
67 38.515336
68 38.506675
69 38.429991
70 38.326841
71 38.298889
72 38.125907
73 38.010236
74 37.833224
75 37.832469
76 37.825666
77 37.779383
78 37.776934
79 37.744206
80 37.653110
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #76 of 87
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.592 0.908 0.591 +16.71 3.97 0 3 50.84/ 50.84
2 7 0.806 0.899 0.573 +14.16 3.63 5 2 47.32/ 47.40
3 13 0.614 0.511 0.205 +12.62 3.46 12 1 45.52/ 45.52
#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 $$
1 16.710044 3
2 14.162008 2
3 12.617184 1
$$
SET #1 of 12 TRIAL #77 of 87
----------------------------
Search Euler = 136.7 135.6 214.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2489
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1197 (10.30)
Highest Score (Z-score): 51.548 (4.02)
Lowest Score (Z-score): -38.5142 (-4.72)
Finding symmetry equivalents...
Done
702 unique interpolated peaks in FTF
Storing points...
Done
702 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.117 0.046 0.041 51.7720 4.04
2 0.138 0.077 0.441 51.0816 3.98
3 0.994 0.035 0.559 47.3976 3.62
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.772008
2 51.081619
3 47.397574
4 47.099462
5 47.078280
6 46.962233
7 46.328006
8 46.209773
9 46.187207
10 46.145973
11 45.962047
12 45.880579
13 45.624021
14 45.577877
15 45.275620
16 44.968497
17 44.852416
18 44.581942
19 44.340424
20 44.301331
21 44.092780
22 43.840243
23 43.760588
24 43.556092
25 43.067833
26 43.055374
27 43.039255
28 42.919730
29 42.797493
30 42.757288
31 42.455111
32 42.386240
33 42.333525
34 42.127148
35 42.023839
36 42.018118
37 41.929179
38 41.872637
39 41.862766
40 41.834404
41 41.711086
42 41.684699
43 41.641710
44 41.076332
45 41.013866
46 40.954394
47 40.934238
48 40.900407
49 40.844986
50 40.813721
51 40.811814
52 40.800985
53 40.786809
54 40.692484
55 40.656561
56 40.478307
57 40.379705
58 40.195081
59 40.144661
60 40.130346
61 40.084633
62 39.991630
63 39.933620
64 39.834235
65 39.713581
66 39.622387
67 39.583955
68 39.521840
69 39.509011
70 39.426325
71 39.387009
72 39.371089
73 39.327253
74 39.203103
75 38.754329
76 38.694475
77 38.649195
78 38.599893
79 38.524626
80 38.416711
81 38.263949
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #77 of 87
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.117 0.046 0.041 +18.65 4.04 0 1 51.77/ 51.77
2 2 0.138 0.077 0.441 +15.65 3.98 11 1 51.08/ 51.08
3 3 0.994 0.035 0.559 +13.55 3.62 13 2 47.40/ 47.40
#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 $$
1 18.652615 1
2 15.651684 1
3 13.550940 2
$$
SET #1 of 12 TRIAL #78 of 87
----------------------------
Search Euler = 230.8 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.5493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0051 (10.29)
Highest Score (Z-score): 55.7248 (4.25)
Lowest Score (Z-score): -31.666 (-4.24)
Finding symmetry equivalents...
Done
719 unique interpolated peaks in FTF
Storing points...
Done
719 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.476 0.504 0.013 56.4873 4.32
2 0.476 0.504 0.013 56.4611 4.32
3 0.251 0.503 0.002 54.0283 4.08
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.487330
2 56.461137
3 54.028279
4 53.919950
5 53.134126
6 52.571437
7 52.134343
8 52.055291
9 51.746963
10 50.132559
11 50.095685
12 50.041051
13 49.308761
14 49.251465
15 49.235917
16 48.383264
17 48.147656
18 48.075103
19 47.185123
20 46.989134
21 46.980111
22 46.824627
23 46.810846
24 46.740203
25 46.613278
26 46.537873
27 46.325655
28 46.324412
29 46.309767
30 46.087793
31 46.084305
32 45.953721
33 45.661585
34 45.583133
35 45.412195
36 45.289494
37 45.203163
38 45.134548
39 44.179053
40 44.173975
41 44.030266
42 43.562806
43 43.505904
44 43.453167
45 43.312851
46 43.230019
47 43.151536
48 42.792142
49 42.740200
50 42.607190
51 42.605990
52 42.593465
53 42.589803
54 42.583990
55 42.406118
56 42.356214
57 42.326779
58 42.319727
59 42.258513
60 42.152905
61 42.106716
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #78 of 87
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 1 0.476 0.504 0.013 +17.24 4.32 0 2 56.49/ 56.49
2 4 0.255 0.505 0.004 +16.91 4.07 5 2 53.92/ 54.03
3 8 0.504 0.999 0.489 +16.78 3.89 14 1 52.06/ 52.06
#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 $$
1 17.238073 2
2 16.910608 2
3 16.775369 1
$$
SET #1 of 12 TRIAL #79 of 87
----------------------------
Search Euler = 227.8 115.8 158.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.631
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.92486 (10.85)
Highest Score (Z-score): 55.6885 (4.50)
Lowest Score (Z-score): -35.8586 (-3.94)
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 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 0.727 0.257 0.049 56.3197 4.55
2 0.728 0.259 0.050 56.1378 4.54
3 0.458 0.890 0.751 52.0158 4.16
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.319687
2 56.137844
3 52.015810
4 48.885166
5 47.545729
6 47.535552
7 47.379728
8 45.986458
9 45.501327
10 45.490431
11 45.353084
12 45.315213
13 45.289913
14 45.214341
15 44.805599
16 43.699888
17 43.524751
18 43.509746
19 42.908004
20 42.744658
21 42.482819
22 42.392326
23 42.133774
24 41.915651
25 41.811531
26 41.803940
27 41.672331
28 40.432051
29 40.328952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #79 of 87
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.728 0.259 0.050 +20.11 4.54 0 2 56.14/ 56.32
2 3 0.458 0.890 0.751 +14.24 4.16 9 1 52.02/ 52.02
3 10 0.513 0.264 0.794 +12.47 3.56 8 3 45.49/ 45.50
#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 $$
1 20.111391 2
2 14.240583 1
3 12.472110 3
$$
SET #1 of 12 TRIAL #80 of 87
----------------------------
Search Euler = 58.2 126.9 169.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6499
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.583 (9.73)
Highest Score (Z-score): 61.3328 (4.91)
Lowest Score (Z-score): -27.5495 (-4.23)
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 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 0.768 0.492 0.992 62.1153 4.99
2 0.778 0.468 0.838 60.9473 4.87
3 0.778 0.467 0.837 60.7664 4.85
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.115335
2 60.947265
3 60.766370
4 54.802384
5 50.414166
6 50.387409
7 49.675864
8 49.609805
9 49.285310
10 48.928478
11 48.857264
12 48.568146
13 48.278979
14 48.277746
15 47.441500
16 47.355759
17 46.403112
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #80 of 87
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.778 0.468 0.838 +27.88 4.87 0 2 60.95/ 60.95
2 1 0.768 0.492 0.992 +26.25 4.99 4 1 62.12/ 62.12
3 9 0.280 0.659 0.123 +18.70 3.67 11 2 49.29/ 49.29
#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 $$
1 27.882239 2
2 26.247587 1
3 18.700846 2
$$
SET #1 of 12 TRIAL #81 of 87
----------------------------
Search Euler = 145.8 134.1 35.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1215
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8075 (10.09)
Highest Score (Z-score): 52.0017 (3.89)
Lowest Score (Z-score): -31.5987 (-4.40)
Finding symmetry equivalents...
Done
765 unique interpolated peaks in FTF
Storing points...
Done
765 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.744 0.480 0.992 52.7599 3.96
2 0.743 0.479 0.991 52.7282 3.96
3 0.508 0.177 0.077 52.4050 3.93
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.759904
2 52.728161
3 52.404966
4 52.247808
5 51.770638
6 51.548277
7 51.327818
8 51.154496
9 50.200144
10 49.251103
11 49.222204
12 49.082540
13 48.662777
14 48.403731
15 48.150538
16 48.111605
17 48.097738
18 47.590738
19 47.357008
20 47.307291
21 47.289037
22 47.195563
23 47.098490
24 46.812119
25 46.230599
26 45.507166
27 44.883411
28 44.596382
29 44.584724
30 44.524318
31 44.478554
32 44.478110
33 44.463376
34 44.209295
35 44.172447
36 43.629068
37 43.464218
38 43.374460
39 43.116558
40 43.087810
41 42.625666
42 42.588089
43 42.200765
44 42.167597
45 42.069061
46 41.991593
47 41.934769
48 41.891206
49 41.880563
50 41.853024
51 41.808548
52 41.781229
53 41.741625
54 41.727877
55 41.595593
56 41.587393
57 41.548158
58 41.533593
59 41.464472
60 41.339821
61 40.903887
62 40.812263
63 40.788535
64 40.748588
65 40.716401
66 40.672054
67 40.612532
68 40.598468
69 40.528505
70 40.487242
71 40.478439
72 40.471196
73 40.468625
74 40.342753
75 40.337088
76 40.313193
77 40.256162
78 40.212393
79 40.186853
80 40.182899
81 40.090944
82 40.082490
83 40.067416
84 40.046289
85 39.933204
86 39.843112
87 39.838983
88 39.806694
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #81 of 87
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.744 0.480 0.992 +18.87 3.96 0 2 52.76/ 52.76
2 4 0.502 0.174 0.071 +15.55 3.91 7 3 52.25/ 52.40
3 6 0.671 0.504 0.633 +14.96 3.84 10 1 51.55/ 51.55
#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 $$
1 18.866008 2
2 15.548182 3
3 14.963805 1
$$
SET #1 of 12 TRIAL #82 of 87
----------------------------
Search Euler = 20.7 27.4 247.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.4774
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.89354 (10.16)
Highest Score (Z-score): 55.7743 (4.52)
Lowest Score (Z-score): -29.4264 (-3.87)
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 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 0.159 0.935 0.150 56.2116 4.56
2 0.626 0.926 0.781 52.1073 4.15
3 0.177 0.955 0.162 51.9045 4.13
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.211559
2 52.107308
3 51.904473
4 51.850923
5 51.703459
6 49.999539
7 47.986063
8 47.179068
9 47.119018
10 46.779752
11 46.134659
12 45.904750
13 45.679877
14 44.307226
15 43.998587
16 43.829329
17 43.766499
18 43.613643
19 43.604337
20 43.318517
21 43.231105
22 43.214539
23 42.720510
24 42.148882
25 41.913991
26 41.697473
27 41.478511
28 41.196436
29 41.193185
30 41.166339
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #82 of 87
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.159 0.935 0.150 +23.26 4.56 0 2 56.21/ 56.21
2 4 0.630 0.930 0.782 +17.87 4.13 14 3 51.85/ 52.11
3 12 0.409 0.095 0.927 +14.36 3.54 8 2 45.90/ 46.13
#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 $$
1 23.255601 2
2 17.866313 3
3 14.360849 2
$$
SET #1 of 12 TRIAL #83 of 87
----------------------------
Search Euler = 304.5 69.6 153.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.277
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.12534 (10.47)
Highest Score (Z-score): 50.3604 (4.03)
Lowest Score (Z-score): -42.8306 (-4.87)
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 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 0.369 0.101 0.905 50.9711 4.09
2 0.486 0.325 0.569 49.8756 3.99
3 0.073 0.330 0.032 47.8273 3.79
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.971127
2 49.875555
3 47.827307
4 45.047627
5 44.850850
6 44.602312
7 44.468934
8 44.397303
9 44.233292
10 44.199228
11 43.001813
12 42.915925
13 42.802228
14 42.714929
15 42.672353
16 42.206291
17 42.107840
18 41.715361
19 41.460334
20 41.431124
21 41.222304
22 41.099801
23 41.049622
24 40.883650
25 40.767924
26 40.548168
27 40.506875
28 40.449291
29 40.208619
30 40.200731
31 40.158428
32 40.149727
33 40.106276
34 40.044563
35 40.042839
36 40.033156
37 39.999204
38 39.893742
39 39.744278
40 39.683744
41 39.679933
42 39.470644
43 39.243147
44 39.206396
45 38.879580
46 38.469676
47 38.325773
48 38.296907
49 38.263789
50 38.154000
51 38.132181
52 38.097955
53 38.004629
54 37.985304
55 37.977109
56 37.943349
57 37.928696
58 37.723525
59 37.647352
60 37.569662
61 37.387941
62 37.368299
63 37.248848
64 37.167442
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #83 of 87
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.369 0.101 0.905 +16.90 4.09 0 1 50.97/ 50.97
2 2 0.486 0.325 0.569 +13.63 3.99 11 1 49.88/ 49.88
3 3 0.073 0.330 0.032 +13.36 3.79 10 2 47.83/ 47.83
#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 $$
1 16.898718 1
2 13.631413 1
3 13.363218 2
$$
SET #1 of 12 TRIAL #84 of 87
----------------------------
Search Euler = 118.2 35.2 335.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2832 (10.11)
Highest Score (Z-score): 56.9007 (4.51)
Lowest Score (Z-score): -27.6134 (-3.85)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.331 0.977 0.490 57.3132 4.55
2 0.326 0.973 0.488 57.0349 4.53
3 0.339 0.982 0.493 57.0287 4.53
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.313241
2 57.034924
3 57.028728
4 56.175845
5 55.893662
6 54.257873
7 54.032038
8 53.409614
9 53.007568
10 52.410672
11 51.426456
12 50.718525
13 50.216757
14 49.884614
15 49.787379
16 49.029224
17 49.006857
18 48.035748
19 48.014255
20 46.332873
21 46.315618
22 46.001754
23 45.964731
24 45.912938
25 45.657870
26 45.613989
27 45.579503
28 45.545862
29 45.341707
30 45.081270
31 44.756670
32 44.695273
33 44.015643
34 43.928216
35 43.916554
36 43.726783
37 43.710846
38 43.473200
39 43.153392
40 43.100032
41 42.731427
42 42.575302
43 42.429228
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #84 of 87
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.603 0.005 0.491 +23.85 4.44 0 3 56.18/ 56.18
2 3 0.339 0.982 0.493 +20.41 4.53 5 5 57.03/ 57.31
3 10 0.643 0.221 0.777 +19.56 4.07 8 2 52.41/ 52.41
#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 $$
1 23.853783 3
2 20.410366 5
3 19.562132 2
$$
SET #1 of 12 TRIAL #85 of 87
----------------------------
Search Euler = 21.8 42.9 241.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0574 (10.23)
Highest Score (Z-score): 55.296 (4.42)
Lowest Score (Z-score): -33.7014 (-4.28)
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 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 0.533 0.950 0.965 56.6914 4.56
2 0.534 0.949 0.964 56.4136 4.53
3 0.533 0.948 0.964 56.2245 4.51
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.691393
2 56.413552
3 56.224472
4 54.757798
5 52.611038
6 47.893152
7 47.754792
8 45.619909
9 45.453134
10 45.235404
11 45.204125
12 43.940786
13 43.903699
14 43.632180
15 43.597962
16 43.440817
17 43.376957
18 43.284728
19 43.074280
20 42.244258
21 42.091258
22 42.063858
23 41.943128
24 41.614609
25 41.550212
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #85 of 87
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.251 0.704 0.998 +20.37 4.37 0 1 54.76/ 54.76
2 1 0.533 0.950 0.965 +19.47 4.56 6 4 56.69/ 56.69
3 7 0.389 0.024 0.883 +14.42 3.68 7 2 47.75/ 47.89
#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 $$
1 20.374656 1
2 19.465262 4
3 14.421411 2
$$
SET #1 of 12 TRIAL #86 of 87
----------------------------
Search Euler = 224.0 141.2 131.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.3448
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.51121 (10.48)
Highest Score (Z-score): 56.8226 (4.51)
Lowest Score (Z-score): -37.1991 (-4.45)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.477 0.496 0.007 57.5519 4.58
2 0.498 0.989 0.485 54.5614 4.30
3 0.497 0.988 0.483 54.3375 4.28
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.551894
2 54.561401
3 54.337525
4 52.382511
5 52.354635
6 50.857954
7 50.532820
8 50.335850
9 49.690780
10 48.993175
11 48.918176
12 48.760072
13 48.392251
14 48.256973
15 47.684614
16 47.308654
17 47.184871
18 47.017274
19 46.992943
20 46.450589
21 46.360292
22 46.344614
23 46.336822
24 46.182079
25 46.174364
26 45.832250
27 45.573770
28 45.505415
29 45.333997
30 45.004723
31 44.981570
32 44.867027
33 44.850237
34 44.777515
35 44.585047
36 44.439685
37 44.408019
38 44.054249
39 44.020165
40 43.402015
41 43.374249
42 43.306472
43 42.498677
44 42.399493
45 42.327095
46 42.324561
47 42.322487
48 42.222490
49 42.117849
50 41.954453
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #86 of 87
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.477 0.496 0.007 +19.88 4.58 0 1 57.55/ 57.55
2 2 0.498 0.989 0.485 +17.71 4.30 15 3 54.56/ 54.56
3 4 0.188 0.970 0.976 +16.26 4.09 9 2 52.38/ 52.38
#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 $$
1 19.879450 1
2 17.708925 3
3 16.263902 2
$$
SET #1 of 12 TRIAL #87 of 87
----------------------------
Search Euler = 308.3 64.2 334.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
The LL gain with fixed solutions only is 25.6205
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1817
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4845 (10.00)
Highest Score (Z-score): 59.2594 (4.88)
Lowest Score (Z-score): -26.684 (-3.72)
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 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 0.170 0.866 0.909 60.2963 4.98
2 0.622 0.524 0.993 54.3433 4.38
3 0.624 0.526 0.994 54.1170 4.36
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.296338
2 54.343265
3 54.117030
4 51.222091
5 51.180757
6 47.473276
7 46.225253
8 46.093651
9 46.027780
10 45.712640
11 44.901476
12 44.691383
13 44.680992
14 44.514734
15 44.191047
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 12 TRIAL #87 of 87
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.170 0.866 0.909 +28.73 4.98 0 1 60.30/ 60.30
2 3 0.624 0.526 0.994 +17.77 4.36 11 2 54.12/ 54.34
3 5 0.157 0.680 0.091 +16.85 4.07 7 2 51.18/ 51.22
#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 $$
1 28.729830 1
2 17.774692 2
3 16.849120 2
$$
-----------------------------
TRANSLATION FUNCTION #2 OF 12
-----------------------------
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Set #2: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 79 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 237.1 63.9 195.9 autoMR
3 55.8 70.8 196.0 autoMR
4 243.5 67.4 188.0 autoMR
5 231.3 58.8 200.0 autoMR
6 49.9 78.5 182.4 autoMR
7 49.3 132.9 149.8 autoMR
8 132.9 42.4 319.5 autoMR
9 117.8 109.8 11.8 autoMR
10 297.6 104.2 9.1 autoMR
11 48.5 72.0 198.7 autoMR
12 118.4 118.0 8.3 autoMR
13 233.2 52.2 200.9 autoMR
14 135.5 47.6 324.3 autoMR
15 115.5 107.6 0.7 autoMR
16 67.2 72.5 184.1 autoMR
17 229.4 138.4 145.8 autoMR
18 137.9 44.2 310.0 autoMR
19 59.5 99.1 167.0 autoMR
20 118.4 114.8 359.1 autoMR
21 242.2 80.3 186.8 autoMR
22 326.6 147.9 55.6 autoMR
23 46.2 44.1 214.8 autoMR
24 232.5 134.3 153.4 autoMR
25 45.5 75.5 191.3 autoMR
26 229.6 65.2 198.9 autoMR
27 131.6 134.3 35.3 autoMR
28 220.6 137.4 143.0 autoMR
29 205.8 140.8 117.8 autoMR
30 41.3 136.6 140.1 autoMR
31 301.2 80.0 346.2 autoMR
32 131.7 126.3 21.3 autoMR
33 303.1 87.0 344.6 autoMR
34 324.0 141.7 51.0 autoMR
35 137.2 130.0 28.8 autoMR
36 42.8 135.3 134.3 autoMR
37 153.0 44.5 303.1 autoMR
38 137.1 127.0 35.0 autoMR
39 216.4 146.8 126.9 autoMR
40 128.0 39.0 328.7 autoMR
41 127.4 51.0 334.2 autoMR
42 331.7 154.1 62.3 autoMR
43 113.6 98.6 6.4 autoMR
44 223.6 29.8 218.5 autoMR
45 251.0 66.3 185.2 autoMR
46 36.8 34.8 227.6 autoMR
47 51.5 90.5 179.2 autoMR
48 153.5 37.6 295.3 autoMR
49 39.8 50.9 213.6 autoMR
50 215.6 52.0 215.8 autoMR
51 16.2 149.5 96.5 autoMR
52 319.8 147.1 41.2 autoMR
53 56.5 129.6 159.0 autoMR
54 39.9 138.4 145.8 autoMR
55 14.2 146.3 101.0 autoMR
56 145.8 134.1 35.7 autoMR
57 230.8 136.6 140.1 autoMR
58 152.5 27.0 289.9 autoMR
59 130.2 126.9 35.2 autoMR
60 213.3 141.6 134.0 autoMR
61 29.6 140.5 126.0 autoMR
62 109.0 115.8 13.6 autoMR
63 337.0 134.9 48.7 autoMR
64 57.1 46.6 204.4 autoMR
65 232.0 122.5 158.4 autoMR
66 152.8 43.4 292.0 autoMR
67 340.9 126.9 49.6 autoMR
68 163.0 43.9 294.8 autoMR
69 224.0 141.2 131.8 autoMR
70 146.6 147.9 55.6 autoMR
71 148.6 50.5 308.3 autoMR
72 167.7 37.3 275.1 autoMR
73 297.2 72.8 347.8 autoMR
74 162.9 41.2 283.9 autoMR
75 227.8 115.8 158.3 autoMR
76 226.9 88.0 150.9 autoMR
77 354.1 29.3 263.7 autoMR
78 24.2 36.1 244.4 autoMR
79 293.0 97.3 9.5 autoMR
SET #2 of 12 TRIAL #1 of 79
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 89.6987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 24.7774 (10.42)
Highest Score (Z-score): 66.1768 (3.97)
Lowest Score (Z-score): -16.349 (-3.95)
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 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 0.901 0.509 0.488 66.9048 4.04
2 0.904 0.936 0.091 65.9029 3.95
3 0.379 0.014 0.520 65.6631 3.92
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.904837
2 65.902948
3 65.663088
4 64.293812
5 64.064852
6 63.438089
7 63.120565
8 62.994695
9 61.802168
10 61.712449
11 61.656283
12 61.615540
13 61.590935
14 61.493823
15 61.241221
16 60.823369
17 60.822536
18 60.788910
19 60.640110
20 60.443111
21 60.436067
22 60.281116
23 60.153796
24 60.067332
25 60.036013
26 59.798786
27 59.411223
28 59.189757
29 59.169059
30 59.095777
31 59.055483
32 58.932247
33 58.400091
34 58.298995
35 58.033251
36 57.889595
37 57.850912
38 57.802030
39 57.764702
40 57.762565
41 57.702640
42 57.689285
43 57.589131
44 57.575725
45 57.390120
46 57.345422
47 57.211188
48 57.211164
49 57.133927
50 56.864206
51 56.854663
52 56.773050
53 56.537426
54 56.081916
55 56.060110
56 55.975102
57 55.921074
58 55.837958
59 55.766665
60 55.700995
61 55.678769
62 55.645549
63 55.565446
64 55.524099
65 55.293615
66 55.213646
67 54.869150
68 54.789447
69 54.429825
70 54.310480
71 54.270675
72 54.265299
73 54.105135
74 53.990473
75 53.789944
76 53.717039
77 53.664137
78 53.497453
79 53.469819
80 53.459537
81 53.394343
82 53.388567
83 53.362688
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #1 of 79
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #1 of 79
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.379 0.014 0.520 +27.07 3.92 0 2 65.66/ 65.66
2 2 0.904 0.936 0.091 +25.39 3.95 14 2 65.90/ 65.90
3 8 0.346 0.517 0.144 +25.03 3.67 13 1 62.99/ 62.99
#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 $$
1 27.065250 2
2 25.390739 2
3 25.025679 1
$$
SET #2 of 12 TRIAL #2 of 79
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.7408
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.5086 (10.06)
Highest Score (Z-score): 66.252 (4.35)
Lowest Score (Z-score): -18.454 (-4.07)
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 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 0.010 0.017 0.000 67.2329 4.45
2 0.012 0.018 0.001 66.9815 4.42
3 0.239 0.020 0.507 65.9365 4.32
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.232898
2 66.981512
3 65.936549
4 63.479817
5 63.200655
6 61.923351
7 61.638692
8 61.409647
9 59.914773
10 59.708845
11 59.682168
12 59.444949
13 57.148281
14 57.060130
15 56.573383
16 56.563781
17 56.209951
18 56.023461
19 55.868827
20 55.662443
21 55.522810
22 55.154461
23 54.752026
24 54.663114
25 54.623463
26 54.289206
27 54.201706
28 53.879122
29 53.844604
30 53.767147
31 53.735507
32 53.512632
33 53.497645
34 53.437588
35 52.989055
36 52.870576
37 52.825328
38 52.805905
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #2 of 79
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #2 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.239 0.020 0.507 +29.47 4.32 0 1 65.94/ 65.94
2 2 0.012 0.018 0.001 +28.31 4.42 14 2 66.98/ 67.23
3 7 0.733 0.010 0.521 +28.03 3.89 10 2 61.64/ 63.20
#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 $$
1 29.470076 1
2 28.311669 2
3 28.032993 2
$$
SET #2 of 12 TRIAL #3 of 79
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.9517
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.7151 (10.54)
Highest Score (Z-score): 70.8725 (4.66)
Lowest Score (Z-score): -21.2441 (-4.08)
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 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 0.425 0.989 0.003 71.2223 4.70
2 0.424 0.987 0.002 71.0011 4.68
3 0.904 0.503 0.491 69.0587 4.49
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.222271
2 71.001113
3 69.058669
4 65.683409
5 64.797524
6 64.782896
7 64.749053
8 63.430225
9 63.241660
10 62.959604
11 62.798591
12 62.775867
13 62.747654
14 62.124355
15 62.095971
16 62.031850
17 61.965752
18 61.059107
19 60.893643
20 58.732932
21 58.703538
22 58.702954
23 58.058063
24 57.872972
25 57.682494
26 57.458607
27 57.245844
28 57.240813
29 57.212993
30 57.194048
31 56.935418
32 56.150517
33 56.145207
34 56.050770
35 55.890029
36 55.871477
37 55.778213
38 55.631714
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #3 of 79
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #3 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.084 0.959 0.509 +29.27 4.17 0 2 65.68/ 65.68
2 11 0.348 0.486 0.146 +26.77 3.90 14 2 62.80/ 62.80
3 3 0.904 0.503 0.491 +26.46 4.49 8 1 69.06/ 69.06
#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 $$
1 29.272319 2
2 26.774016 2
3 26.459954 1
$$
SET #2 of 12 TRIAL #4 of 79
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.4124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.7833 (10.02)
Highest Score (Z-score): 70.9706 (4.81)
Lowest Score (Z-score): -14.044 (-3.68)
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 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 0.011 0.026 0.016 71.3676 4.85
2 0.750 0.011 0.512 70.7642 4.79
3 0.788 0.848 0.219 61.7879 3.89
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.367650
2 70.764183
3 61.787881
4 61.724273
5 60.641472
6 60.524963
7 59.613099
8 59.508048
9 59.453479
10 59.112593
11 58.944747
12 58.626370
13 58.334873
14 58.093195
15 57.927531
16 57.869361
17 56.277350
18 56.153072
19 55.965399
20 55.889626
21 55.841456
22 55.816362
23 55.675682
24 55.626621
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #4 of 79
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #4 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.750 0.011 0.512 +33.00 4.79 0 1 70.76/ 70.76
2 11 0.318 0.317 0.228 +27.16 3.61 13 2 58.94/ 59.11
3 1 0.011 0.026 0.016 +26.29 4.85 14 1 71.37/ 71.37
#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 $$
1 32.997648 1
2 27.161286 2
3 26.285366 1
$$
SET #2 of 12 TRIAL #5 of 79
---------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.2989
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.6469 (9.93)
Highest Score (Z-score): 67.7413 (4.74)
Lowest Score (Z-score): -26.1254 (-4.71)
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 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 0.349 0.514 0.006 68.0021 4.77
2 0.738 0.010 0.532 61.2296 4.09
3 0.018 0.014 0.991 60.7052 4.03
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.002092
2 61.229627
3 60.705177
4 60.690239
5 60.582643
6 59.058864
7 58.226519
8 58.046906
9 57.893791
10 57.015764
11 56.515667
12 56.493586
13 55.457961
14 55.410465
15 54.695861
16 54.426051
17 54.072255
18 53.960706
19 53.556720
20 53.191263
21 53.107589
22 53.038131
23 52.885091
24 52.822105
25 52.689034
26 52.666828
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #5 of 79
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #5 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.349 0.514 0.006 +32.24 4.77 0 1 68.00/ 68.00
2 2 0.738 0.010 0.532 +29.01 4.09 14 1 61.23/ 61.23
3 4 0.847 0.520 0.003 +24.83 4.03 10 1 60.69/ 60.69
#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 $$
1 32.236117 1
2 29.013436 1
3 24.832163 1
$$
SET #2 of 12 TRIAL #6 of 79
---------------------------
Search Euler = 49.9 78.5 182.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.8186
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.6431 (10.05)
Highest Score (Z-score): 69.8116 (4.89)
Lowest Score (Z-score): -20.7663 (-4.12)
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 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 0.988 0.020 0.483 70.6554 4.98
2 0.210 0.516 0.015 66.5155 4.56
3 0.209 0.515 0.014 66.2713 4.54
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.655359
2 66.515532
3 66.271254
4 65.427341
5 65.414633
6 61.760401
7 61.722428
8 60.324403
9 59.832330
10 58.023305
11 57.666038
12 57.347544
13 57.027654
14 55.991906
15 55.365224
16 55.354064
17 55.124406
18 54.933927
19 54.405498
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #6 of 79
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #6 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.988 0.020 0.483 +34.16 4.98 0 1 70.66/ 70.66
2 2 0.210 0.516 0.015 +31.96 4.56 15 2 66.52/ 66.52
3 4 0.342 0.477 0.152 +30.98 4.46 13 2 65.43/ 65.43
#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 $$
1 34.155983 1
2 31.963850 2
3 30.979168 2
$$
SET #2 of 12 TRIAL #7 of 79
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.2802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0559 (10.03)
Highest Score (Z-score): 67.9978 (4.88)
Lowest Score (Z-score): -18.853 (-3.78)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.522 0.016 0.511 68.3857 4.92
2 0.519 0.014 0.510 68.0783 4.89
3 0.090 0.935 0.082 57.8619 3.87
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.385725
2 68.078271
3 57.861943
4 57.644554
5 57.522095
6 55.433964
7 55.237516
8 55.187896
9 55.025449
10 54.589673
11 54.509320
12 54.434381
13 54.169030
14 54.056567
15 53.996247
16 53.670604
17 53.568148
18 53.419078
19 53.285546
20 53.270390
21 53.243062
22 52.893059
23 52.766448
24 52.396990
25 52.391319
26 52.369582
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #7 of 79
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #7 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.522 0.016 0.511 +27.17 4.92 0 2 68.39/ 68.39
2 6 0.664 0.223 0.787 +22.15 3.63 7 2 55.43/ 55.43
3 3 0.090 0.935 0.082 +21.41 3.87 13 1 57.86/ 57.86
#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 $$
1 27.168052 2
2 22.147341 2
3 21.409782 1
$$
SET #2 of 12 TRIAL #8 of 79
---------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6465
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7935 (10.28)
Highest Score (Z-score): 76.2104 (5.78)
Lowest Score (Z-score): -30.6181 (-4.61)
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 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 0.070 0.524 0.999 77.6350 5.92
2 0.979 0.056 0.003 62.2802 4.42
3 0.982 0.059 0.004 62.2612 4.42
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.635042
2 62.280241
3 62.261166
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #8 of 79
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #8 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.070 0.524 0.999 +38.01 5.92 0 1 77.64/ 77.64
2 3 0.982 0.059 0.004 +22.18 4.42 9 2 62.26/ 62.28
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 38.006596 1
2 22.181578 2
$$
SET #2 of 12 TRIAL #9 of 79
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.4802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.7936 (10.23)
Highest Score (Z-score): 63.9149 (4.41)
Lowest Score (Z-score): -17.6526 (-3.56)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.444 0.482 0.003 64.0061 4.42
2 0.807 0.513 0.506 61.0517 4.13
3 0.465 0.499 0.005 60.4836 4.07
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.006117
2 61.051699
3 60.483587
4 60.118026
5 58.646738
6 58.493524
7 57.462581
8 57.294889
9 57.211304
10 57.136679
11 57.016928
12 56.951339
13 56.749470
14 56.245415
15 56.078611
16 55.900167
17 55.632167
18 54.863502
19 54.746988
20 54.676763
21 53.787526
22 52.997381
23 52.462197
24 52.226703
25 52.077942
26 51.991774
27 51.924609
28 51.810576
29 51.692808
30 51.681705
31 51.043435
32 51.002503
33 50.786969
34 50.741442
35 50.697805
36 50.697033
37 50.696527
38 50.519980
39 50.505906
40 50.497515
41 50.490695
42 50.468363
43 50.424954
44 50.423669
45 50.173041
46 50.002805
47 49.516853
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #9 of 79
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #9 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.767 0.021 0.491 +22.91 4.04 0 1 60.12/ 60.12
2 1 0.444 0.482 0.003 +21.35 4.42 14 2 64.01/ 64.01
3 9 0.999 0.172 0.766 +21.30 3.75 8 2 57.21/ 57.21
#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 $$
1 22.907134 1
2 21.354805 2
3 21.299272 2
$$
SET #2 of 12 TRIAL #10 of 79
----------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1507 (10.07)
Highest Score (Z-score): 74.0635 (5.55)
Lowest Score (Z-score): -18.8408 (-3.67)
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 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 0.339 0.522 0.000 75.2163 5.67
2 0.338 0.522 0.999 74.8666 5.63
3 0.106 0.538 0.998 67.3202 4.88
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.216295
2 74.866644
3 67.320176
4 67.230923
5 64.148117
6 57.118822
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #10 of 79
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #10 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.338 0.522 0.999 +38.40 5.63 0 2 74.87/ 75.22
2 4 0.107 0.538 0.999 +30.07 4.88 5 2 67.23/ 67.32
3 5 0.839 0.527 0.005 +24.58 4.57 10 1 64.15/ 64.15
#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 $$
1 38.401339 2
2 30.066267 2
3 24.576556 1
$$
SET #2 of 12 TRIAL #11 of 79
----------------------------
Search Euler = 48.5 72.0 198.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7671
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8547 (10.33)
Highest Score (Z-score): 66.1985 (4.87)
Lowest Score (Z-score): -27.5906 (-4.20)
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 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 0.410 0.979 0.000 66.8423 4.93
2 0.064 0.949 0.503 60.9425 4.36
3 0.371 0.004 0.530 60.7409 4.34
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.842335
2 60.942490
3 60.740867
4 58.147444
5 57.726960
6 56.918229
7 56.544608
8 55.313004
9 54.242738
10 54.131000
11 54.121086
12 53.604407
13 53.195198
14 52.372378
15 52.054877
16 52.030857
17 51.304900
18 51.118312
19 50.660078
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #11 of 79
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #11 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.064 0.949 0.503 +27.29 4.36 0 2 60.94/ 60.94
2 3 0.371 0.004 0.530 +23.75 4.34 6 1 60.74/ 60.74
3 1 0.410 0.979 0.000 +23.71 4.93 14 1 66.84/ 66.84
#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 $$
1 27.289951 2
2 23.747701 1
3 23.711867 1
$$
SET #2 of 12 TRIAL #12 of 79
----------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.1579
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6512 (10.07)
Highest Score (Z-score): 63.3935 (4.45)
Lowest Score (Z-score): -21.1585 (-3.96)
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 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 0.777 0.020 0.487 63.5694 4.46
2 0.775 0.019 0.486 63.4284 4.45
3 0.037 0.998 0.475 58.7441 3.98
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.569363
2 63.428378
3 58.744137
4 57.148046
5 57.125933
6 57.048279
7 57.003946
8 56.890520
9 56.591784
10 56.358735
11 56.356266
12 55.460234
13 55.426420
14 55.235527
15 55.192006
16 55.147179
17 54.600739
18 53.665645
19 53.464960
20 53.387325
21 53.280832
22 53.030761
23 53.020903
24 52.779721
25 52.596411
26 52.129112
27 51.720715
28 51.572705
29 51.388015
30 51.285288
31 51.260050
32 51.046952
33 51.027348
34 50.920061
35 50.819432
36 50.737690
37 50.729318
38 50.246818
39 50.166477
40 50.048515
41 49.973022
42 49.887138
43 49.875586
44 49.798887
45 49.792281
46 49.731870
47 49.530479
48 49.458131
49 49.339304
50 48.984404
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #12 of 79
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #12 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.493 0.696 0.991 +24.63 3.81 0 2 57.00/ 57.15
2 1 0.777 0.020 0.487 +23.80 4.46 13 2 63.57/ 63.57
3 6 0.019 0.169 0.776 +22.09 3.81 10 3 57.05/ 57.05
#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 $$
1 24.630053 2
2 23.798759 2
3 22.094934 3
$$
SET #2 of 12 TRIAL #13 of 79
----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6096
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.5723 (9.85)
Highest Score (Z-score): 64.2108 (4.53)
Lowest Score (Z-score): -28.0247 (-4.83)
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 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 0.344 0.511 0.010 65.0864 4.62
2 0.341 0.509 0.009 64.9659 4.61
3 0.835 0.511 1.000 63.4963 4.46
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.086375
2 64.965934
3 63.496268
4 63.403498
5 59.888467
6 59.431032
7 59.162281
8 58.755860
9 58.477907
10 57.916443
11 56.624035
12 55.474654
13 55.359379
14 55.267107
15 54.497433
16 54.352568
17 53.673049
18 53.626916
19 53.551688
20 53.458295
21 53.457052
22 53.343597
23 52.903606
24 52.896231
25 52.761614
26 52.689134
27 52.619406
28 52.369946
29 52.291975
30 51.986868
31 51.744807
32 51.727997
33 51.549994
34 51.545053
35 51.452602
36 51.430895
37 51.377548
38 51.026274
39 50.968085
40 50.898746
41 50.721793
42 50.622214
43 50.540167
44 50.517010
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #13 of 79
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #13 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.344 0.511 0.010 +27.09 4.62 0 2 65.09/ 65.09
2 3 0.835 0.511 1.000 +25.63 4.46 10 2 63.50/ 63.50
3 11 0.738 0.007 0.536 +24.73 3.76 14 1 56.62/ 56.62
#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 $$
1 27.086287 2
2 25.628590 2
3 24.727441 1
$$
SET #2 of 12 TRIAL #14 of 79
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.532 (10.40)
Highest Score (Z-score): 67.2826 (5.07)
Lowest Score (Z-score): -33.3998 (-4.61)
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 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 0.044 0.510 0.991 69.0293 5.24
2 0.795 0.508 0.995 63.4015 4.70
3 0.139 0.008 0.498 53.2213 3.72
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.029315
2 63.401507
3 53.221317
4 52.654777
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #14 of 79
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #14 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.044 0.510 0.991 +33.17 5.24 0 1 69.03/ 69.03
2 2 0.795 0.508 0.995 +25.86 4.70 5 1 63.40/ 63.40
3 3 0.139 0.008 0.498 +16.53 3.72 15 1 53.22/ 53.22
#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 $$
1 33.168267 1
2 25.856546 1
3 16.532132 1
$$
SET #2 of 12 TRIAL #15 of 79
----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.5104 (9.97)
Highest Score (Z-score): 61.6707 (4.33)
Lowest Score (Z-score): -23.633 (-4.23)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.465 0.485 0.994 62.1592 4.38
2 0.266 0.511 0.996 57.2990 3.89
3 0.579 0.713 0.656 56.6905 3.83
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.159184
2 57.298993
3 56.690531
4 56.352427
5 56.309314
6 54.672787
7 54.481760
8 53.964665
9 53.828784
10 53.585112
11 53.511204
12 53.407354
13 53.372714
14 52.637952
15 52.511670
16 52.262720
17 51.917013
18 51.887045
19 51.859157
20 51.750117
21 51.524906
22 50.992073
23 50.727314
24 50.355440
25 50.083814
26 49.957164
27 49.850919
28 49.718993
29 49.711956
30 49.675221
31 49.628884
32 49.534617
33 49.502902
34 49.475196
35 49.458372
36 49.314055
37 49.054533
38 49.013450
39 48.953204
40 48.885772
41 48.807074
42 48.615326
43 48.585172
44 48.494448
45 48.466342
46 48.446659
47 48.385276
48 48.355678
49 48.247221
50 47.990098
51 47.987572
52 47.983914
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #15 of 79
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #15 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.465 0.485 0.994 +24.74 4.38 0 1 62.16/ 62.16
2 2 0.266 0.511 0.996 +19.85 3.89 4 1 57.30/ 57.30
3 4 0.854 0.227 0.779 +17.68 3.79 11 1 56.35/ 56.35
#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 $$
1 24.741135 1
2 19.853033 1
3 17.680796 1
$$
SET #2 of 12 TRIAL #16 of 79
----------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5425 (10.33)
Highest Score (Z-score): 60.8832 (4.19)
Lowest Score (Z-score): -25.97 (-4.21)
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 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 0.407 0.026 0.526 61.2620 4.23
2 0.651 0.830 0.208 59.0577 4.02
3 0.614 0.932 0.600 58.7256 3.99
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.262009
2 59.057743
3 58.725643
4 55.953132
5 55.416304
6 55.399973
7 55.347500
8 54.635545
9 54.452389
10 54.329791
11 54.276781
12 54.139522
13 53.954881
14 53.260509
15 52.662555
16 51.660654
17 51.633949
18 51.464746
19 50.996436
20 50.891644
21 50.698924
22 50.599535
23 50.249234
24 50.118803
25 49.914932
26 49.799837
27 49.532175
28 49.513198
29 49.154440
30 49.079805
31 49.063738
32 49.014741
33 48.984718
34 48.925723
35 48.893915
36 48.518797
37 48.504829
38 48.446206
39 48.399989
40 48.277271
41 48.208953
42 48.160960
43 47.992820
44 47.984908
45 47.922733
46 47.779220
47 47.733117
48 47.709674
49 47.617489
50 47.381782
51 47.358903
52 47.316262
53 47.306888
54 47.257664
55 47.254468
56 47.156970
57 47.152316
58 47.101839
59 47.070160
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #16 of 79
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #16 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.614 0.932 0.600 +24.64 3.99 0 2 58.73/ 58.73
2 1 0.407 0.026 0.526 +21.34 4.23 6 1 61.26/ 61.26
3 2 0.651 0.830 0.208 +20.69 4.02 11 1 59.06/ 59.06
#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 $$
1 24.642937 2
2 21.340852 1
3 20.691283 1
$$
SET #2 of 12 TRIAL #17 of 79
----------------------------
Search Euler = 229.4 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.75
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3479 (10.54)
Highest Score (Z-score): 62.4904 (4.57)
Lowest Score (Z-score): -28.8308 (-4.10)
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 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 0.632 0.969 0.935 63.3026 4.65
2 0.627 0.966 0.933 62.6839 4.59
3 0.415 0.500 0.010 60.2405 4.36
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.302600
2 62.683891
3 60.240493
4 52.769621
5 52.394138
6 52.115855
7 51.892482
8 51.686797
9 51.616290
10 51.613247
11 51.070301
12 50.780018
13 50.414108
14 50.266654
15 50.265109
16 49.940171
17 49.919970
18 49.667285
19 49.537027
20 49.137696
21 48.943719
22 48.677846
23 48.275667
24 47.917290
25 47.625307
26 47.589131
27 47.543050
28 47.500721
29 47.486160
30 47.476597
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #17 of 79
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #17 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.415 0.500 0.010 +20.03 4.36 0 1 60.24/ 60.24
2 11 0.394 0.355 0.227 +17.66 3.48 7 2 51.07/ 51.62
3 1 0.632 0.969 0.935 +16.99 4.65 9 2 63.30/ 63.30
#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 $$
1 20.029893 1
2 17.662603 2
3 16.985669 2
$$
SET #2 of 12 TRIAL #18 of 79
----------------------------
Search Euler = 137.9 44.2 310.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6298
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6738 (10.27)
Highest Score (Z-score): 61.2767 (4.54)
Lowest Score (Z-score): -34.0271 (-4.74)
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 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 0.077 0.528 0.000 62.5583 4.66
2 0.577 0.704 0.993 54.2056 3.85
3 0.254 0.324 0.212 53.2612 3.76
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.558315
2 54.205642
3 53.261171
4 53.059365
5 52.973885
6 52.886173
7 52.736861
8 51.656742
9 51.581925
10 51.502793
11 51.160787
12 50.886133
13 50.880961
14 50.862398
15 50.742620
16 50.306512
17 50.276141
18 50.213782
19 50.143510
20 50.118746
21 49.977798
22 49.824531
23 49.775453
24 49.753923
25 49.672867
26 49.660182
27 49.446438
28 48.919380
29 48.754673
30 48.611898
31 48.593993
32 48.513531
33 48.128644
34 48.071676
35 47.928572
36 47.841556
37 47.389269
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #18 of 79
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #18 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.077 0.528 0.000 +22.56 4.66 0 1 62.56/ 62.56
2 2 0.577 0.704 0.993 +19.51 3.85 9 1 54.21/ 54.21
3 3 0.254 0.324 0.212 +19.07 3.76 9 2 53.26/ 53.26
#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 $$
1 22.564790 1
2 19.510278 1
3 19.074362 2
$$
SET #2 of 12 TRIAL #19 of 79
----------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0768
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5685 (10.20)
Highest Score (Z-score): 57.9944 (4.26)
Lowest Score (Z-score): -28.1066 (-4.18)
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 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 0.382 0.202 0.141 58.1759 4.28
2 0.382 0.202 0.140 57.9840 4.26
3 0.932 0.550 0.006 55.9601 4.06
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.175903
2 57.983973
3 55.960096
4 55.942545
5 55.202356
6 54.903517
7 54.894708
8 54.307947
9 54.297017
10 53.886951
11 53.215351
12 50.729961
13 50.614176
14 50.588821
15 50.155738
16 49.198134
17 48.956585
18 48.230940
19 48.095923
20 47.840135
21 46.799070
22 46.589574
23 46.551192
24 46.311534
25 46.199509
26 46.113375
27 45.631426
28 45.610602
29 45.512958
30 45.499589
31 45.351460
32 45.335661
33 45.305412
34 45.281318
35 45.015728
36 45.008923
37 44.758835
38 44.603356
39 44.526513
40 44.512525
41 44.409603
42 44.330632
43 44.311396
44 44.159332
45 44.015974
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #19 of 79
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #19 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.382 0.202 0.140 +22.31 4.26 0 2 57.98/ 58.18
2 10 0.496 0.501 0.030 +20.58 3.86 7 1 53.89/ 53.89
3 3 0.932 0.550 0.006 +19.80 4.06 12 2 55.96/ 55.96
#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 $$
1 22.309622 2
2 20.580148 1
3 19.796295 2
$$
SET #2 of 12 TRIAL #20 of 79
----------------------------
Search Euler = 118.4 114.8 359.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0797 (9.96)
Highest Score (Z-score): 56.6954 (4.08)
Lowest Score (Z-score): -24.1179 (-4.04)
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 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 0.294 0.494 0.000 57.7015 4.18
2 0.295 0.495 0.001 57.5691 4.17
3 0.462 0.112 0.021 52.2019 3.63
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.701493
2 57.569056
3 52.201860
4 50.838087
5 50.556203
6 50.306862
7 50.294057
8 50.246203
9 49.831473
10 49.593890
11 49.287216
12 49.246842
13 49.155754
14 49.136091
15 49.060695
16 49.012188
17 49.001805
18 48.821008
19 48.807927
20 48.758852
21 48.738094
22 48.710662
23 48.588753
24 48.356107
25 48.197387
26 48.168618
27 48.162601
28 48.060694
29 48.038171
30 47.937329
31 47.923763
32 47.864578
33 47.420823
34 47.340544
35 47.133539
36 47.114369
37 47.090312
38 47.009760
39 46.995241
40 46.877210
41 46.849145
42 46.757110
43 46.660463
44 46.354252
45 46.293911
46 46.280276
47 46.237043
48 46.133369
49 46.110601
50 46.095048
51 46.077562
52 46.060821
53 45.978391
54 45.741757
55 44.995667
56 44.937878
57 44.840484
58 44.684412
59 44.653160
60 44.560618
61 44.539124
62 44.415649
63 44.413604
64 44.390500
65 44.288228
66 44.257781
67 44.230119
68 44.229866
69 44.177786
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #20 of 79
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #20 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.294 0.494 0.000 +20.77 4.18 0 2 57.70/ 57.70
2 7 0.499 0.482 0.000 +16.84 3.44 4 2 50.29/ 50.31
3 3 0.462 0.112 0.021 +15.28 3.63 10 1 52.20/ 52.20
#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 $$
1 20.773604 2
2 16.844758 2
3 15.276524 1
$$
SET #2 of 12 TRIAL #21 of 79
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6446
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5402 (9.99)
Highest Score (Z-score): 58.4425 (4.19)
Lowest Score (Z-score): -22.5502 (-3.91)
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 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 0.310 0.301 0.233 58.9718 4.25
2 0.314 0.304 0.234 58.8100 4.23
3 0.943 0.492 0.494 58.6381 4.21
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.971799
2 58.810039
3 58.638113
4 58.072816
5 58.017512
6 56.767276
7 55.937452
8 55.755156
9 55.456362
10 55.058574
11 54.221838
12 54.070750
13 54.059025
14 53.923084
15 52.743947
16 52.726705
17 52.680355
18 52.514864
19 52.413966
20 52.176189
21 52.017086
22 51.835656
23 51.710529
24 51.538335
25 51.467425
26 51.144082
27 51.006687
28 50.809379
29 50.407468
30 50.332589
31 50.289879
32 50.200796
33 50.093009
34 49.979741
35 49.303655
36 49.047591
37 48.830291
38 48.615886
39 48.574815
40 47.854200
41 47.582697
42 47.557477
43 47.545238
44 47.398525
45 47.365511
46 47.339567
47 47.253914
48 47.100733
49 47.072627
50 47.039846
51 47.023590
52 46.983756
53 46.950526
54 46.901571
55 46.864653
56 46.569099
57 46.309397
58 46.252037
59 46.245552
60 46.103079
61 46.073668
62 45.997684
63 45.916517
64 45.567565
65 45.478586
66 45.382154
67 45.373141
68 45.228294
69 45.185958
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #21 of 79
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #21 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.310 0.301 0.233 +27.50 4.25 0 2 58.97/ 58.97
2 4 0.218 0.998 0.501 +24.61 4.16 10 2 58.07/ 58.07
3 3 0.943 0.492 0.494 +22.21 4.21 12 1 58.64/ 58.64
#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 $$
1 27.499047 2
2 24.613749 2
3 22.206887 1
$$
SET #2 of 12 TRIAL #22 of 79
----------------------------
Search Euler = 326.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7932
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1455 (9.78)
Highest Score (Z-score): 56.712 (4.05)
Lowest Score (Z-score): -25.401 (-4.35)
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 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 0.141 0.527 0.999 57.6797 4.15
2 0.473 0.794 0.832 52.3560 3.60
3 0.476 0.797 0.833 52.1456 3.58
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.679697
2 52.355954
3 52.145551
4 52.080536
5 51.955810
6 51.930236
7 51.720519
8 51.187666
9 51.009992
10 50.971229
11 50.890534
12 50.786643
13 50.633529
14 50.543207
15 50.498231
16 50.450647
17 50.444380
18 50.368308
19 50.110561
20 49.920788
21 49.856207
22 49.824664
23 49.479030
24 49.413261
25 49.331143
26 49.290692
27 48.697404
28 48.590483
29 48.562437
30 48.541344
31 48.512927
32 48.404480
33 48.122300
34 48.042945
35 47.998032
36 47.878501
37 47.813410
38 47.673400
39 47.623088
40 47.497804
41 47.436070
42 47.239975
43 47.129789
44 47.056704
45 46.263853
46 46.037146
47 46.028534
48 45.895988
49 45.658939
50 45.527473
51 45.465671
52 45.430435
53 45.307057
54 45.226568
55 45.023760
56 44.999796
57 44.731475
58 44.583096
59 44.560167
60 44.523634
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #22 of 79
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #22 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.141 0.527 0.999 +21.23 4.15 0 1 57.68/ 57.68
2 39 0.430 0.531 0.037 +18.01 3.12 6 2 47.62/ 47.67
3 14 0.074 0.839 0.222 +17.22 3.42 9 1 50.54/ 50.54
#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 $$
1 21.233282 1
2 18.005904 2
3 17.220381 1
$$
SET #2 of 12 TRIAL #23 of 79
----------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.0862
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7807 (9.74)
Highest Score (Z-score): 65.1348 (4.86)
Lowest Score (Z-score): -25.0745 (-4.40)
Finding symmetry equivalents...
Done
787 unique interpolated peaks in FTF
Storing points...
Done
787 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.972 0.506 0.973 65.7220 4.92
2 0.972 0.505 0.973 65.6103 4.91
3 0.778 0.491 0.005 64.9884 4.85
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.721953
2 65.610293
3 64.988368
4 56.085210
5 52.525462
6 52.242152
7 51.782224
8 51.745759
9 51.563492
10 51.536050
11 51.514110
12 51.501763
13 51.416567
14 51.358594
15 51.055864
16 50.995613
17 50.751846
18 50.577909
19 50.382795
20 50.201952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #23 of 79
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #23 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.972 0.505 0.973 +31.49 4.91 0 2 65.61/ 65.72
2 3 0.778 0.491 0.005 +28.66 4.85 4 1 64.99/ 64.99
3 4 0.598 0.027 0.511 +20.11 3.93 13 1 56.09/ 56.09
#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 $$
1 31.488923 2
2 28.663325 1
3 20.113065 1
$$
SET #2 of 12 TRIAL #24 of 79
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.198
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0456 (10.45)
Highest Score (Z-score): 60.0216 (4.30)
Lowest Score (Z-score): -28.9677 (-4.21)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.912 0.505 0.990 60.8636 4.38
2 0.429 0.510 0.015 60.3047 4.33
3 0.426 0.507 0.014 60.0733 4.31
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.863606
2 60.304701
3 60.073280
4 57.485576
5 57.449534
6 54.211475
7 54.101943
8 52.475846
9 51.568542
10 51.216836
11 50.951477
12 50.941481
13 50.786967
14 50.605354
15 50.595724
16 50.025951
17 49.675176
18 49.583852
19 49.570072
20 49.527135
21 49.462727
22 49.243116
23 49.236002
24 49.204973
25 48.789765
26 48.720131
27 48.667529
28 48.541610
29 48.491594
30 48.425147
31 48.255626
32 47.973404
33 47.522091
34 47.321413
35 46.897712
36 46.886866
37 46.879241
38 46.656853
39 46.574242
40 46.570202
41 46.501462
42 46.482832
43 46.462391
44 46.412665
45 46.386204
46 46.382281
47 46.241047
48 46.188576
49 46.103340
50 46.075518
51 45.993108
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #24 of 79
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #24 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.912 0.505 0.990 +20.94 4.38 0 1 60.86/ 60.86
2 7 0.377 0.302 0.042 +20.31 3.74 10 2 54.10/ 54.10
3 2 0.429 0.510 0.015 +19.08 4.33 10 2 60.30/ 60.30
#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 $$
1 20.939994 1
2 20.307987 2
3 19.078863 2
$$
SET #2 of 12 TRIAL #25 of 79
----------------------------
Search Euler = 45.5 75.5 191.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0972
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9119 (9.99)
Highest Score (Z-score): 58.6218 (4.28)
Lowest Score (Z-score): -23.4402 (-3.94)
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 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 0.410 0.963 0.006 59.4918 4.36
2 0.217 0.518 0.023 57.5839 4.17
3 0.361 0.997 0.528 57.4295 4.16
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.491826
2 57.583905
3 57.429547
4 57.359523
5 57.350135
6 57.084525
7 56.923976
8 56.634640
9 56.558849
10 54.678192
11 54.387174
12 52.830430
13 50.947092
14 50.912601
15 50.746924
16 50.663113
17 50.396537
18 50.109323
19 49.573179
20 49.570873
21 49.561848
22 49.339739
23 49.289169
24 49.101594
25 48.708890
26 48.643498
27 48.278373
28 48.228690
29 47.997166
30 46.919883
31 46.823341
32 46.810179
33 46.784507
34 46.713874
35 46.695609
36 46.657336
37 46.592031
38 46.420483
39 46.195023
40 45.934817
41 45.922964
42 45.869180
43 45.828112
44 45.824965
45 45.791622
46 45.758119
47 45.694283
48 45.404402
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #25 of 79
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #25 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.212 0.515 0.019 +24.47 4.15 0 3 57.36/ 57.58
2 3 0.361 0.997 0.528 +22.95 4.16 14 2 57.43/ 57.43
3 12 0.981 0.009 0.485 +21.92 3.70 15 1 52.83/ 52.83
#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 $$
1 24.469371 3
2 22.948398 2
3 21.924809 1
$$
SET #2 of 12 TRIAL #26 of 79
----------------------------
Search Euler = 229.6 65.2 198.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0039
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8174 (10.03)
Highest Score (Z-score): 60.6436 (4.57)
Lowest Score (Z-score): -25.1255 (-3.98)
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 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 0.335 0.515 0.994 61.4363 4.65
2 0.336 0.516 0.995 61.3406 4.64
3 0.582 0.712 0.295 60.6798 4.57
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.436287
2 61.340568
3 60.679825
4 60.649942
5 57.801575
6 54.362587
7 54.273952
8 53.832015
9 53.682097
10 53.601081
11 53.344799
12 52.910156
13 52.815900
14 52.083953
15 51.996557
16 51.174655
17 51.093851
18 50.032931
19 50.006197
20 48.721771
21 48.634577
22 48.098521
23 47.937631
24 47.894797
25 47.783277
26 47.682293
27 47.667668
28 46.849508
29 46.702963
30 46.413726
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #26 of 79
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #26 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.582 0.712 0.295 +27.16 4.57 0 2 60.65/ 60.68
2 1 0.335 0.515 0.994 +23.99 4.65 8 2 61.44/ 61.44
3 5 0.239 0.023 0.503 +23.52 4.28 12 1 57.80/ 57.80
#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 $$
1 27.160308 2
2 23.993184 2
3 23.516573 1
$$
SET #2 of 12 TRIAL #27 of 79
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2134
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9645 (10.30)
Highest Score (Z-score): 57.27 (4.21)
Lowest Score (Z-score): -33.8277 (-4.64)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.240 0.834 0.016 57.7654 4.25
2 0.256 0.855 0.028 55.3845 4.02
3 0.219 0.805 0.001 53.8781 3.88
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.765392
2 55.384456
3 53.878107
4 52.875171
5 52.810590
6 52.126923
7 51.991719
8 51.222667
9 51.101984
10 50.949973
11 50.828709
12 50.107976
13 49.529353
14 49.313232
15 49.050440
16 49.014808
17 48.988151
18 48.943036
19 48.874369
20 48.849040
21 48.754342
22 48.588457
23 48.520025
24 48.254231
25 48.250936
26 48.162103
27 48.087541
28 48.006081
29 47.993972
30 47.912302
31 47.877480
32 47.780503
33 47.759987
34 46.819296
35 46.741683
36 46.592539
37 46.469256
38 46.379811
39 46.305573
40 46.215785
41 46.049369
42 45.998497
43 45.935450
44 45.926333
45 45.908011
46 45.888767
47 45.849557
48 45.801816
49 45.773572
50 45.764936
51 45.597001
52 45.467477
53 45.453894
54 45.387509
55 45.374515
56 45.320682
57 45.302799
58 45.283144
59 45.210105
60 44.770940
61 44.757792
62 44.538305
63 44.535303
64 44.516328
65 44.501133
66 44.472277
67 44.289376
68 44.282282
69 44.278946
70 44.274555
71 44.240211
72 44.234281
73 44.192203
74 44.187082
75 44.170250
76 43.920881
77 43.842304
78 43.839508
79 43.609161
80 43.596767
81 43.535027
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #27 of 79
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #27 of 79
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.240 0.834 0.016 +16.64 4.25 0 3 57.77/ 57.77
2 5 0.571 0.912 0.120 +16.34 3.77 6 2 52.81/ 52.88
3 6 0.863 0.079 0.048 +14.15 3.71 11 3 52.13/ 52.13
#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 $$
1 16.636257 3
2 16.342754 2
3 14.150162 3
$$
SET #2 of 12 TRIAL #28 of 79
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8741
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9945 (10.63)
Highest Score (Z-score): 58.1489 (4.34)
Lowest Score (Z-score): -37.2505 (-4.63)
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 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 0.617 0.962 0.937 58.6473 4.39
2 0.624 0.966 0.940 58.6085 4.38
3 0.613 0.961 0.935 58.3466 4.36
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.647287
2 58.608463
3 58.346595
4 58.197380
5 58.060472
6 57.980745
7 57.942975
8 52.788350
9 51.653269
10 50.861272
11 50.812644
12 50.592433
13 50.524872
14 50.000082
15 49.782702
16 49.679920
17 48.909967
18 48.795231
19 48.637575
20 48.485261
21 48.105032
22 48.051670
23 47.814780
24 47.373398
25 47.211574
26 46.415989
27 46.330355
28 46.171082
29 46.155220
30 45.897233
31 45.801367
32 45.792681
33 45.792377
34 45.770560
35 45.677171
36 45.675699
37 45.468704
38 45.326671
39 45.319456
40 44.936110
41 44.843826
42 44.762541
43 44.749787
44 44.721173
45 44.539346
46 44.462390
47 44.309349
48 44.068448
49 44.020126
50 43.983494
51 43.666338
52 43.619419
53 43.599165
54 43.582971
55 43.563305
56 43.503923
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #28 of 79
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #28 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.914 0.516 0.999 +17.63 4.32 0 2 57.98/ 57.98
2 4 0.634 0.969 0.947 +15.88 4.34 10 4 58.20/ 58.65
3 9 0.135 0.035 0.375 +15.30 3.73 12 1 51.65/ 51.65
#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 $$
1 17.630794 2
2 15.882760 4
3 15.303276 1
$$
SET #2 of 12 TRIAL #29 of 79
----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4222
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8227 (10.32)
Highest Score (Z-score): 69.1032 (5.36)
Lowest Score (Z-score): -31.496 (-4.39)
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 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 0.396 0.497 0.010 70.9754 5.54
2 0.394 0.963 0.475 58.1055 4.29
3 0.395 0.962 0.475 58.0897 4.29
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.975369
2 58.105526
3 58.089663
4 55.673007
5 54.819328
6 53.109538
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #29 of 79
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #29 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.396 0.497 0.010 +28.34 5.54 0 1 70.98/ 70.98
2 3 0.395 0.962 0.475 +24.07 4.29 14 2 58.09/ 58.11
3 6 0.143 0.500 0.170 +20.15 3.81 7 1 53.11/ 53.11
#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 $$
1 28.340313 1
2 24.071786 2
3 20.153746 1
$$
SET #2 of 12 TRIAL #30 of 79
----------------------------
Search Euler = 41.3 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9807
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9611 (10.00)
Highest Score (Z-score): 59.3691 (4.44)
Lowest Score (Z-score): -27.6695 (-4.26)
Finding symmetry equivalents...
Done
649 unique interpolated peaks in FTF
Storing points...
Done
649 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.052 0.555 0.132 59.6913 4.47
2 0.544 0.547 0.138 59.6736 4.47
3 0.054 0.557 0.133 59.5067 4.46
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.691340
2 59.673590
3 59.506732
4 57.269827
5 57.105252
6 54.524516
7 54.307180
8 54.277257
9 53.893516
10 52.278586
11 51.882789
12 50.194004
13 49.791099
14 49.192493
15 49.052548
16 48.999236
17 48.927429
18 48.923170
19 48.908611
20 48.773873
21 47.224510
22 47.050006
23 46.825089
24 46.762651
25 46.729075
26 46.723048
27 46.467224
28 46.425313
29 46.161007
30 46.096895
31 46.039222
32 45.914616
33 45.913909
34 45.710733
35 45.665241
36 45.651814
37 45.633722
38 45.629268
39 45.554039
40 45.494385
41 45.468680
42 45.468127
43 45.385159
44 45.365067
45 45.325928
46 45.290275
47 45.230918
48 45.214941
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #30 of 79
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #30 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.555 0.132 +19.97 4.47 0 2 59.69/ 59.69
2 5 0.537 0.027 0.509 +19.81 4.21 12 3 57.11/ 57.27
3 2 0.544 0.547 0.138 +19.03 4.47 10 2 59.67/ 59.67
#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 $$
1 19.973003 2
2 19.811616 3
3 19.034959 2
$$
SET #2 of 12 TRIAL #31 of 79
----------------------------
Search Euler = 301.2 80.0 346.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.246 (9.83)
Highest Score (Z-score): 55.661 (4.21)
Lowest Score (Z-score): -26.0942 (-4.10)
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 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 0.064 0.524 0.979 56.0475 4.25
2 0.043 0.182 0.559 53.7482 4.02
3 0.047 0.186 0.560 53.3975 3.98
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.047454
2 53.748154
3 53.397465
4 52.452319
5 51.607982
6 50.907279
7 50.902444
8 50.902125
9 50.635409
10 50.392226
11 48.824530
12 48.365600
13 48.146357
14 48.122007
15 48.029625
16 47.508382
17 47.107666
18 46.602640
19 46.526042
20 46.171644
21 45.689805
22 45.670845
23 45.620778
24 45.610992
25 45.445574
26 45.382909
27 45.259496
28 44.374408
29 44.207801
30 44.184245
31 43.991817
32 43.719657
33 43.642848
34 43.621064
35 43.460755
36 43.395579
37 43.329061
38 43.242680
39 43.240982
40 43.230340
41 43.220682
42 43.101210
43 43.073689
44 42.960891
45 42.857857
46 42.829207
47 42.784370
48 42.750857
49 42.746407
50 42.540370
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #31 of 79
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #31 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.064 0.524 0.979 +18.92 4.25 0 1 56.05/ 56.05
2 2 0.043 0.182 0.559 +18.71 4.02 12 2 53.75/ 53.75
3 4 0.539 0.834 0.816 +16.83 3.89 11 1 52.45/ 52.45
#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 $$
1 18.915766 1
2 18.710810 2
3 16.829671 1
$$
SET #2 of 12 TRIAL #32 of 79
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4141
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4057 (10.30)
Highest Score (Z-score): 62.764 (4.70)
Lowest Score (Z-score): -23.1283 (-3.64)
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 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 0.972 0.508 0.989 63.1564 4.73
2 0.778 0.026 0.477 59.8782 4.42
3 0.780 0.028 0.477 59.8042 4.41
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.156379
2 59.878173
3 59.804177
4 55.602462
5 55.358367
6 54.067037
7 53.817210
8 53.792205
9 52.158743
10 52.059196
11 51.930432
12 50.511409
13 50.450445
14 50.206285
15 50.150233
16 49.311783
17 49.231511
18 48.898527
19 48.680832
20 48.605847
21 48.430385
22 48.274508
23 48.051075
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #32 of 79
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #32 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.972 0.508 0.989 +20.53 4.73 0 1 63.16/ 63.16
2 5 0.902 0.049 0.014 +18.08 3.98 9 2 55.36/ 55.60
3 3 0.780 0.028 0.477 +17.41 4.41 14 2 59.80/ 59.88
#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 $$
1 20.528885 1
2 18.083864 2
3 17.412151 2
$$
SET #2 of 12 TRIAL #33 of 79
----------------------------
Search Euler = 303.1 87.0 344.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2932
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7217 (9.91)
Highest Score (Z-score): 54.1899 (4.08)
Lowest Score (Z-score): -23.0454 (-3.71)
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 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 0.405 0.899 0.564 54.5411 4.12
2 0.411 0.900 0.563 54.3346 4.10
3 0.078 0.522 0.978 50.0650 3.67
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.541120
2 54.334584
3 50.064998
4 49.341624
5 49.236037
6 48.953441
7 48.379042
8 48.175965
9 48.104384
10 48.071720
11 48.022521
12 47.294898
13 47.266139
14 47.233275
15 47.116881
16 46.899774
17 46.847545
18 46.802348
19 46.409327
20 45.904342
21 45.050557
22 44.542438
23 44.501605
24 44.478935
25 43.961308
26 43.664763
27 43.660613
28 43.598688
29 43.593016
30 43.526209
31 43.523042
32 43.274722
33 43.029809
34 42.907792
35 42.747173
36 42.577501
37 42.473564
38 42.459595
39 42.330386
40 42.189660
41 42.114006
42 41.935027
43 41.907300
44 41.893222
45 41.877547
46 41.842391
47 41.794396
48 41.739792
49 41.600731
50 41.581485
51 41.552237
52 41.531591
53 41.505386
54 41.366042
55 41.337922
56 41.335765
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #33 of 79
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #33 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.411 0.900 0.563 +16.76 4.10 0 2 54.33/ 54.54
2 13 0.728 0.588 0.150 +16.59 3.39 15 2 47.27/ 47.27
3 14 0.531 0.030 0.957 +14.71 3.38 10 1 47.23/ 47.23
#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 $$
1 16.762374 2
2 16.586500 2
3 14.706957 1
$$
SET #2 of 12 TRIAL #34 of 79
----------------------------
Search Euler = 324.0 141.7 51.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6419
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9493 (9.75)
Highest Score (Z-score): 58.7959 (4.50)
Lowest Score (Z-score): -27.1185 (-4.32)
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 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 0.143 0.520 0.997 59.6744 4.59
2 0.142 0.518 0.997 59.5053 4.57
3 0.340 0.306 0.957 53.9357 4.00
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.674393
2 59.505252
3 53.935681
4 53.881078
5 53.016188
6 52.472096
7 51.690038
8 51.617885
9 51.447295
10 50.804935
11 50.387213
12 50.320227
13 50.255814
14 50.160496
15 50.093774
16 49.945717
17 49.577000
18 49.544519
19 48.931495
20 48.872708
21 48.752617
22 48.482761
23 48.460057
24 48.426949
25 48.418986
26 48.398072
27 48.364574
28 47.839708
29 47.731876
30 47.395019
31 47.198104
32 46.773421
33 46.458921
34 46.203724
35 46.035139
36 45.914773
37 45.790128
38 45.750561
39 45.736449
40 45.734130
41 45.640312
42 45.578824
43 45.472389
44 45.379097
45 45.365167
46 45.317403
47 45.191746
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #34 of 79
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #34 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.142 0.518 0.997 +22.83 4.57 0 2 59.51/ 59.67
2 4 0.344 0.310 0.958 +19.13 3.99 7 2 53.88/ 53.94
3 7 0.309 0.861 0.845 +18.69 3.77 8 2 51.69/ 51.69
#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 $$
1 22.831062 2
2 19.127597 2
3 18.688037 2
$$
SET #2 of 12 TRIAL #35 of 79
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1591 (10.36)
Highest Score (Z-score): 62.9969 (4.81)
Lowest Score (Z-score): -30.8989 (-4.25)
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 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 0.773 0.020 0.482 63.2887 4.84
2 0.241 0.878 0.054 55.7294 4.11
3 0.242 0.882 0.055 55.5732 4.09
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.288664
2 55.729379
3 55.573217
4 55.135178
5 55.070831
6 53.896150
7 52.575508
8 52.295215
9 50.889516
10 50.615636
11 49.756464
12 49.530474
13 48.886912
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #35 of 79
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #35 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.773 0.020 0.482 +23.73 4.84 0 1 63.29/ 63.29
2 3 0.242 0.882 0.055 +17.06 4.09 14 3 55.57/ 55.73
3 9 0.530 0.890 0.110 +17.05 3.64 10 1 50.89/ 50.89
#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 $$
1 23.725143 1
2 17.057566 3
3 17.049999 1
$$
SET #2 of 12 TRIAL #36 of 79
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7064
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6732 (10.19)
Highest Score (Z-score): 59.816 (4.63)
Lowest Score (Z-score): -27.8149 (-3.97)
Finding symmetry equivalents...
Done
671 unique interpolated peaks in FTF
Storing points...
Done
671 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.555 0.554 0.147 60.9706 4.74
2 0.555 0.553 0.147 60.7130 4.71
3 0.052 0.565 0.137 52.8036 3.94
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.970564
2 60.713023
3 52.803635
4 52.537883
5 52.121322
6 51.382921
7 51.347898
8 51.087988
9 50.936117
10 50.436790
11 50.337482
12 50.120861
13 49.831682
14 49.779678
15 49.707973
16 49.605772
17 49.322889
18 49.098260
19 49.045734
20 49.039650
21 48.648605
22 48.586640
23 48.517971
24 48.482429
25 48.097434
26 48.069126
27 47.971552
28 47.964470
29 47.918020
30 47.598740
31 47.591067
32 47.286689
33 46.944913
34 46.658577
35 45.408229
36 45.370668
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #36 of 79
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #36 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.555 0.553 0.147 +22.32 4.71 0 2 60.71/ 60.97
2 18 0.800 0.019 0.523 +15.78 3.57 11 2 49.10/ 49.10
3 10 0.314 0.002 0.519 +15.57 3.71 15 1 50.44/ 50.44
#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 $$
1 22.320147 2
2 15.783286 2
3 15.567486 1
$$
SET #2 of 12 TRIAL #37 of 79
----------------------------
Search Euler = 153.0 44.5 303.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1666
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4402 (10.01)
Highest Score (Z-score): 60.3431 (4.68)
Lowest Score (Z-score): -30.7335 (-4.41)
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 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 0.045 0.522 0.995 60.4584 4.70
2 0.595 0.865 0.900 58.7758 4.53
3 0.594 0.863 0.899 58.2796 4.48
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.458426
2 58.775753
3 58.279608
4 56.594519
5 55.712810
6 51.436659
7 51.323728
8 51.306209
9 49.173468
10 48.458106
11 48.404495
12 48.304394
13 48.301885
14 48.204251
15 47.823203
16 47.546446
17 47.522022
18 47.490251
19 47.432215
20 47.285230
21 47.275211
22 47.245204
23 47.057586
24 46.914091
25 46.729812
26 46.365102
27 46.301230
28 46.108796
29 45.621886
30 45.610189
31 45.528001
32 45.250083
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #37 of 79
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #37 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.045 0.522 0.995 +25.81 4.70 0 1 60.46/ 60.46
2 2 0.595 0.865 0.900 +19.57 4.53 11 5 58.78/ 58.78
3 4 0.809 0.518 0.983 +17.83 4.31 5 1 56.59/ 56.59
#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 $$
1 25.810266 1
2 19.574842 5
3 17.826662 1
$$
SET #2 of 12 TRIAL #38 of 79
----------------------------
Search Euler = 137.1 127.0 35.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7357
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7232 (10.47)
Highest Score (Z-score): 59.3255 (4.54)
Lowest Score (Z-score): -45.1242 (-5.43)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.777 0.040 0.492 59.6495 4.58
2 0.878 0.035 0.030 55.2442 4.16
3 0.555 0.899 0.121 54.5466 4.09
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.649498
2 55.244183
3 54.546619
4 52.784638
5 52.411794
6 49.347779
7 49.212759
8 48.948381
9 48.356660
10 48.354454
11 48.182447
12 48.165928
13 48.110839
14 47.912969
15 47.734329
16 47.415449
17 47.272598
18 47.114891
19 47.066239
20 46.630148
21 46.560761
22 46.348587
23 46.343664
24 46.297116
25 46.126442
26 45.936311
27 45.792022
28 45.334676
29 45.304504
30 45.214323
31 45.122461
32 45.030975
33 44.987257
34 44.841282
35 44.531063
36 44.098389
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #38 of 79
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #38 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.777 0.040 0.492 +22.39 4.58 0 1 59.65/ 59.65
2 3 0.555 0.899 0.121 +19.95 4.09 10 1 54.55/ 54.55
3 2 0.878 0.035 0.030 +17.40 4.16 13 1 55.24/ 55.24
#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 $$
1 22.388097 1
2 19.949210 1
3 17.399928 1
$$
SET #2 of 12 TRIAL #39 of 79
----------------------------
Search Euler = 216.4 146.8 126.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3135
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7359 (10.39)
Highest Score (Z-score): 56.8538 (4.44)
Lowest Score (Z-score): -32.8031 (-4.19)
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 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 0.395 0.493 0.996 58.0651 4.56
2 0.185 0.515 0.006 53.2164 4.09
3 0.406 0.971 0.482 51.1072 3.89
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.065094
2 53.216426
3 51.107180
4 51.095139
5 51.075827
6 50.517360
7 49.546545
8 48.546146
9 47.364443
10 46.666842
11 46.241824
12 46.167523
13 46.166283
14 46.086733
15 46.055873
16 46.039139
17 45.742893
18 45.742146
19 45.139627
20 45.057105
21 44.895764
22 44.676362
23 44.418535
24 44.369489
25 44.189177
26 44.108453
27 43.861332
28 43.835189
29 43.814972
30 43.535783
31 43.490936
32 43.467075
33 43.355113
34 43.243799
35 43.113266
36 43.021331
37 42.922796
38 42.794909
39 42.780595
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #39 of 79
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #39 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.395 0.493 0.996 +19.67 4.56 0 1 58.07/ 58.07
2 2 0.185 0.515 0.006 +16.75 4.09 5 1 53.22/ 53.22
3 3 0.406 0.971 0.482 +15.33 3.89 15 2 51.11/ 51.11
#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 $$
1 19.673282 1
2 16.752280 1
3 15.334782 2
$$
SET #2 of 12 TRIAL #40 of 79
----------------------------
Search Euler = 128.0 39.0 328.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4753
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8825 (9.95)
Highest Score (Z-score): 73.2459 (5.97)
Lowest Score (Z-score): -32.4281 (-4.65)
Finding symmetry equivalents...
Done
743 unique interpolated peaks in FTF
Storing points...
Done
743 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.065 0.519 0.994 73.5828 6.00
2 0.994 0.068 0.010 58.8025 4.51
3 0.992 0.065 0.010 58.6130 4.50
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.582817
2 58.802531
3 58.612987
4 58.585140
5 57.083272
6 56.988528
7 54.229031
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #40 of 79
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #40 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.065 0.519 0.994 +35.49 6.00 0 1 73.58/ 73.58
2 4 0.997 0.071 0.011 +18.78 4.49 9 4 58.59/ 58.80
3 5 0.801 0.506 0.003 +17.81 4.34 5 2 57.08/ 57.08
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.493682 1
2 18.777174 4
3 17.805686 2
$$
SET #2 of 12 TRIAL #41 of 79
----------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1572
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.23 (10.20)
Highest Score (Z-score): 54.9836 (4.29)
Lowest Score (Z-score): -34.9103 (-4.52)
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 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 0.778 0.506 0.991 56.0988 4.40
2 0.473 0.235 0.932 51.6123 3.96
3 0.433 0.973 0.128 50.4758 3.85
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.098778
2 51.612336
3 50.475803
4 49.956368
5 49.778531
6 49.550432
7 49.521915
8 49.156262
9 48.889733
10 46.900838
11 46.087521
12 46.057178
13 46.034549
14 45.949701
15 45.539746
16 45.354382
17 45.227406
18 45.218054
19 45.141059
20 45.042663
21 45.003722
22 44.898756
23 44.848663
24 44.830067
25 44.756357
26 44.738121
27 44.669688
28 44.581442
29 44.233117
30 44.090271
31 43.720707
32 43.708334
33 43.475268
34 43.435358
35 43.220555
36 43.172565
37 43.169755
38 43.124540
39 42.969500
40 42.924074
41 42.716337
42 42.660247
43 42.648898
44 42.531750
45 42.531219
46 42.361816
47 42.308987
48 42.270593
49 42.265128
50 42.152002
51 42.029754
52 42.005448
53 41.924570
54 41.620769
55 41.538800
56 41.525900
57 41.517520
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #41 of 79
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #41 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.778 0.506 0.991 +20.05 4.40 0 1 56.10/ 56.10
2 2 0.473 0.235 0.932 +18.01 3.96 6 1 51.61/ 51.61
3 5 0.030 0.501 0.983 +14.52 3.78 5 1 49.78/ 49.78
#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 $$
1 20.054560 1
2 18.005151 1
3 14.522013 1
$$
SET #2 of 12 TRIAL #42 of 79
----------------------------
Search Euler = 331.7 154.1 62.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.0653
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2345 (10.01)
Highest Score (Z-score): 50.6021 (3.83)
Lowest Score (Z-score): -32.3594 (-4.45)
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 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 0.726 0.403 0.087 51.1718 3.89
2 0.868 0.580 0.143 50.2482 3.80
3 0.975 0.361 0.040 49.3345 3.70
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.171816
2 50.248185
3 49.334480
4 48.717256
5 48.709670
6 47.938829
7 47.936858
8 47.499626
9 46.241123
10 46.239131
11 46.187004
12 46.175182
13 46.117477
14 45.315695
15 45.279029
16 45.249642
17 44.957353
18 44.950568
19 44.889902
20 44.867043
21 44.768433
22 44.743336
23 44.740680
24 44.712698
25 44.491847
26 44.483689
27 44.438867
28 44.425145
29 44.337841
30 43.971971
31 43.757047
32 43.724441
33 43.504415
34 43.470542
35 43.030968
36 42.913055
37 42.908780
38 42.675543
39 42.600701
40 42.560378
41 42.278830
42 42.261303
43 42.126124
44 42.102932
45 42.052693
46 41.950333
47 41.946201
48 41.943262
49 41.938366
50 41.930668
51 41.700286
52 41.693266
53 41.684522
54 41.621072
55 41.416378
56 41.397707
57 41.376815
58 41.350454
59 41.347410
60 41.285555
61 41.261488
62 41.165607
63 41.097126
64 41.087489
65 41.086016
66 41.082290
67 41.078663
68 41.073813
69 41.063451
70 41.060948
71 40.891654
72 40.760503
73 40.673598
74 40.495754
75 40.481236
76 40.233819
77 40.200507
78 40.172538
79 40.124841
80 39.892172
81 39.809375
82 39.779497
83 39.760518
84 39.671420
85 39.646053
86 39.596769
87 39.520660
88 39.500037
89 39.476916
90 39.340267
91 39.336666
92 39.291118
93 39.203861
94 39.092438
95 39.092254
96 39.086045
97 39.020929
98 38.982599
99 38.972274
100 38.941658
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #42 of 79
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #42 of 79
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.868 0.580 0.143 +15.79 3.80 0 1 50.25/ 50.25
2 3 0.975 0.361 0.040 +12.79 3.70 6 1 49.33/ 49.33
3 12 0.862 0.363 0.717 +12.17 3.39 11 2 46.18/ 46.24
#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 $$
1 15.794891 1
2 12.793092 1
3 12.166492 2
$$
SET #2 of 12 TRIAL #43 of 79
----------------------------
Search Euler = 113.6 98.6 6.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7272
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3652 (10.05)
Highest Score (Z-score): 55.5109 (4.19)
Lowest Score (Z-score): -23.295 (-3.65)
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 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 0.767 0.079 0.424 55.6130 4.20
2 0.771 0.081 0.427 55.1782 4.16
3 0.449 0.488 0.001 54.5613 4.10
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.612954
2 55.178226
3 54.561327
4 54.470985
5 53.120460
6 52.640262
7 50.989336
8 50.890148
9 50.543974
10 50.039547
11 49.908808
12 49.745850
13 49.714996
14 49.582440
15 49.434015
16 49.210530
17 49.174534
18 49.115019
19 49.022046
20 49.012212
21 47.917890
22 47.808942
23 47.781310
24 47.772246
25 47.747641
26 47.469494
27 47.142335
28 47.092207
29 46.991883
30 46.914890
31 46.837279
32 46.818701
33 46.547264
34 46.534285
35 46.328620
36 46.294729
37 46.253000
38 46.199610
39 46.165685
40 45.996577
41 45.799949
42 45.759765
43 45.708949
44 45.699667
45 45.550317
46 45.405260
47 45.316973
48 45.240318
49 44.905219
50 44.847773
51 44.290653
52 44.099352
53 43.829502
54 43.707157
55 43.672338
56 43.663457
57 43.352750
58 43.093866
59 43.090148
60 43.015053
61 42.935352
62 42.694574
63 42.661177
64 42.579271
65 42.552868
66 42.502858
67 42.352586
68 42.124805
69 42.114922
70 42.023723
71 41.987630
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #43 of 79
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #43 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.767 0.079 0.424 +19.48 4.20 0 2 55.61/ 55.61
2 6 0.211 0.531 0.002 +16.37 3.91 14 1 52.64/ 52.64
3 5 0.839 0.232 0.786 +15.33 3.96 9 1 53.12/ 53.12
#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 $$
1 19.475281 2
2 16.369704 1
3 15.332684 1
$$
SET #2 of 12 TRIAL #44 of 79
----------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.1184
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4563 (10.20)
Highest Score (Z-score): 61.109 (4.58)
Lowest Score (Z-score): -22.5732 (-3.63)
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 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 0.885 0.686 0.140 61.6295 4.63
2 0.883 0.685 0.139 61.3022 4.59
3 0.540 0.952 0.968 59.0187 4.37
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.629463
2 61.302157
3 59.018690
4 59.014946
5 56.195922
6 56.047209
7 54.223955
8 52.258025
9 51.950090
10 50.775104
11 50.734185
12 50.697753
13 50.463136
14 50.228734
15 49.448642
16 49.296719
17 48.862071
18 48.526426
19 48.469317
20 48.256319
21 48.250075
22 48.196068
23 48.169440
24 48.130241
25 47.761907
26 47.499449
27 47.382417
28 47.364672
29 47.296987
30 47.286248
31 47.137097
32 46.911011
33 46.871069
34 46.691389
35 46.539093
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #44 of 79
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #44 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.539 0.953 0.968 +20.30 4.37 0 2 59.01/ 59.02
2 2 0.883 0.685 0.139 +19.36 4.59 12 2 61.30/ 61.63
3 8 0.075 0.203 0.179 +14.13 3.71 10 2 52.26/ 52.26
#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 $$
1 20.298716 2
2 19.361494 2
3 14.128742 2
$$
SET #2 of 12 TRIAL #45 of 79
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9998
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6992 (9.74)
Highest Score (Z-score): 57.0275 (4.35)
Lowest Score (Z-score): -25.9444 (-4.17)
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 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 0.745 0.001 0.519 57.5910 4.40
2 0.902 0.531 0.008 56.5784 4.30
3 0.902 0.530 0.008 56.5001 4.29
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.590950
2 56.578395
3 56.500068
4 54.121539
5 52.900916
6 52.685368
7 52.505996
8 52.055959
9 50.811049
10 50.750021
11 50.446793
12 50.083125
13 49.887345
14 49.524624
15 49.324461
16 48.981204
17 48.901026
18 48.788900
19 48.777631
20 48.322829
21 48.089717
22 48.069481
23 48.032329
24 47.952311
25 47.804898
26 47.748343
27 47.635035
28 47.629603
29 47.474428
30 47.467955
31 47.353266
32 47.291299
33 47.190396
34 47.155036
35 47.099970
36 46.802647
37 46.729841
38 46.681587
39 45.647469
40 45.506080
41 45.091664
42 44.968712
43 44.886065
44 44.839584
45 44.812774
46 44.569250
47 44.568947
48 44.497441
49 44.445230
50 44.378091
51 44.346479
52 44.202115
53 44.178117
54 44.175890
55 44.152168
56 43.943546
57 43.783705
58 43.750609
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #45 of 79
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #45 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.745 0.001 0.519 +20.72 4.40 0 1 57.59/ 57.59
2 2 0.902 0.531 0.008 +19.91 4.30 14 3 56.58/ 56.58
3 9 0.612 0.338 0.708 +17.22 3.71 9 1 50.81/ 50.81
#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 $$
1 20.715981 1
2 19.907546 3
3 17.222858 1
$$
SET #2 of 12 TRIAL #46 of 79
----------------------------
Search Euler = 36.8 34.8 227.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.5769
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5244 (9.53)
Highest Score (Z-score): 64.0607 (5.09)
Lowest Score (Z-score): -28.3157 (-4.60)
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 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 0.759 0.503 0.002 65.3087 5.22
2 0.026 0.193 0.142 55.5367 4.20
3 0.980 0.540 0.982 52.6548 3.90
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.308734
2 55.536654
3 52.654811
4 50.195065
5 50.026571
6 49.928272
7 49.845474
8 49.843820
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #46 of 79
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #46 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.759 0.503 0.002 +27.30 5.22 0 1 65.31/ 65.31
2 2 0.026 0.193 0.142 +16.52 4.20 11 1 55.54/ 55.54
3 3 0.980 0.540 0.982 +16.42 3.90 4 2 52.65/ 52.65
#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 $$
1 27.304970 1
2 16.521213 1
3 16.416284 2
$$
SET #2 of 12 TRIAL #47 of 79
----------------------------
Search Euler = 51.5 90.5 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2321 (9.59)
Highest Score (Z-score): 57.3561 (4.39)
Lowest Score (Z-score): -22.3964 (-3.92)
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 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 0.193 0.507 0.002 58.3523 4.50
2 0.191 0.506 0.002 58.1006 4.47
3 0.968 0.295 0.570 54.2378 4.07
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.352316
2 58.100621
3 54.237794
4 53.784746
5 51.272855
6 50.356165
7 50.098827
8 49.996487
9 49.140427
10 48.686036
11 48.411856
12 48.051767
13 47.910937
14 47.839787
15 46.624568
16 46.565127
17 46.255634
18 46.221117
19 46.189375
20 46.169655
21 45.967706
22 45.900692
23 45.887703
24 45.883644
25 45.861286
26 45.640201
27 45.580528
28 44.474375
29 44.366393
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #47 of 79
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #47 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.193 0.507 0.002 +21.35 4.50 0 2 58.35/ 58.35
2 3 0.968 0.295 0.570 +16.52 4.07 11 3 54.24/ 54.24
3 8 0.991 0.027 0.484 +14.96 3.63 14 1 50.00/ 50.00
#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 $$
1 21.345590 2
2 16.522290 3
3 14.956196 1
$$
SET #2 of 12 TRIAL #48 of 79
----------------------------
Search Euler = 153.5 37.6 295.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3175
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.82104 (10.21)
Highest Score (Z-score): 61.4257 (5.05)
Lowest Score (Z-score): -35.3284 (-4.42)
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 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 0.067 0.527 0.999 62.0937 5.12
2 0.064 0.524 0.998 61.8218 5.09
3 0.319 0.005 0.490 48.8806 3.83
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.093656
2 61.821829
3 48.880564
4 47.607638
5 46.267414
6 46.225809
7 46.211456
8 45.539753
9 45.224998
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #48 of 79
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #48 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.064 0.524 0.998 +22.25 5.09 0 2 61.82/ 62.09
2 6 0.515 0.009 0.971 +14.66 3.57 10 1 46.23/ 46.23
3 9 0.586 0.878 0.913 +10.05 3.47 11 2 45.22/ 45.54
#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 $$
1 22.245436 2
2 14.663273 1
3 10.053307 2
$$
SET #2 of 12 TRIAL #49 of 79
----------------------------
Search Euler = 39.8 50.9 213.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1985 (9.75)
Highest Score (Z-score): 57.9299 (4.48)
Lowest Score (Z-score): -22.4121 (-3.75)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.760 0.475 0.011 58.4474 4.54
2 0.759 0.474 0.011 58.4244 4.53
3 0.208 0.101 0.036 53.7358 4.05
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.447428
2 58.424422
3 53.735814
4 53.630725
5 53.309857
6 51.906351
7 51.775884
8 50.664734
9 49.680769
10 49.518526
11 48.952143
12 48.877734
13 48.248816
14 47.919944
15 47.802539
16 47.495747
17 47.361424
18 47.265990
19 47.254580
20 47.242304
21 47.071705
22 47.055835
23 46.438198
24 46.293101
25 46.166653
26 46.128010
27 45.971302
28 45.708115
29 45.341546
30 45.189895
31 45.176062
32 45.032095
33 44.637947
34 44.397525
35 44.294457
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #49 of 79
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #49 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.759 0.474 0.011 +25.15 4.53 0 2 58.42/ 58.45
2 9 0.956 0.486 0.972 +17.90 3.64 4 2 49.68/ 49.68
3 8 0.804 0.326 0.395 +16.65 3.74 12 1 50.66/ 50.66
#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 $$
1 25.151377 2
2 17.902818 2
3 16.651601 1
$$
SET #2 of 12 TRIAL #50 of 79
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9705
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8126 (9.89)
Highest Score (Z-score): 55.651 (4.13)
Lowest Score (Z-score): -29.7487 (-4.50)
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 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 0.840 0.523 0.987 56.8751 4.25
2 0.457 0.124 0.879 55.2748 4.09
3 0.457 0.125 0.879 55.1283 4.07
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.875123
2 55.274848
3 55.128309
4 53.670866
5 53.163703
6 53.064323
7 52.977385
8 51.244144
9 51.133794
10 51.111405
11 48.216034
12 47.974230
13 47.621929
14 47.273379
15 47.015495
16 46.051320
17 46.007707
18 45.988722
19 45.797149
20 45.628511
21 45.251651
22 45.147861
23 45.087854
24 45.000006
25 44.209389
26 44.204495
27 44.144024
28 44.075095
29 44.066207
30 44.041684
31 43.963116
32 43.947556
33 43.937635
34 43.913462
35 43.680844
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #50 of 79
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #50 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.840 0.523 0.987 +19.33 4.25 0 1 56.88/ 56.88
2 2 0.457 0.124 0.879 +18.37 4.09 8 2 55.27/ 55.27
3 6 0.356 0.516 0.013 +17.38 3.87 10 2 53.06/ 53.06
#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 $$
1 19.328861 1
2 18.370065 2
3 17.375153 2
$$
SET #2 of 12 TRIAL #51 of 79
----------------------------
Search Euler = 16.2 149.5 96.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.287 (10.01)
Highest Score (Z-score): 54.3334 (4.30)
Lowest Score (Z-score): -30.6445 (-4.19)
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 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 0.372 0.779 0.949 54.7097 4.34
2 0.370 0.777 0.948 54.4399 4.31
3 0.929 0.363 0.058 53.8608 4.25
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.709723
2 54.439904
3 53.860801
4 52.133657
5 50.828566
6 50.820192
7 50.287032
8 49.881895
9 49.830256
10 49.000117
11 48.982183
12 48.062406
13 47.952851
14 47.366593
15 47.345809
16 47.235846
17 47.061248
18 46.946242
19 46.827350
20 46.494358
21 46.395769
22 46.359975
23 46.233082
24 46.155658
25 45.891855
26 45.782211
27 45.543000
28 45.065855
29 45.055736
30 45.044322
31 44.884969
32 44.791528
33 44.783181
34 44.574545
35 44.291774
36 44.267039
37 43.841647
38 43.498665
39 43.365651
40 43.276942
41 43.128946
42 42.850209
43 42.806096
44 42.762306
45 42.508608
46 42.422312
47 42.029823
48 42.021926
49 41.779020
50 41.554401
51 41.490465
52 41.369912
53 41.365037
54 40.874104
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #51 of 79
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #51 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.372 0.779 0.949 +22.61 4.34 0 2 54.71/ 54.71
2 3 0.929 0.363 0.058 +16.30 4.25 10 1 53.86/ 53.86
3 16 0.921 0.528 0.025 +15.90 3.59 9 2 47.24/ 47.35
#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 $$
1 22.607857 2
2 16.296930 1
3 15.899165 2
$$
SET #2 of 12 TRIAL #52 of 79
----------------------------
Search Euler = 319.8 147.1 41.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8413
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6981 (9.81)
Highest Score (Z-score): 52.6509 (3.97)
Lowest Score (Z-score): -25.1054 (-3.96)
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 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 0.276 0.861 0.850 52.9956 4.01
2 0.275 0.861 0.850 52.9151 4.00
3 0.595 0.510 0.997 50.3680 3.74
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.995557
2 52.915059
3 50.367965
4 49.986437
5 49.813451
6 49.641095
7 49.496610
8 49.471004
9 49.334143
10 48.849543
11 48.567494
12 48.511048
13 48.188917
14 47.720572
15 47.698502
16 47.376909
17 47.229872
18 47.135830
19 47.107458
20 46.993926
21 46.768977
22 46.736877
23 45.878635
24 45.702113
25 45.209674
26 44.840945
27 44.601279
28 44.212959
29 44.178205
30 44.056449
31 44.010724
32 43.941658
33 43.935706
34 43.916025
35 43.884965
36 43.862520
37 43.795160
38 43.730171
39 43.645254
40 43.599142
41 43.490181
42 43.477445
43 43.435624
44 43.357225
45 43.339371
46 43.291432
47 43.229446
48 43.140828
49 43.040571
50 42.561481
51 42.440823
52 42.383646
53 42.039146
54 41.974088
55 41.836806
56 41.765095
57 41.758213
58 41.725457
59 41.634802
60 41.616387
61 41.472846
62 41.449957
63 41.357945
64 41.344182
65 41.268406
66 41.234610
67 41.227089
68 41.224804
69 41.172171
70 41.076012
71 41.070059
72 40.958439
73 40.923995
74 40.838660
75 40.668923
76 40.654336
77 40.494286
78 40.477228
79 40.459155
80 40.447059
81 40.437606
82 40.407462
83 40.399065
84 40.380005
85 40.366074
86 40.328823
87 40.328760
88 40.299130
89 40.285840
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #52 of 79
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #52 of 79
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.276 0.861 0.850 +17.02 4.01 0 2 53.00/ 53.00
2 6 0.613 0.556 0.173 +12.73 3.66 13 2 49.64/ 49.64
3 9 0.587 0.048 0.659 +12.43 3.63 9 2 49.33/ 49.33
#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 $$
1 17.024388 2
2 12.728822 2
3 12.429980 2
$$
SET #2 of 12 TRIAL #53 of 79
----------------------------
Search Euler = 56.5 129.6 159.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2205 (9.81)
Highest Score (Z-score): 58.2707 (4.49)
Lowest Score (Z-score): -23.0022 (-3.80)
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 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 0.520 0.010 0.519 58.7963 4.55
2 0.513 0.007 0.517 58.6558 4.53
3 0.705 0.502 0.013 58.4020 4.51
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.796294
2 58.655797
3 58.401976
4 56.286159
5 52.574128
6 52.319195
7 52.235409
8 52.023807
9 50.924090
10 50.438661
11 49.854133
12 49.771225
13 49.684789
14 49.646622
15 49.626259
16 49.406256
17 49.367152
18 49.342431
19 48.323162
20 48.103861
21 47.929957
22 47.912848
23 47.811068
24 47.383235
25 47.357853
26 46.208600
27 46.008792
28 45.793864
29 45.705349
30 45.666546
31 45.599347
32 45.511824
33 45.401373
34 45.346577
35 45.234675
36 45.112252
37 44.972547
38 44.878075
39 44.815485
40 44.751933
41 44.691040
42 44.610665
43 44.457677
44 44.386806
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #53 of 79
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #53 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.705 0.502 0.013 +19.49 4.51 0 1 58.40/ 58.40
2 1 0.520 0.010 0.519 +18.92 4.55 14 2 58.80/ 58.80
3 4 0.919 0.514 0.998 +17.52 4.29 4 1 56.29/ 56.29
#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 $$
1 19.493986 1
2 18.916854 2
3 17.516938 1
$$
SET #2 of 12 TRIAL #54 of 79
----------------------------
Search Euler = 39.9 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9208
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.864 (9.89)
Highest Score (Z-score): 52.3124 (4.19)
Lowest Score (Z-score): -25.9883 (-3.73)
Finding symmetry equivalents...
Done
706 unique interpolated peaks in FTF
Storing points...
Done
706 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.351 0.008 0.994 52.5482 4.22
2 0.521 0.509 0.107 51.2426 4.08
3 0.523 0.511 0.108 51.0143 4.06
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.548200
2 51.242560
3 51.014340
4 50.290548
5 50.193990
6 50.148742
7 48.558484
8 46.538843
9 46.109072
10 45.953269
11 45.883723
12 45.719895
13 45.510915
14 44.373118
15 44.307787
16 43.822692
17 43.544190
18 43.497860
19 43.475109
20 43.365478
21 43.322880
22 43.249692
23 43.219808
24 43.136218
25 42.413091
26 42.160644
27 42.116750
28 42.057852
29 41.480720
30 41.117226
31 41.090107
32 41.029195
33 40.986538
34 40.862363
35 40.830447
36 40.711242
37 40.610965
38 40.566459
39 40.531829
40 40.439399
41 40.332745
42 40.183337
43 40.117611
44 40.025148
45 40.021530
46 39.976341
47 39.971177
48 39.939332
49 39.938878
50 39.825028
51 39.702851
52 39.687706
53 39.651178
54 39.227132
55 39.197112
56 39.019292
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #54 of 79
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #54 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.519 0.506 0.106 +16.03 3.99 0 3 50.29/ 51.24
2 1 0.351 0.008 0.994 +13.49 4.22 9 1 52.55/ 52.55
3 8 0.389 0.841 0.208 +13.32 3.61 9 1 46.54/ 46.54
#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 $$
1 16.030685 3
2 13.485034 1
3 13.320144 1
$$
SET #2 of 12 TRIAL #55 of 79
----------------------------
Search Euler = 14.2 146.3 101.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7039
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.67831 (10.16)
Highest Score (Z-score): 54.0664 (4.37)
Lowest Score (Z-score): -32.0164 (-4.10)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.776 0.499 0.639 54.9644 4.46
2 0.147 0.528 0.995 54.5525 4.42
3 0.150 0.528 0.995 54.5318 4.41
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.964436
2 54.552482
3 54.531811
4 54.444353
5 54.019288
6 53.958233
7 51.313284
8 51.016246
9 50.025786
10 49.753033
11 49.257964
12 48.686381
13 48.323275
14 48.068576
15 47.756489
16 47.683327
17 47.676199
18 47.563116
19 47.515289
20 46.605052
21 45.202280
22 45.096123
23 44.877365
24 44.784723
25 44.621974
26 44.494251
27 44.452868
28 44.449627
29 44.039578
30 43.914261
31 43.762069
32 43.025550
33 42.963382
34 42.918592
35 42.507475
36 42.412327
37 42.331903
38 42.138030
39 42.029614
40 41.831339
41 41.388933
42 40.778798
43 40.712887
44 40.535128
45 40.385851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #55 of 79
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #55 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.776 0.499 0.639 +18.52 4.46 0 2 54.96/ 54.96
2 12 0.959 0.045 0.479 +16.93 3.84 12 1 48.69/ 48.69
3 2 0.147 0.528 0.995 +13.52 4.42 11 2 54.55/ 54.55
#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 $$
1 18.521970 2
2 16.934175 1
3 13.517277 2
$$
SET #2 of 12 TRIAL #56 of 79
----------------------------
Search Euler = 145.8 134.1 35.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.74994 (10.22)
Highest Score (Z-score): 58.7594 (4.79)
Lowest Score (Z-score): -33.9081 (-4.27)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.731 0.351 0.057 58.9272 4.81
2 0.752 0.366 0.057 55.3650 4.46
3 0.715 0.333 0.043 54.8208 4.41
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.927224
2 55.364988
3 54.820790
4 54.545351
5 54.288370
6 48.033888
7 47.522078
8 47.508662
9 46.594426
10 46.022939
11 45.787322
12 45.658664
13 45.510627
14 45.438530
15 45.162948
16 44.999049
17 44.116645
18 43.947157
19 43.812736
20 43.806432
21 43.773216
22 43.563944
23 43.491617
24 43.483972
25 43.310236
26 43.296976
27 43.272298
28 43.268031
29 43.266547
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #56 of 79
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #56 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.731 0.351 0.057 +20.23 4.81 0 3 58.93/ 58.93
2 5 0.768 0.999 0.490 +17.62 4.36 15 2 54.29/ 54.55
3 16 0.138 0.886 0.881 +12.40 3.45 11 3 45.00/ 45.16
#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 $$
1 20.232275 3
2 17.616539 2
3 12.401769 3
$$
SET #2 of 12 TRIAL #57 of 79
----------------------------
Search Euler = 230.8 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2883
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.92712 (10.37)
Highest Score (Z-score): 54.9974 (4.44)
Lowest Score (Z-score): -35.6755 (-4.30)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.636 0.964 0.945 55.1118 4.45
2 0.614 0.947 0.931 51.8365 4.14
3 0.393 0.338 0.209 51.0199 4.06
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.111786
2 51.836500
3 51.019874
4 49.698934
5 49.621187
6 47.311167
7 47.295087
8 47.023630
9 46.883413
10 46.508434
11 46.434283
12 46.312386
13 44.794003
14 44.487145
15 44.448768
16 44.028269
17 42.957812
18 42.833027
19 42.609005
20 42.395406
21 42.240934
22 42.100762
23 41.059090
24 40.620373
25 40.591737
26 40.541834
27 40.334187
28 40.309884
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #57 of 79
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #57 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.393 0.338 0.209 +17.31 4.06 0 1 51.02/ 51.02
2 4 0.413 0.496 0.016 +12.54 3.93 7 3 49.70/ 49.70
3 1 0.636 0.964 0.945 +10.97 4.45 13 2 55.11/ 55.11
#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 $$
1 17.309600 1
2 12.535812 3
3 10.973213 2
$$
SET #2 of 12 TRIAL #58 of 79
----------------------------
Search Euler = 152.5 27.0 289.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.37807 (10.08)
Highest Score (Z-score): 48.365 (3.87)
Lowest Score (Z-score): -32.1273 (-4.12)
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 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 0.530 0.491 0.989 48.9669 3.93
2 0.530 0.491 0.990 48.9173 3.92
3 0.827 0.706 0.303 48.3369 3.86
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.966854
2 48.917258
3 48.336857
4 44.538760
5 44.525449
6 44.454669
7 43.791528
8 43.763669
9 43.558147
10 43.535167
11 43.267611
12 43.215398
13 43.100867
14 42.856781
15 42.601108
16 42.597568
17 42.532142
18 42.504855
19 42.482532
20 42.466308
21 42.421953
22 42.399041
23 42.382871
24 42.249231
25 42.084310
26 41.856281
27 41.733032
28 41.700894
29 41.632924
30 41.609572
31 41.422575
32 41.367759
33 41.329636
34 41.239369
35 41.203777
36 41.203359
37 41.178711
38 41.055354
39 40.917909
40 40.573706
41 40.561287
42 40.558828
43 40.406929
44 40.063280
45 40.036390
46 39.867402
47 39.772546
48 39.688826
49 39.681647
50 39.647050
51 39.587900
52 39.573872
53 39.389596
54 39.163136
55 39.084661
56 39.079478
57 38.843322
58 38.818541
59 38.785190
60 38.721431
61 38.604735
62 38.583281
63 38.501452
64 38.483772
65 38.443021
66 38.426828
67 38.296339
68 38.226459
69 38.190104
70 38.114713
71 38.005033
72 37.983619
73 37.939116
74 37.904811
75 37.893818
76 37.871012
77 37.850936
78 37.744404
79 37.734448
80 37.690497
81 37.613465
82 37.591718
83 37.583054
84 37.489617
85 37.476850
86 37.449993
87 37.412476
88 37.063221
89 37.054944
90 37.035136
91 36.851920
92 36.745868
93 36.670730
94 36.669711
95 36.664815
96 36.511099
97 36.379393
98 36.362447
99 36.334455
100 36.279809
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #58 of 79
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #58 of 79
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.827 0.706 0.303 +12.54 3.86 0 1 48.34/ 48.34
2 2 0.530 0.491 0.990 +12.30 3.92 9 5 48.92/ 48.97
3 6 0.880 0.719 0.088 +9.38 3.48 6 2 44.45/ 44.45
#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 $$
1 12.544228 1
2 12.301800 5
3 9.381530 2
$$
SET #2 of 12 TRIAL #59 of 79
----------------------------
Search Euler = 130.2 126.9 35.2, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9354
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.09335 (10.48)
Highest Score (Z-score): 50.5556 (4.05)
Lowest Score (Z-score): -32.6514 (-3.89)
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 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 0.875 0.077 0.039 51.3219 4.13
2 0.873 0.077 0.040 51.1732 4.11
3 0.789 0.052 0.496 50.7722 4.07
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.321879
2 51.173244
3 50.772248
4 50.555562
5 50.434409
6 50.343429
7 49.238699
8 49.173790
9 48.967798
10 47.703314
11 47.183018
12 47.180927
13 47.140983
14 47.126907
15 46.796292
16 46.236785
17 45.702041
18 45.133578
19 44.897655
20 44.538729
21 43.899338
22 43.172614
23 42.616982
24 42.559427
25 42.207214
26 42.123319
27 42.054902
28 41.449405
29 41.359223
30 41.154202
31 41.108658
32 41.089699
33 41.005601
34 40.996790
35 40.996461
36 40.936848
37 40.166236
38 40.118790
39 39.921177
40 39.761938
41 39.746095
42 39.651058
43 39.601571
44 39.538705
45 39.497948
46 39.431730
47 39.409070
48 39.337652
49 39.141337
50 38.912566
51 38.853035
52 38.737620
53 38.553222
54 38.494668
55 38.485304
56 38.370251
57 38.281578
58 38.056736
59 38.055831
60 38.043454
61 38.025159
62 38.004481
63 37.991103
64 37.925598
65 37.487251
66 37.460808
67 37.392567
68 37.370968
69 37.335816
70 37.312598
71 37.294368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #59 of 79
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #59 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.532 0.235 0.805 +14.64 4.03 0 2 50.34/ 50.43
2 3 0.789 0.052 0.496 +13.59 4.07 11 1 50.77/ 50.77
3 9 0.553 0.910 0.117 +13.58 3.90 12 2 48.97/ 48.97
#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 $$
1 14.637828 2
2 13.594756 1
3 13.583333 2
$$
SET #2 of 12 TRIAL #60 of 79
----------------------------
Search Euler = 213.3 141.6 134.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8436
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.50451 (10.53)
Highest Score (Z-score): 59.2471 (4.91)
Lowest Score (Z-score): -38.1005 (-4.33)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.398 0.504 0.998 60.0201 4.99
2 0.399 0.505 1.000 59.9316 4.98
3 0.654 0.980 0.951 55.6706 4.57
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.020119
2 59.931633
3 55.670556
4 51.849656
5 50.283058
6 47.500786
7 47.467898
8 46.236501
9 46.111581
10 45.845985
11 45.361830
12 45.358769
13 44.275232
14 44.124022
15 43.989616
16 43.579044
17 43.448776
18 43.382672
19 43.084227
20 43.057014
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #60 of 79
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #60 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.398 0.504 0.998 +17.78 4.99 0 2 60.02/ 60.02
2 4 0.201 0.520 0.008 +16.42 4.21 4 1 51.85/ 51.85
3 3 0.654 0.980 0.951 +15.27 4.57 9 1 55.67/ 55.67
#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 $$
1 17.781721 2
2 16.419450 1
3 15.269909 1
$$
SET #2 of 12 TRIAL #61 of 79
----------------------------
Search Euler = 29.6 140.5 126.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.203
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0185 (9.86)
Highest Score (Z-score): 58.1607 (4.68)
Lowest Score (Z-score): -28.266 (-4.08)
Finding symmetry equivalents...
Done
708 unique interpolated peaks in FTF
Storing points...
Done
708 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.555 0.137 58.4767 4.71
2 0.053 0.561 0.135 54.3687 4.29
3 0.055 0.563 0.136 54.2797 4.29
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.476703
2 54.368716
3 54.279723
4 53.997553
5 53.582616
6 53.445548
7 53.312754
8 51.939588
9 51.727232
10 50.161556
11 49.392890
12 49.390155
13 48.501011
14 47.915728
15 47.829655
16 47.580505
17 47.142253
18 46.924660
19 46.922420
20 46.897535
21 46.243562
22 45.108956
23 44.876424
24 44.209124
25 44.112039
26 44.023285
27 43.475503
28 43.449366
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #61 of 79
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #61 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.556 0.555 0.137 +19.38 4.71 0 1 58.48/ 58.48
2 7 0.155 0.542 0.005 +18.77 4.19 9 2 53.31/ 53.45
3 4 0.879 0.063 0.936 +16.40 4.26 12 2 54.00/ 54.00
#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 $$
1 19.384445 1
2 18.772997 2
3 16.402107 2
$$
SET #2 of 12 TRIAL #62 of 79
----------------------------
Search Euler = 109.0 115.8 13.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4867 (9.77)
Highest Score (Z-score): 52.3031 (4.07)
Lowest Score (Z-score): -29.6232 (-4.31)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.706 0.950 0.956 53.4177 4.19
2 0.705 0.949 0.955 53.3857 4.18
3 0.707 0.951 0.955 53.3402 4.18
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.417679
2 53.385743
3 53.340186
4 50.624435
5 49.632730
6 49.603889
7 49.476961
8 47.162996
9 47.152287
10 47.009303
11 46.978796
12 46.844829
13 46.781694
14 46.587379
15 45.480567
16 45.175941
17 44.627619
18 44.588710
19 44.235584
20 44.041424
21 43.975605
22 43.880075
23 43.493543
24 43.462705
25 43.440215
26 43.371609
27 43.287179
28 43.124714
29 43.026179
30 42.727374
31 42.641053
32 42.633570
33 42.525471
34 42.504994
35 42.383576
36 42.071079
37 42.029541
38 41.984054
39 41.954084
40 41.931980
41 41.918731
42 41.860442
43 41.650685
44 41.613142
45 41.509161
46 41.501842
47 41.318959
48 41.212618
49 41.122539
50 41.041088
51 40.727743
52 40.612147
53 40.494084
54 40.448221
55 40.433695
56 40.432625
57 40.430324
58 40.366364
59 40.299241
60 40.213641
61 40.177724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #62 of 79
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #62 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.706 0.950 0.956 +17.83 4.19 0 3 53.42/ 53.42
2 4 0.641 0.776 0.796 +16.30 3.90 5 1 50.62/ 50.62
3 8 0.421 0.819 0.852 +14.34 3.55 5 4 47.16/ 47.16
#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 $$
1 17.834603 3
2 16.296664 1
3 14.343234 4
$$
SET #2 of 12 TRIAL #63 of 79
----------------------------
Search Euler = 337.0 134.9 48.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.161
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.24326 (10.12)
Highest Score (Z-score): 57.8566 (4.80)
Lowest Score (Z-score): -31.0579 (-3.98)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.075 0.743 0.952 57.9948 4.82
2 0.071 0.740 0.950 57.5172 4.77
3 0.112 0.534 0.988 56.9780 4.72
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.994751
2 57.517223
3 56.977987
4 56.950866
5 54.551573
6 48.596196
7 48.373115
8 48.268267
9 46.316521
10 44.902850
11 44.888201
12 43.313347
13 43.300574
14 42.341834
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #63 of 79
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #63 of 79
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.075 0.743 0.952 +22.74 4.82 0 3 57.99/ 57.99
2 3 0.112 0.534 0.988 +20.79 4.72 5 2 56.98/ 56.98
3 6 0.664 0.330 0.019 +15.83 3.89 9 1 48.60/ 48.60
#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 $$
1 22.740102 3
2 20.789740 2
3 15.826361 1
$$
SET #2 of 12 TRIAL #64 of 79
----------------------------
Search Euler = 57.1 46.6 204.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2992
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5845 (9.91)
Highest Score (Z-score): 57.0076 (4.58)
Lowest Score (Z-score): -31.0492 (-4.30)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.978 0.504 0.977 57.1972 4.60
2 0.975 0.502 0.975 56.8437 4.57
3 0.422 0.087 0.595 50.7211 3.95
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.197169
2 56.843661
3 50.721135
4 50.536132
5 49.040873
6 48.906208
7 48.859832
8 47.592622
9 47.551938
10 47.237950
11 47.191673
12 46.859923
13 46.814448
14 46.751626
15 46.319234
16 45.188251
17 45.054653
18 44.999667
19 44.464503
20 44.243123
21 43.719842
22 43.709061
23 43.643519
24 43.588655
25 43.569966
26 43.403208
27 43.383755
28 43.317580
29 43.274035
30 43.246090
31 43.222341
32 43.066267
33 43.045414
34 42.881349
35 42.856128
36 42.723279
37 42.580670
38 42.555107
39 42.433321
40 42.378285
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #64 of 79
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #64 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.978 0.504 0.977 +20.24 4.60 0 2 57.20/ 57.20
2 3 0.422 0.087 0.595 +14.98 3.95 13 2 50.72/ 50.72
3 14 0.068 0.816 0.351 +14.24 3.55 10 1 46.75/ 46.75
#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 $$
1 20.240876 2
2 14.979153 2
3 14.237347 1
$$
SET #2 of 12 TRIAL #65 of 79
----------------------------
Search Euler = 232.0 122.5 158.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6622
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.74335 (10.31)
Highest Score (Z-score): 54.001 (4.39)
Lowest Score (Z-score): -30.8332 (-3.84)
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 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 0.430 0.526 0.032 54.4126 4.43
2 0.866 0.144 0.311 53.4118 4.33
3 0.922 0.513 0.993 52.6440 4.26
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.412622
2 53.411770
3 52.644005
4 52.262984
5 46.125371
6 45.944774
7 44.904831
8 44.501549
9 44.350092
10 44.301524
11 43.992275
12 43.970851
13 43.457556
14 42.546562
15 42.532449
16 42.252415
17 41.586970
18 41.558560
19 41.446742
20 41.324027
21 41.149941
22 40.593379
23 40.320894
24 40.172679
25 39.869361
26 39.823332
27 39.706419
28 39.654632
29 39.579711
30 39.576061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #65 of 79
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #65 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.866 0.144 0.311 +21.88 4.33 0 1 53.41/ 53.41
2 3 0.922 0.513 0.993 +17.85 4.26 13 2 52.64/ 52.64
3 1 0.430 0.526 0.032 +14.95 4.43 12 1 54.41/ 54.41
#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 $$
1 21.880803 1
2 17.849345 2
3 14.952139 1
$$
SET #2 of 12 TRIAL #66 of 79
----------------------------
Search Euler = 152.8 43.4 292.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6371
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.80634 (10.04)
Highest Score (Z-score): 51.4527 (4.25)
Lowest Score (Z-score): -32.2082 (-4.08)
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 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 0.062 0.525 0.989 52.3467 4.33
2 0.066 0.529 0.991 52.0712 4.31
3 0.037 0.503 0.981 48.5947 3.96
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.346710
2 52.071181
3 48.594663
4 47.262071
5 45.325277
6 45.264304
7 45.093875
8 44.964721
9 44.919870
10 44.855038
11 44.747863
12 44.741939
13 44.708278
14 44.417944
15 42.858168
16 42.262214
17 42.231498
18 41.741092
19 41.722644
20 41.667888
21 41.568465
22 41.515455
23 41.263249
24 41.229803
25 41.045246
26 40.945412
27 40.876588
28 40.862170
29 40.762105
30 40.329286
31 39.633095
32 39.502629
33 39.487853
34 39.413663
35 39.399251
36 39.386474
37 39.346861
38 39.317069
39 39.297262
40 39.273278
41 39.163146
42 39.084269
43 38.998930
44 38.980354
45 38.940015
46 38.881371
47 38.441217
48 38.212994
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #66 of 79
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #66 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.037 0.503 0.981 +15.91 3.96 0 3 48.59/ 52.35
2 8 0.507 0.012 0.954 +14.59 3.60 11 1 44.96/ 44.96
3 4 0.030 0.425 0.150 +13.34 3.83 5 1 47.26/ 47.26
#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 $$
1 15.910060 3
2 14.585838 1
3 13.340366 1
$$
SET #2 of 12 TRIAL #67 of 79
----------------------------
Search Euler = 340.9 126.9 49.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.74256 (10.04)
Highest Score (Z-score): 51.0912 (4.22)
Lowest Score (Z-score): -30.7002 (-3.93)
Finding symmetry equivalents...
Done
803 unique interpolated peaks in FTF
Storing points...
Done
803 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.573 0.650 0.237 51.3069 4.24
2 0.124 0.552 0.003 50.0305 4.11
3 0.688 0.322 0.018 46.7956 3.79
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.306878
2 50.030519
3 46.795598
4 45.623680
5 45.541971
6 45.290426
7 44.732154
8 44.661866
9 44.479146
10 44.341330
11 43.467512
12 43.405776
13 43.388714
14 42.703908
15 42.666445
16 41.947856
17 41.934699
18 41.899778
19 41.710234
20 41.641688
21 41.180943
22 40.859864
23 40.827643
24 40.768235
25 40.430950
26 40.307148
27 40.259807
28 40.017458
29 39.995855
30 39.851381
31 39.627878
32 39.546397
33 39.489625
34 39.335761
35 39.325519
36 39.219578
37 39.181164
38 38.968045
39 38.851369
40 38.672682
41 38.536163
42 38.508771
43 38.450158
44 38.417939
45 38.395656
46 38.328613
47 38.231587
48 38.227807
49 38.224910
50 38.173218
51 38.134421
52 38.129533
53 38.085556
54 38.079139
55 37.970608
56 37.919672
57 37.857324
58 37.849299
59 37.710990
60 37.705821
61 37.624857
62 37.532443
63 37.530731
64 37.508351
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #67 of 79
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #67 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.124 0.552 0.003 +16.83 4.11 0 1 50.03/ 50.03
2 5 0.908 0.338 0.005 +15.16 3.67 5 1 45.54/ 45.54
3 1 0.573 0.650 0.237 +14.48 4.24 10 1 51.31/ 51.31
#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 $$
1 16.834596 1
2 15.158131 1
3 14.484131 1
$$
SET #2 of 12 TRIAL #68 of 79
----------------------------
Search Euler = 163.0 43.9 294.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.2114
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.20921 (9.94)
Highest Score (Z-score): 45.6084 (3.66)
Lowest Score (Z-score): -29.7451 (-3.92)
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 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 0.806 0.505 0.973 46.4316 3.75
2 0.807 0.508 0.974 46.0053 3.70
3 0.537 0.368 0.098 45.6358 3.67
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.431631
2 46.005258
3 45.635780
4 45.353980
5 44.461770
6 44.331065
7 44.298205
8 43.995660
9 43.939628
10 43.899131
11 43.823564
12 43.664393
13 43.607151
14 43.548925
15 43.197652
16 42.908449
17 42.897651
18 42.754707
19 42.731135
20 42.666432
21 42.607179
22 42.574673
23 42.438656
24 42.135680
25 42.077068
26 41.706766
27 41.551761
28 41.280328
29 41.216341
30 41.211550
31 41.171179
32 40.936167
33 40.872440
34 40.655493
35 40.559898
36 40.130095
37 39.991605
38 39.884188
39 39.824618
40 39.782975
41 39.771029
42 39.613329
43 39.542806
44 39.374694
45 39.290329
46 39.285663
47 39.265095
48 39.140945
49 39.060055
50 38.859804
51 38.575903
52 38.460910
53 38.335710
54 38.328979
55 38.306844
56 38.276892
57 38.089000
58 38.084899
59 38.039640
60 37.974568
61 37.883679
62 37.809060
63 37.780194
64 37.672787
65 37.663954
66 37.626757
67 37.569923
68 37.472730
69 37.282048
70 37.235414
71 37.224343
72 37.203240
73 37.203228
74 37.017168
75 37.005793
76 36.991369
77 36.917892
78 36.908188
79 36.842686
80 36.813786
81 36.792328
82 36.728023
83 36.721192
84 36.720715
85 36.683797
86 36.453022
87 36.384098
88 36.229248
89 36.197580
90 36.019727
91 36.015134
92 36.014907
93 35.973190
94 35.847401
95 35.764585
96 35.725900
97 35.661456
98 35.502717
99 35.424710
100 35.415567
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #68 of 79
0% 100%
|==| DONE
Top 123 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #68 of 79
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.537 0.368 0.098 +10.98 3.67 0 2 45.64/ 45.64
2 17 0.019 0.668 0.247 +10.07 3.39 9 3 42.90/ 42.90
3 31 0.693 0.950 0.917 +9.14 3.22 11 3 41.17/ 41.17
#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 $$
1 10.984219 2
2 10.067141 3
3 9.143224 3
$$
SET #2 of 12 TRIAL #69 of 79
----------------------------
Search Euler = 224.0 141.2 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3412
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.87854 (10.40)
Highest Score (Z-score): 50.5327 (4.20)
Lowest Score (Z-score): -39.0992 (-4.42)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.404 0.491 0.010 50.6598 4.21
2 0.401 0.489 0.010 50.5500 4.20
3 0.404 0.342 0.212 47.7698 3.93
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.659801
2 50.549987
3 47.769768
4 47.585984
5 46.643115
6 46.535790
7 46.480871
8 46.273275
9 46.203750
10 45.993828
11 45.563139
12 45.106335
13 45.025808
14 44.195018
15 44.137879
16 43.336176
17 43.156305
18 42.702003
19 41.445532
20 40.776514
21 40.671856
22 40.603720
23 40.306102
24 40.288030
25 40.086180
26 40.039447
27 39.942884
28 39.933765
29 39.855764
30 39.776653
31 39.699003
32 39.655660
33 39.604663
34 39.451624
35 39.385312
36 39.195848
37 39.056669
38 38.810689
39 38.681852
40 38.624262
41 38.569087
42 38.516845
43 38.427753
44 38.391577
45 38.310823
46 38.123419
47 37.979585
48 37.733564
49 37.699067
50 37.273860
51 37.177240
52 36.860081
53 36.778081
54 36.720028
55 36.698287
56 36.681949
57 36.598718
58 36.506526
59 36.442337
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #69 of 79
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #69 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.404 0.342 0.212 +14.17 3.93 0 2 47.77/ 47.77
2 1 0.404 0.491 0.010 +13.71 4.21 7 2 50.66/ 50.66
3 7 0.407 0.967 0.487 +12.60 3.81 12 5 46.48/ 46.48
#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 $$
1 14.174209 2
2 13.710036 2
3 12.602467 5
$$
SET #2 of 12 TRIAL #70 of 79
----------------------------
Search Euler = 146.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9309
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0521 (9.93)
Highest Score (Z-score): 56.3028 (4.66)
Lowest Score (Z-score): -29.218 (-3.95)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.710 0.813 0.938 56.6956 4.70
2 0.715 0.816 0.938 56.6885 4.70
3 0.354 0.502 0.032 52.6149 4.29
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.695645
2 56.688483
3 52.614929
4 52.288381
5 51.412526
6 51.352558
7 51.236871
8 49.119026
9 48.982621
10 47.353070
11 47.273640
12 47.226715
13 47.108430
14 47.107425
15 47.096619
16 46.983471
17 46.155927
18 46.105760
19 45.489858
20 45.327235
21 45.279072
22 45.251230
23 45.088195
24 45.059501
25 44.922641
26 44.501399
27 44.415878
28 43.552055
29 43.353184
30 43.295697
31 43.244012
32 43.084159
33 43.008054
34 43.005630
35 42.927531
36 42.750285
37 42.591296
38 42.586694
39 42.276082
40 42.259134
41 42.238846
42 41.939021
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #70 of 79
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #70 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.710 0.813 0.938 +21.45 4.70 0 2 56.70/ 56.70
2 7 0.665 0.474 0.992 +15.03 4.15 7 2 51.24/ 51.35
3 16 0.520 0.296 0.461 +14.15 3.72 14 2 46.98/ 47.27
#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 $$
1 21.452408 2
2 15.028639 2
3 14.149429 2
$$
SET #2 of 12 TRIAL #71 of 79
----------------------------
Search Euler = 148.6 50.5 308.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.236
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.40017 (9.99)
Highest Score (Z-score): 52.8959 (4.36)
Lowest Score (Z-score): -28.6213 (-3.81)
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 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 0.807 0.510 0.980 54.1533 4.48
2 0.810 0.515 0.981 54.1341 4.48
3 0.809 0.514 0.981 53.9066 4.46
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.153255
2 54.134079
3 53.906568
4 52.556570
5 52.131324
6 50.696826
7 47.223682
8 47.119812
9 46.997275
10 45.404860
11 45.303866
12 44.941704
13 44.133230
14 43.706973
15 43.704911
16 43.550233
17 43.278915
18 43.276645
19 43.201908
20 42.431367
21 42.423085
22 42.347227
23 42.341765
24 42.332631
25 42.236720
26 42.068009
27 41.734262
28 41.500838
29 41.454978
30 41.305696
31 41.232257
32 41.157192
33 40.912623
34 40.574656
35 40.098018
36 39.970440
37 39.953692
38 39.921942
39 39.911805
40 39.876005
41 39.775789
42 39.738888
43 39.730090
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #71 of 79
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #71 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.041 0.519 0.991 +19.99 4.32 0 1 52.56/ 52.56
2 2 0.810 0.515 0.981 +17.74 4.48 5 4 54.13/ 54.15
3 6 0.586 0.847 0.893 +12.95 4.13 11 1 50.70/ 50.70
#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 $$
1 19.986915 1
2 17.735476 4
3 12.948256 1
$$
SET #2 of 12 TRIAL #72 of 79
----------------------------
Search Euler = 167.7 37.3 275.1, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5863
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.041 (9.88)
Highest Score (Z-score): 58.8984 (4.94)
Lowest Score (Z-score): -31.6413 (-4.22)
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 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 0.984 0.884 0.837 59.9964 5.06
2 0.537 0.499 0.988 55.3631 4.59
3 0.534 0.497 0.988 54.8122 4.53
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.996393
2 55.363061
3 54.812230
4 54.389367
5 50.438244
6 50.416684
7 50.286315
8 48.556468
9 48.301509
10 47.328357
11 47.121433
12 47.054678
13 46.452705
14 46.176380
15 44.789881
16 44.590161
17 44.423127
18 44.402601
19 44.227926
20 44.066292
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #72 of 79
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #72 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.984 0.884 0.837 +21.95 5.06 0 2 60.00/ 60.00
2 2 0.537 0.499 0.988 +19.16 4.59 11 3 55.36/ 55.36
3 8 0.045 0.392 0.170 +15.88 3.90 12 1 48.56/ 48.56
#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 $$
1 21.949757 2
2 19.162412 3
3 15.884182 1
$$
SET #2 of 12 TRIAL #73 of 79
----------------------------
Search Euler = 297.2 72.8 347.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4577
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.87198 (9.76)
Highest Score (Z-score): 57.9225 (4.92)
Lowest Score (Z-score): -30.725 (-4.16)
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 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 0.056 0.523 0.979 58.4703 4.98
2 0.059 0.526 0.981 58.4578 4.98
3 0.018 0.649 0.094 51.2764 4.24
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.470258
2 58.457837
3 51.276365
4 51.222455
5 48.992057
6 47.294430
7 47.140366
8 47.131445
9 45.498297
10 45.340392
11 45.004698
12 44.930228
13 44.858708
14 44.670031
15 44.625511
16 44.057663
17 43.983296
18 43.738664
19 43.341879
20 43.271196
21 43.250841
22 43.104330
23 42.972381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #73 of 79
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #73 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.059 0.526 0.981 +20.32 4.98 0 2 58.46/ 58.47
2 3 0.018 0.649 0.094 +14.53 4.24 4 3 51.28/ 51.28
3 5 0.314 0.139 0.004 +11.20 4.01 11 1 48.99/ 48.99
#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 $$
1 20.319262 2
2 14.528711 3
3 11.201361 1
$$
SET #2 of 12 TRIAL #74 of 79
----------------------------
Search Euler = 162.9 41.2 283.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.74772 (10.02)
Highest Score (Z-score): 51.2606 (4.24)
Lowest Score (Z-score): -33.4755 (-4.21)
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 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 0.055 0.516 0.988 51.6729 4.28
2 0.057 0.520 0.989 51.0421 4.22
3 0.982 0.872 0.831 48.4319 3.96
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.672881
2 51.042051
3 48.431905
4 48.376591
5 45.889785
6 44.999151
7 44.944683
8 44.909028
9 44.251837
10 44.084019
11 44.002713
12 43.567144
13 43.189393
14 41.903939
15 41.877374
16 41.668221
17 41.651538
18 41.606857
19 41.156852
20 40.963098
21 40.877491
22 40.829574
23 40.721247
24 40.695126
25 40.658508
26 40.616587
27 40.462121
28 40.429377
29 40.219043
30 39.973960
31 39.954251
32 39.884884
33 39.798209
34 39.550284
35 39.493114
36 39.235770
37 39.166472
38 39.152194
39 39.005487
40 38.977461
41 38.866113
42 38.820628
43 38.671249
44 38.644793
45 38.642740
46 38.628484
47 38.555627
48 38.469283
49 38.467226
50 38.309828
51 38.303030
52 38.212044
53 38.200194
54 38.113362
55 38.047678
56 37.961853
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #74 of 79
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #74 of 79
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.055 0.516 0.988 +13.67 4.28 0 2 51.67/ 51.67
2 4 0.984 0.873 0.833 +10.89 3.95 10 2 48.38/ 48.43
3 10 0.325 0.177 0.114 +10.08 3.53 12 2 44.08/ 44.25
#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 $$
1 13.667828 2
2 10.891856 2
3 10.075983 2
$$
SET #2 of 12 TRIAL #75 of 79
----------------------------
Search Euler = 227.8 115.8 158.3, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.1561
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.05504 (10.03)
Highest Score (Z-score): 50.5334 (4.23)
Lowest Score (Z-score): -32.9061 (-4.08)
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 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 0.653 0.518 0.009 50.9178 4.27
2 0.873 0.146 0.315 47.9807 3.98
3 0.037 0.267 0.099 43.7042 3.55
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.917770
2 47.980693
3 43.704158
4 43.376278
5 41.421343
6 41.397016
7 41.274016
8 41.170691
9 41.072954
10 40.726409
11 40.389314
12 40.347310
13 39.920909
14 39.858316
15 39.608338
16 39.558689
17 39.413408
18 39.129048
19 39.112783
20 39.078596
21 38.830395
22 38.813849
23 38.798906
24 38.606113
25 38.513841
26 38.290852
27 38.222146
28 38.152998
29 38.067995
30 38.039929
31 37.980050
32 37.963605
33 37.892702
34 37.882568
35 37.726766
36 37.716936
37 37.701360
38 37.675173
39 37.674692
40 37.652461
41 37.609419
42 37.328443
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #75 of 79
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #75 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.873 0.146 0.315 +16.79 3.98 0 1 47.98/ 47.98
2 1 0.653 0.518 0.009 +14.21 4.27 12 1 50.92/ 50.92
3 4 0.637 0.254 0.050 +9.78 3.52 10 1 43.38/ 43.38
#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 $$
1 16.785597 1
2 14.208578 1
3 9.782639 1
$$
SET #2 of 12 TRIAL #76 of 79
----------------------------
Search Euler = 226.9 88.0 150.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2224 (9.28)
Highest Score (Z-score): 54.6916 (4.47)
Lowest Score (Z-score): -29.3225 (-4.58)
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 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 0.630 0.482 0.009 54.8473 4.48
2 0.670 0.161 0.744 49.4430 3.90
3 0.871 0.314 0.549 48.6536 3.82
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.847270
2 49.443045
3 48.653623
4 48.529918
5 47.677117
6 47.466877
7 47.072971
8 45.339664
9 44.811691
10 44.702795
11 44.522942
12 44.490301
13 44.380577
14 44.370225
15 44.361961
16 44.330338
17 44.204276
18 43.976597
19 43.782202
20 43.335703
21 43.288693
22 43.028934
23 42.873268
24 42.816311
25 42.750198
26 42.680142
27 42.203086
28 41.845607
29 41.766015
30 41.762723
31 41.599345
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #76 of 79
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #76 of 79
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.630 0.482 0.009 +19.54 4.48 0 1 54.85/ 54.85
2 2 0.670 0.161 0.744 +16.22 3.90 9 2 49.44/ 49.44
3 4 0.874 0.317 0.550 +15.37 3.80 14 2 48.53/ 48.65
#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 $$
1 19.542116 1
2 16.216932 2
3 15.374140 2
$$
SET #2 of 12 TRIAL #77 of 79
----------------------------
Search Euler = 354.1 29.3 263.7, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.1558
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.22719 (9.86)
Highest Score (Z-score): 47.8816 (4.12)
Lowest Score (Z-score): -40.6979 (-4.86)
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 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 0.676 0.871 0.067 48.1904 4.16
2 0.209 0.696 0.965 47.8394 4.12
3 0.207 0.694 0.964 47.5450 4.09
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.190396
2 47.839385
3 47.545010
4 47.144835
5 46.683164
6 45.792104
7 45.662169
8 44.614320
9 44.507307
10 44.238804
11 43.041535
12 43.023725
13 42.636857
14 42.406943
15 41.236945
16 40.677723
17 40.357866
18 40.339282
19 40.105608
20 39.966908
21 39.700461
22 39.698028
23 39.629901
24 39.588375
25 39.554361
26 39.468410
27 39.424523
28 39.318435
29 39.300245
30 38.978681
31 38.924959
32 38.876575
33 38.687170
34 38.630624
35 38.576169
36 38.492580
37 38.397000
38 38.388982
39 38.174442
40 38.094412
41 38.023983
42 37.955221
43 37.887074
44 37.815220
45 37.785115
46 37.622578
47 37.230831
48 37.222783
49 37.004908
50 36.980959
51 36.791841
52 36.675343
53 36.298763
54 36.273851
55 36.207970
56 36.170651
57 36.150584
58 36.122572
59 36.008867
60 35.637601
61 35.321664
62 35.274910
63 35.096974
64 35.065270
65 34.969450
66 34.938141
67 34.877755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #77 of 79
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #77 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.676 0.871 0.067 +16.85 4.16 0 1 48.19/ 48.19
2 2 0.209 0.696 0.965 +15.26 4.12 8 2 47.84/ 47.84
3 4 0.283 0.514 0.021 +14.16 4.05 8 2 47.14/ 47.14
#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 $$
1 16.852390 1
2 15.261158 2
3 14.161575 2
$$
SET #2 of 12 TRIAL #78 of 79
----------------------------
Search Euler = 24.2 36.1 244.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.9861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7177 (9.63)
Highest Score (Z-score): 50.992 (4.18)
Lowest Score (Z-score): -29.4827 (-4.17)
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 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 0.763 0.502 0.001 51.3605 4.22
2 0.995 0.542 0.990 50.9021 4.17
3 0.520 0.516 0.023 47.8207 3.85
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.360526
2 50.902147
3 47.820661
4 47.600594
5 47.394855
6 47.233631
7 46.956852
8 46.804453
9 46.624730
10 46.546604
11 46.119230
12 46.049534
13 45.788070
14 45.694816
15 45.493421
16 45.308195
17 44.542309
18 44.196985
19 43.629883
20 43.055774
21 43.040428
22 42.998244
23 42.639732
24 42.587394
25 42.303525
26 42.206733
27 42.131745
28 42.051680
29 41.889353
30 41.288511
31 40.997681
32 40.841923
33 40.566289
34 40.436584
35 40.429113
36 40.232587
37 40.198857
38 40.055603
39 39.768269
40 39.722705
41 39.617049
42 39.586681
43 39.561910
44 39.521800
45 39.511180
46 39.503630
47 39.480746
48 39.459748
49 39.458451
50 39.398317
51 39.354833
52 39.325736
53 39.319241
54 39.252372
55 39.121733
56 39.104713
57 39.085552
58 39.018579
59 39.001985
60 38.859480
61 38.719513
62 38.590128
63 38.541689
64 38.513970
65 38.483846
66 38.445740
67 38.428125
68 38.404922
69 38.252095
70 38.236223
71 38.235796
72 38.217662
73 38.167579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #78 of 79
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #78 of 79
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.995 0.542 0.990 +15.23 4.17 0 1 50.90/ 50.90
2 1 0.763 0.502 0.001 +14.59 4.22 5 1 51.36/ 51.36
3 3 0.520 0.516 0.023 +14.07 3.85 10 1 47.82/ 47.82
#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 $$
1 15.226872 1
2 14.587299 1
3 14.067574 1
$$
SET #2 of 12 TRIAL #79 of 79
----------------------------
Search Euler = 293.0 97.3 9.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 22.1124
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.91572 (9.72)
Highest Score (Z-score): 53.8138 (4.52)
Lowest Score (Z-score): -27.579 (-3.86)
Finding symmetry equivalents...
Done
812 unique interpolated peaks in FTF
Storing points...
Done
812 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.337 0.514 0.005 54.7154 4.61
2 0.336 0.514 0.004 54.6621 4.60
3 0.102 0.546 0.997 53.7661 4.51
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.715435
2 54.662059
3 53.766092
4 53.611010
5 51.927022
6 51.445345
7 49.850496
8 48.356201
9 48.273585
10 46.133216
11 46.049034
12 45.934857
13 45.887096
14 45.877162
15 45.084756
16 44.895949
17 44.828489
18 44.782480
19 44.671834
20 44.588545
21 44.515313
22 44.381934
23 44.356231
24 44.240532
25 44.035395
26 44.001045
27 43.927838
28 43.879792
29 43.794216
30 43.552068
31 42.885557
32 42.692337
33 42.660856
34 42.553646
35 42.124045
36 41.781750
37 41.018011
38 40.947568
39 40.937255
40 40.840615
41 40.692664
42 40.593893
43 40.512722
44 40.366434
45 40.289092
46 40.181184
47 40.159236
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 12 TRIAL #79 of 79
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 12 TRIAL #79 of 79
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.337 0.514 0.005 +20.89 4.61 0 2 54.72/ 54.72
2 5 0.828 0.514 0.007 +15.81 4.32 10 3 51.93/ 51.93
3 3 0.102 0.546 0.997 +14.66 4.51 5 2 53.77/ 53.77
#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 $$
1 20.886550 2
2 15.809139 3
3 14.658959 2
$$
-----------------------------
TRANSLATION FUNCTION #3 OF 12
-----------------------------
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Set #3: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
This TF set has 55 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 59.8 67.9 189.4 autoMR
3 55.8 70.8 196.0 autoMR
4 67.2 66.8 186.6 autoMR
5 49.6 83.9 179.2 autoMR
6 313.0 47.9 323.5 autoMR
7 297.6 104.2 9.1 autoMR
8 320.5 43.2 316.2 autoMR
9 237.1 63.9 195.9 autoMR
10 131.6 134.3 35.3 autoMR
11 223.6 29.8 218.5 autoMR
12 48.7 139.5 148.6 autoMR
13 310.5 40.9 324.2 autoMR
14 243.5 67.4 188.0 autoMR
15 48.5 72.0 198.7 autoMR
16 231.3 58.8 200.0 autoMR
17 137.2 130.0 28.8 autoMR
18 233.2 52.2 200.9 autoMR
19 48.3 48.8 209.1 autoMR
20 212.8 39.0 220.0 autoMR
21 232.5 134.3 153.4 autoMR
22 42.8 135.3 134.3 autoMR
23 224.0 49.8 211.4 autoMR
24 236.0 49.2 210.1 autoMR
25 135.5 47.6 324.3 autoMR
26 74.5 71.6 181.7 autoMR
27 224.5 43.4 213.3 autoMR
28 229.4 138.4 145.8 autoMR
29 131.7 126.3 21.3 autoMR
30 130.4 129.9 29.0 autoMR
31 127.4 51.0 334.2 autoMR
32 242.2 80.3 186.8 autoMR
33 215.6 52.0 215.8 autoMR
34 224.4 36.7 215.5 autoMR
35 220.6 137.4 143.0 autoMR
36 132.9 42.4 319.5 autoMR
37 123.6 129.8 29.3 autoMR
38 237.3 92.1 165.6 autoMR
39 338.8 148.9 68.8 autoMR
40 252.5 139.7 340.2 autoMR
41 143.0 44.0 311.4 autoMR
42 124.8 98.1 350.4 autoMR
43 136.9 133.0 22.3 autoMR
44 36.5 43.7 228.8 autoMR
45 310.5 52.3 330.7 autoMR
46 14.2 146.3 101.0 autoMR
47 311.6 54.9 321.5 autoMR
48 146.6 147.9 55.6 autoMR
49 138.8 140.5 38.1 autoMR
50 39.8 50.9 213.6 autoMR
51 36.8 34.8 227.6 autoMR
52 153.5 139.9 39.3 autoMR
53 293.3 91.6 7.0 autoMR
54 153.0 44.5 303.1 autoMR
55 29.7 149.1 112.2 autoMR
SET #3 of 12 TRIAL #1 of 55
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.2191
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 25.4941 (10.18)
Highest Score (Z-score): 70.9091 (4.46)
Lowest Score (Z-score): -10.672 (-3.55)
Finding symmetry equivalents...
Done
688 unique interpolated peaks in FTF
Storing points...
Done
688 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.466 0.505 0.998 72.2475 4.59
2 0.699 0.009 0.508 67.6586 4.14
3 0.704 0.014 0.509 67.5728 4.13
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 72.247514
2 67.658649
3 67.572823
4 67.211431
5 64.748913
6 64.706237
7 64.665950
8 64.530914
9 64.043645
10 63.876666
11 63.588499
12 63.531776
13 63.518823
14 63.089814
15 62.715478
16 62.339769
17 62.226076
18 62.134447
19 61.869075
20 61.628419
21 61.447467
22 60.664466
23 60.192598
24 59.892343
25 59.814776
26 59.761618
27 59.584367
28 59.416166
29 59.222167
30 59.168475
31 59.071256
32 58.998910
33 58.981643
34 58.518341
35 57.923763
36 57.751131
37 57.669929
38 57.373956
39 57.315582
40 57.292703
41 57.244679
42 57.218316
43 57.210118
44 57.159684
45 57.127294
46 57.089574
47 57.076974
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #1 of 55
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #1 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.466 0.505 0.998 +32.58 4.59 0 1 72.25/ 72.25
2 9 0.671 0.500 0.996 +30.93 3.79 4 2 64.04/ 64.04
3 8 0.215 0.853 0.194 +28.31 3.84 12 2 64.53/ 64.53
#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 $$
1 32.583691 1
2 30.931662 2
3 28.309535 2
$$
SET #3 of 12 TRIAL #2 of 55
---------------------------
Search Euler = 59.8 67.9 189.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0917
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.4856 (10.32)
Highest Score (Z-score): 69.8608 (4.69)
Lowest Score (Z-score): -17.3117 (-3.76)
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 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 0.466 0.511 0.995 70.1571 4.72
2 0.466 0.511 0.994 69.7809 4.68
3 0.426 0.014 0.521 68.5543 4.56
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.157087
2 69.780934
3 68.554311
4 68.365679
5 64.482359
6 64.238503
7 63.807161
8 63.651010
9 63.520207
10 63.233278
11 63.230025
12 63.083889
13 62.038486
14 61.933588
15 60.800763
16 58.626740
17 58.449087
18 58.425217
19 58.398379
20 58.333112
21 57.647565
22 57.576906
23 57.468419
24 57.376767
25 56.390065
26 56.274933
27 55.714673
28 55.583143
29 55.453483
30 55.430687
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #2 of 55
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #2 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.466 0.511 0.995 +31.74 4.72 0 2 70.16/ 70.16
2 8 0.157 0.487 0.505 +29.35 4.09 14 1 63.65/ 63.65
3 5 0.694 0.019 0.527 +26.86 4.17 15 3 64.48/ 64.48
#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 $$
1 31.743860 2
2 29.350513 1
3 26.859363 3
$$
SET #3 of 12 TRIAL #3 of 55
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.2764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.69 (10.04)
Highest Score (Z-score): 69.1582 (4.63)
Lowest Score (Z-score): -12.6033 (-3.51)
Finding symmetry equivalents...
Done
717 unique interpolated peaks in FTF
Storing points...
Done
717 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.461 0.509 0.993 69.9256 4.70
2 0.958 0.489 0.999 67.8916 4.50
3 0.957 0.487 0.999 67.4823 4.46
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.925648
2 67.891639
3 67.482250
4 64.907412
5 64.045919
6 63.654311
7 62.624827
8 62.484840
9 62.408342
10 62.016178
11 61.760912
12 61.556233
13 61.138320
14 61.091561
15 60.991474
16 60.718837
17 59.825776
18 59.606211
19 59.501323
20 59.481002
21 59.330825
22 58.710924
23 58.575716
24 58.502931
25 57.869784
26 57.679165
27 55.769111
28 55.730057
29 55.707622
30 55.706426
31 55.614824
32 55.547756
33 55.036388
34 55.015933
35 54.663638
36 54.656514
37 54.583414
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #3 of 55
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #3 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.461 0.509 0.993 +31.49 4.70 0 1 69.93/ 69.93
2 2 0.958 0.489 0.999 +29.33 4.50 10 2 67.89/ 67.89
3 7 0.625 0.507 0.486 +28.57 3.98 13 2 62.62/ 62.62
#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 $$
1 31.488635 1
2 29.328005 2
3 28.565690 2
$$
SET #3 of 12 TRIAL #4 of 55
---------------------------
Search Euler = 67.2 66.8 186.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9737
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6592 (10.48)
Highest Score (Z-score): 62.5192 (4.38)
Lowest Score (Z-score): -26.2873 (-4.10)
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 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 0.443 0.030 0.525 63.2978 4.45
2 0.445 0.031 0.525 63.1864 4.44
3 0.667 0.995 0.511 62.4351 4.37
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.297752
2 63.186362
3 62.435096
4 60.509354
5 60.189611
6 59.067377
7 57.598892
8 57.409064
9 57.397812
10 57.326356
11 56.391227
12 55.153322
13 54.849895
14 53.802065
15 52.355331
16 51.738339
17 51.731092
18 51.729491
19 51.555175
20 51.464883
21 51.433150
22 51.403536
23 51.302857
24 50.895558
25 50.307712
26 50.257226
27 50.154795
28 50.103339
29 50.060462
30 49.994962
31 49.989747
32 49.915957
33 49.762629
34 49.700179
35 49.656646
36 49.449441
37 49.395598
38 49.227016
39 48.425330
40 48.353517
41 48.325076
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #4 of 55
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #4 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.667 0.995 0.511 +26.58 4.37 0 1 62.44/ 62.44
2 7 0.675 0.512 0.004 +24.38 3.91 15 2 57.60/ 57.60
3 4 0.908 0.967 0.531 +23.04 4.19 5 2 60.51/ 60.51
#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 $$
1 26.576338 1
2 24.381942 2
3 23.041504 2
$$
SET #3 of 12 TRIAL #5 of 55
---------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1955
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4375 (10.38)
Highest Score (Z-score): 61.9609 (4.29)
Lowest Score (Z-score): -21.4756 (-3.75)
Finding symmetry equivalents...
Done
667 unique interpolated peaks in FTF
Storing points...
Done
667 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.953 0.495 0.017 62.6478 4.36
2 0.736 0.500 0.026 57.9124 3.90
3 0.009 0.487 0.491 57.1844 3.83
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.647750
2 57.912358
3 57.184433
4 56.993194
5 56.256153
6 55.983033
7 55.742920
8 53.722142
9 53.561328
10 53.220347
11 53.140802
12 53.105268
13 53.073130
14 52.819596
15 52.647733
16 52.395245
17 51.970661
18 51.945427
19 51.896782
20 51.642351
21 51.293485
22 51.261443
23 51.257380
24 50.817900
25 50.600634
26 50.570642
27 50.537087
28 50.476939
29 50.467632
30 50.231941
31 50.111198
32 49.772750
33 49.723189
34 49.488665
35 49.375154
36 49.215699
37 48.443631
38 48.406688
39 48.330358
40 48.255296
41 48.069978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #5 of 55
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #5 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.953 0.495 0.017 +23.70 4.36 0 1 62.65/ 62.65
2 4 0.008 0.487 0.490 +20.45 3.81 13 2 56.99/ 57.18
3 2 0.736 0.500 0.026 +19.80 3.90 5 1 57.91/ 57.91
#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 $$
1 23.701487 1
2 20.454870 2
3 19.803251 1
$$
SET #3 of 12 TRIAL #6 of 55
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.922
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4917 (10.11)
Highest Score (Z-score): 63.5907 (4.46)
Lowest Score (Z-score): -20.0543 (-3.81)
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 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 0.423 0.291 0.334 64.1789 4.52
2 0.222 0.968 0.512 63.7012 4.47
3 0.423 0.290 0.334 63.6992 4.47
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.178862
2 63.701232
3 63.699222
4 59.561857
5 58.655545
6 58.545167
7 57.324834
8 57.324347
9 55.392950
10 55.067763
11 55.034683
12 54.599123
13 54.257713
14 54.248822
15 54.162270
16 53.413684
17 52.697033
18 52.449918
19 52.246063
20 52.125750
21 51.991162
22 51.848156
23 51.549776
24 51.514612
25 51.494158
26 51.365810
27 50.581643
28 50.260422
29 50.247206
30 50.013513
31 49.794412
32 49.746685
33 49.711006
34 49.681714
35 49.494297
36 49.343501
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #6 of 55
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #6 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.222 0.968 0.512 +24.26 4.47 0 1 63.70/ 63.70
2 1 0.423 0.291 0.334 +20.93 4.52 9 3 64.18/ 64.18
3 12 0.974 0.997 0.516 +19.47 3.57 5 3 54.60/ 55.07
#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 $$
1 24.258731 1
2 20.931957 3
3 19.472711 3
$$
SET #3 of 12 TRIAL #7 of 55
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1853 (10.64)
Highest Score (Z-score): 64.4416 (4.82)
Lowest Score (Z-score): -32.357 (-4.28)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.356 0.533 0.991 64.7457 4.85
2 0.359 0.535 0.992 64.6352 4.84
3 0.627 0.505 0.012 57.7367 4.19
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.745698
2 64.635247
3 57.736736
4 57.575079
5 56.794750
6 55.838060
7 55.764107
8 55.379734
9 55.167779
10 55.154607
11 52.588033
12 52.407060
13 52.361597
14 52.052467
15 51.636505
16 51.055507
17 50.453073
18 50.257442
19 50.191449
20 50.135192
21 50.043968
22 49.957934
23 49.957308
24 49.791340
25 49.659650
26 49.552470
27 49.400060
28 49.384199
29 49.357766
30 49.242843
31 49.131497
32 48.556360
33 48.425924
34 48.228041
35 48.076866
36 48.025080
37 47.989610
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #7 of 55
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #7 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.356 0.533 0.991 +32.63 4.85 0 2 64.75/ 64.75
2 8 0.845 0.501 0.006 +20.92 3.97 10 3 55.38/ 55.76
3 5 0.075 0.017 0.500 +20.58 4.10 14 2 56.79/ 56.79
#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 $$
1 32.626156 2
2 20.916280 3
3 20.582711 2
$$
SET #3 of 12 TRIAL #8 of 55
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.18
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.7864 (10.09)
Highest Score (Z-score): 63.3004 (4.41)
Lowest Score (Z-score): -18.3413 (-3.68)
Finding symmetry equivalents...
Done
771 unique interpolated peaks in FTF
Storing points...
Done
771 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.550 0.519 0.993 64.1373 4.49
2 0.546 0.518 0.992 64.0741 4.49
3 0.197 0.971 0.500 63.9377 4.47
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.137310
2 64.074109
3 63.937727
4 63.853200
5 62.088185
6 58.099981
7 57.631799
8 56.565178
9 55.885907
10 55.753765
11 55.539315
12 54.507571
13 54.263645
14 54.198715
15 54.065047
16 53.880934
17 53.143639
18 52.980694
19 52.907474
20 52.741186
21 52.641917
22 52.293703
23 52.257931
24 52.242814
25 51.774230
26 51.647072
27 51.481581
28 51.342394
29 51.095103
30 50.949798
31 50.643585
32 50.350978
33 49.939035
34 49.747208
35 49.737926
36 49.605141
37 49.578614
38 49.561653
39 49.545750
40 49.519291
41 49.428151
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #8 of 55
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #8 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.197 0.971 0.500 +25.95 4.47 0 3 63.94/ 63.94
2 2 0.546 0.518 0.992 +24.60 4.49 14 2 64.07/ 64.14
3 16 0.006 0.838 0.236 +20.32 3.48 7 3 53.88/ 54.20
#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 $$
1 25.954679 3
2 24.600768 2
3 20.324335 3
$$
SET #3 of 12 TRIAL #9 of 55
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1541 (10.60)
Highest Score (Z-score): 77.5014 (6.07)
Lowest Score (Z-score): -26.5 (-3.74)
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 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 0.321 0.012 0.510 78.1064 6.13
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.106419
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #9 of 55
0% 100%
|==| DONE
Top 1 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #9 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG 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 0.321 0.012 0.510 +35.59 6.13 0 1 78.11/ 78.11
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.591718 1
$$
SET #3 of 12 TRIAL #10 of 55
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1997
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1732 (9.76)
Highest Score (Z-score): 57.7395 (4.26)
Lowest Score (Z-score): -20.8484 (-3.79)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.024 0.474 0.136 58.7587 4.36
2 0.026 0.476 0.137 58.6158 4.35
3 0.761 0.998 0.084 57.5272 4.24
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.758721
2 58.615793
3 57.527197
4 56.901267
5 56.878660
6 55.082264
7 54.861815
8 52.771291
9 52.741283
10 52.720083
11 52.208143
12 51.241584
13 50.833977
14 50.782238
15 50.713347
16 50.263542
17 50.246707
18 50.101683
19 49.200186
20 48.885657
21 48.825629
22 48.756591
23 48.350915
24 48.299180
25 48.249326
26 48.055706
27 48.038533
28 47.796837
29 47.637902
30 46.962600
31 46.922140
32 46.890261
33 46.802253
34 46.798903
35 46.769012
36 46.476169
37 46.387542
38 46.288652
39 46.132516
40 46.091589
41 46.091160
42 46.072904
43 46.067196
44 45.971082
45 45.914108
46 45.896606
47 45.895256
48 45.709266
49 45.661572
50 45.545605
51 45.367839
52 45.343692
53 45.170622
54 44.926570
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #10 of 55
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #10 of 55
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.024 0.474 0.136 +25.98 4.36 0 3 58.76/ 58.76
2 5 0.336 0.068 0.185 +23.63 4.17 10 3 56.88/ 56.90
3 6 0.176 0.995 0.514 +21.29 3.99 12 1 55.08/ 55.08
#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 $$
1 25.975600 3
2 23.630585 3
3 21.294943 1
$$
SET #3 of 12 TRIAL #11 of 55
----------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3485
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2258 (9.76)
Highest Score (Z-score): 59.192 (4.20)
Lowest Score (Z-score): -22.7851 (-4.20)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.038 0.012 0.515 60.1933 4.30
2 0.573 0.844 0.813 58.9331 4.17
3 0.832 0.172 0.119 57.9797 4.07
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.193280
2 58.933141
3 57.979692
4 57.039688
5 56.963564
6 55.592715
7 55.227327
8 55.225667
9 54.636587
10 54.447915
11 53.903091
12 53.447099
13 53.140647
14 53.110737
15 52.705307
16 52.498314
17 51.511051
18 51.242443
19 51.079842
20 50.576288
21 50.204667
22 49.568282
23 48.931930
24 48.520345
25 48.392156
26 48.280394
27 48.269661
28 47.938369
29 47.930002
30 47.914166
31 47.802411
32 47.751684
33 47.673615
34 47.481412
35 47.443802
36 47.434007
37 47.320736
38 47.289208
39 47.284766
40 47.243218
41 47.174662
42 47.117224
43 46.898749
44 46.846780
45 46.704629
46 46.691999
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #11 of 55
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #11 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.038 0.012 0.515 +25.31 4.30 0 2 60.19/ 60.19
2 2 0.573 0.844 0.813 +23.70 4.17 13 1 58.93/ 58.93
3 3 0.832 0.172 0.119 +19.79 4.07 13 1 57.98/ 57.98
#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 $$
1 25.308016 2
2 23.702579 1
3 19.787062 1
$$
SET #3 of 12 TRIAL #12 of 55
----------------------------
Search Euler = 48.7 139.5 148.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8652
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7874 (10.24)
Highest Score (Z-score): 62.0223 (4.71)
Lowest Score (Z-score): -28.9931 (-4.18)
Finding symmetry equivalents...
Done
663 unique interpolated peaks in FTF
Storing points...
Done
663 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.150 0.140 0.317 62.9104 4.80
2 0.171 0.167 0.328 58.5344 4.37
3 0.690 0.507 0.994 57.8468 4.30
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.910351
2 58.534432
3 57.846772
4 57.381718
5 57.336219
6 56.549768
7 56.278866
8 51.946672
9 51.877549
10 51.682547
11 51.653331
12 51.540977
13 51.520077
14 49.877258
15 49.715722
16 49.560195
17 49.391717
18 49.338141
19 49.050300
20 48.724317
21 48.663764
22 48.659712
23 48.592799
24 48.518118
25 48.484888
26 48.408038
27 48.126752
28 48.017049
29 47.522517
30 47.500629
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #12 of 55
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #12 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.150 0.140 0.317 +24.59 4.80 0 2 62.91/ 62.91
2 4 0.971 0.221 0.765 +24.06 4.26 13 2 57.38/ 57.38
3 3 0.690 0.507 0.994 +22.55 4.30 12 1 57.85/ 57.85
#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 $$
1 24.589982 2
2 24.063231 2
3 22.551854 1
$$
SET #3 of 12 TRIAL #13 of 55
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9177 (10.36)
Highest Score (Z-score): 56.4966 (4.11)
Lowest Score (Z-score): -22.3607 (-3.50)
Finding symmetry equivalents...
Done
695 unique interpolated peaks in FTF
Storing points...
Done
695 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.178 0.978 0.494 56.9536 4.15
2 0.554 0.522 0.999 56.5888 4.12
3 0.554 0.522 0.001 56.3608 4.10
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.953628
2 56.588750
3 56.360756
4 53.461390
5 53.280979
6 52.775716
7 52.664716
8 51.532604
9 51.472249
10 51.196240
11 50.984093
12 50.928717
13 50.869853
14 50.740433
15 50.518028
16 49.809473
17 49.733644
18 49.348159
19 49.173921
20 49.105020
21 48.973105
22 48.913293
23 48.814639
24 47.868701
25 47.621750
26 47.359431
27 47.229584
28 47.208564
29 46.993724
30 46.971849
31 46.767081
32 46.682991
33 46.597257
34 46.542943
35 46.450025
36 46.443653
37 46.203318
38 46.146073
39 46.092160
40 45.975568
41 45.865085
42 45.850627
43 45.662980
44 45.622967
45 45.553388
46 45.425675
47 45.410163
48 45.271615
49 45.145779
50 44.766240
51 44.724202
52 44.704439
53 44.528846
54 44.520082
55 44.415109
56 44.270637
57 44.180874
58 44.068667
59 43.990190
60 43.842947
61 43.784216
62 43.747539
63 43.721247
64 43.225162
65 43.194750
66 43.066205
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #13 of 55
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #13 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 14 0.974 0.014 0.523 +16.28 3.55 0 1 50.74/ 50.74
2 2 0.554 0.522 0.999 +15.12 4.12 14 2 56.59/ 56.59
3 7 0.725 0.493 0.998 +14.59 3.74 15 1 52.66/ 52.66
#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 $$
1 16.281830 1
2 15.122400 2
3 14.589370 1
$$
SET #3 of 12 TRIAL #14 of 55
----------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9775
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.19 (10.39)
Highest Score (Z-score): 62.8603 (4.78)
Lowest Score (Z-score): -29.3832 (-4.10)
Finding symmetry equivalents...
Done
826 unique interpolated peaks in FTF
Storing points...
Done
826 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.334 0.009 0.509 63.5134 4.84
2 0.332 0.007 0.509 63.5108 4.84
3 0.839 0.845 0.221 62.1046 4.71
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.513388
2 63.510806
3 62.104636
4 59.713215
5 55.472190
6 53.911947
7 53.084966
8 52.980079
9 52.756600
10 49.544422
11 49.400316
12 49.183244
13 48.409992
14 48.203495
15 47.948361
16 47.694193
17 47.666240
18 47.520090
19 47.296768
20 47.180389
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #14 of 55
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #14 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.839 0.845 0.221 +25.72 4.71 0 1 62.10/ 62.10
2 4 0.435 0.228 0.347 +24.00 4.48 11 2 59.71/ 59.71
3 1 0.334 0.009 0.509 +19.13 4.84 11 2 63.51/ 63.51
#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 $$
1 25.718436 1
2 24.002750 2
3 19.133226 2
$$
SET #3 of 12 TRIAL #15 of 55
----------------------------
Search Euler = 48.5 72.0 198.7, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1666
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6458 (9.83)
Highest Score (Z-score): 60.9322 (4.71)
Lowest Score (Z-score): -19.9109 (-3.52)
Finding symmetry equivalents...
Done
708 unique interpolated peaks in FTF
Storing points...
Done
708 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.940 0.475 0.994 61.8910 4.81
2 0.939 0.474 0.993 61.8560 4.80
3 0.116 0.464 0.475 53.8467 3.99
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.890960
2 61.855952
3 53.846706
4 53.017927
5 52.871633
6 52.372409
7 52.370669
8 52.060387
9 52.047938
10 51.947617
11 51.904099
12 51.889462
13 51.686663
14 51.659297
15 51.640371
16 51.630616
17 51.569926
18 51.433718
19 51.307418
20 51.055985
21 50.348064
22 50.061363
23 49.722549
24 49.605094
25 48.971279
26 48.156299
27 47.558754
28 47.474698
29 47.461711
30 47.400260
31 47.005329
32 46.795234
33 46.674837
34 46.554880
35 46.538361
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #15 of 55
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #15 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.939 0.474 0.993 +24.31 4.80 0 2 61.86/ 61.89
2 5 0.264 0.329 0.994 +23.70 3.89 9 2 52.87/ 53.02
3 3 0.116 0.464 0.475 +21.58 3.99 13 1 53.85/ 53.85
#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 $$
1 24.306017 2
2 23.702300 2
3 21.580438 1
$$
SET #3 of 12 TRIAL #16 of 55
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.199
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4255 (10.44)
Highest Score (Z-score): 66.574 (5.19)
Lowest Score (Z-score): -29.0078 (-3.97)
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 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 0.321 0.016 0.511 67.4370 5.27
2 0.272 0.133 0.852 55.9387 4.17
3 0.794 0.989 0.527 55.6067 4.14
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.436977
2 55.938738
3 55.606691
4 54.626691
5 53.636598
6 53.502266
7 51.668855
8 51.320833
9 50.154704
10 49.862418
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #16 of 55
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #16 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.321 0.016 0.511 +27.01 5.27 0 1 67.44/ 67.44
2 4 0.892 0.302 0.269 +19.28 4.04 13 1 54.63/ 54.63
3 3 0.794 0.989 0.527 +18.12 4.14 10 1 55.61/ 55.61
#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 $$
1 27.005529 1
2 19.283711 1
3 18.124424 1
$$
SET #3 of 12 TRIAL #17 of 55
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5332 (9.72)
Highest Score (Z-score): 60.1367 (4.59)
Lowest Score (Z-score): -21.0004 (-3.76)
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 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 0.170 0.986 0.508 60.7932 4.66
2 0.168 0.985 0.508 60.6421 4.64
3 0.996 0.508 0.977 58.1657 4.39
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.793206
2 60.642091
3 58.165697
4 56.093862
5 55.869055
6 55.618013
7 55.408375
8 54.624902
9 53.924529
10 53.827791
11 53.743209
12 51.396393
13 50.814382
14 50.725607
15 50.246799
16 49.468005
17 49.061955
18 48.991940
19 48.202050
20 48.159318
21 48.078241
22 47.724627
23 47.664523
24 47.654955
25 47.587254
26 47.444701
27 47.020967
28 46.904172
29 46.831789
30 46.773871
31 46.538577
32 46.452949
33 46.374396
34 46.306744
35 46.268143
36 46.235221
37 46.101236
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #17 of 55
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #17 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.170 0.986 0.508 +23.89 4.66 0 2 60.79/ 60.79
2 8 0.413 0.983 0.491 +20.58 4.02 5 1 54.62/ 54.62
3 7 0.468 0.986 0.937 +20.58 4.10 13 2 55.41/ 55.62
#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 $$
1 23.892995 2
2 20.579103 1
3 20.575498 2
$$
SET #3 of 12 TRIAL #18 of 55
----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8872
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8393 (10.14)
Highest Score (Z-score): 58.0905 (4.36)
Lowest Score (Z-score): -26.0708 (-3.94)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.316 0.011 0.512 59.1882 4.47
2 0.889 0.300 0.269 54.9051 4.05
3 0.891 0.303 0.271 54.3176 3.99
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.188218
2 54.905070
3 54.317585
4 53.421161
5 53.374042
6 52.394356
7 51.315595
8 51.217892
9 50.821990
10 49.754847
11 49.479535
12 49.342478
13 48.928352
14 48.856265
15 48.469551
16 48.338432
17 48.164893
18 47.999614
19 47.794144
20 47.778817
21 47.332337
22 47.120526
23 46.919221
24 46.865151
25 46.864290
26 46.722029
27 46.629235
28 46.566331
29 46.191791
30 46.044147
31 45.856292
32 45.442561
33 45.396937
34 45.393628
35 45.318916
36 45.295361
37 45.231900
38 45.136594
39 45.013958
40 44.703235
41 44.681094
42 44.622561
43 44.590678
44 44.562692
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #18 of 55
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #18 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.316 0.011 0.512 +20.18 4.47 0 1 59.19/ 59.19
2 2 0.889 0.300 0.269 +18.69 4.05 13 3 54.91/ 54.91
3 4 0.804 0.992 0.529 +15.64 3.90 10 2 53.42/ 53.42
#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 $$
1 20.178521 1
2 18.686396 3
3 15.635067 2
$$
SET #3 of 12 TRIAL #19 of 55
----------------------------
Search Euler = 48.3 48.8 209.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0891
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7886 (10.03)
Highest Score (Z-score): 59.2691 (4.53)
Lowest Score (Z-score): -27.5351 (-4.12)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.573 0.499 0.652 59.5845 4.56
2 0.073 0.969 0.154 59.2276 4.53
3 0.076 0.972 0.155 59.1501 4.52
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.584467
2 59.227610
3 59.150075
4 56.738295
5 56.340405
6 55.074990
7 54.235799
8 54.226390
9 54.152885
10 53.663745
11 53.576006
12 53.496881
13 53.308114
14 52.982959
15 52.004073
16 51.897675
17 51.723842
18 51.378235
19 51.125952
20 51.051371
21 50.951181
22 50.928257
23 50.830749
24 49.591252
25 49.242936
26 48.966204
27 48.453185
28 48.345908
29 48.225593
30 48.194302
31 48.154057
32 47.941179
33 47.862084
34 47.041906
35 46.892527
36 46.816971
37 46.200801
38 46.039918
39 45.041894
40 44.764080
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #19 of 55
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #19 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.573 0.499 0.652 +25.21 4.56 0 1 59.58/ 59.58
2 4 0.220 0.984 0.491 +23.81 4.28 9 3 56.74/ 56.74
3 2 0.073 0.969 0.154 +21.00 4.53 14 2 59.23/ 59.23
#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 $$
1 25.210503 1
2 23.808477 3
3 21.003327 2
$$
SET #3 of 12 TRIAL #20 of 55
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.413 (10.17)
Highest Score (Z-score): 53.6161 (4.05)
Lowest Score (Z-score): -37.0308 (-4.86)
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 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 0.647 0.189 0.573 54.1822 4.11
2 0.651 0.192 0.573 54.1363 4.10
3 0.080 0.182 0.183 52.1053 3.90
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.182185
2 54.136258
3 52.105337
4 51.967747
5 49.929828
6 49.551529
7 49.295388
8 48.677520
9 48.607779
10 47.921437
11 47.796225
12 47.491171
13 47.338631
14 47.196126
15 46.752631
16 46.734549
17 46.627365
18 46.623455
19 46.601962
20 45.786449
21 45.464047
22 45.258203
23 45.221480
24 45.200623
25 45.125848
26 44.842168
27 44.842080
28 44.496182
29 44.270152
30 44.213904
31 44.187165
32 44.064773
33 44.010417
34 43.974212
35 43.362800
36 43.152650
37 43.052350
38 42.997438
39 42.895389
40 42.836870
41 42.808090
42 42.758032
43 42.630924
44 42.466413
45 42.460859
46 42.439822
47 42.432007
48 42.411424
49 42.302396
50 41.602302
51 41.599801
52 41.570347
53 41.569260
54 41.513828
55 41.465852
56 41.435072
57 41.343116
58 41.296675
59 41.216840
60 41.192758
61 41.173196
62 41.172230
63 41.091410
64 40.963938
65 40.908262
66 40.854888
67 40.785454
68 40.723125
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #20 of 55
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #20 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.651 0.192 0.573 +17.19 4.10 0 3 54.14/ 54.18
2 4 0.078 0.180 0.182 +17.07 3.89 14 3 51.97/ 52.11
3 10 0.579 0.034 0.989 +14.37 3.49 12 2 47.92/ 47.92
#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 $$
1 17.189874 3
2 17.073920 3
3 14.374353 2
$$
SET #3 of 12 TRIAL #21 of 55
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2723
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5112 (10.44)
Highest Score (Z-score): 55.4109 (4.11)
Lowest Score (Z-score): -34.7915 (-4.53)
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 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 0.213 0.163 0.582 55.6128 4.13
2 0.216 0.165 0.582 55.6009 4.13
3 0.840 0.004 0.539 54.3378 4.01
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.612833
2 55.600944
3 54.337812
4 53.102507
5 52.728182
6 52.332959
7 51.010111
8 50.377768
9 49.581005
10 49.291610
11 49.231741
12 48.670247
13 48.437965
14 48.152205
15 48.126024
16 48.054965
17 48.046293
18 48.018187
19 48.017908
20 47.368087
21 47.322929
22 47.149690
23 46.997514
24 46.819641
25 46.433237
26 46.276345
27 46.123960
28 46.089253
29 45.843393
30 45.637427
31 45.595357
32 45.565458
33 44.995528
34 44.804494
35 44.752654
36 44.636639
37 44.538436
38 44.478550
39 44.454154
40 44.421174
41 44.352400
42 44.262227
43 44.175501
44 44.124470
45 43.865380
46 43.726173
47 43.464940
48 43.235629
49 43.224132
50 43.138817
51 43.074075
52 42.977051
53 42.948161
54 42.932036
55 42.872712
56 42.833118
57 42.765931
58 42.657828
59 42.644401
60 42.589095
61 42.519716
62 42.481602
63 42.466196
64 42.285882
65 42.244931
66 42.224179
67 41.952203
68 41.721019
69 41.674475
70 41.661194
71 41.655333
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #21 of 55
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #21 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.216 0.165 0.582 +23.82 4.13 0 3 55.60/ 55.61
2 4 0.618 0.822 0.220 +17.20 3.89 13 2 53.10/ 53.10
3 3 0.840 0.004 0.539 +15.60 4.01 7 1 54.34/ 54.34
#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 $$
1 23.821031 3
2 17.201913 2
3 15.598998 1
$$
SET #3 of 12 TRIAL #22 of 55
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1203
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0896 (10.30)
Highest Score (Z-score): 57.8034 (4.53)
Lowest Score (Z-score): -28.7828 (-3.87)
Finding symmetry equivalents...
Done
729 unique interpolated peaks in FTF
Storing points...
Done
729 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.355 0.016 0.512 58.9065 4.64
2 0.440 0.549 0.990 58.0500 4.56
3 0.879 0.027 0.503 56.8010 4.44
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.906487
2 58.049989
3 56.801038
4 50.887386
5 50.636234
6 50.535475
7 49.929486
8 49.821089
9 49.582392
10 49.169685
11 48.492632
12 47.750067
13 47.309760
14 46.536880
15 45.350772
16 45.048517
17 44.802060
18 44.718575
19 44.716089
20 44.711684
21 44.600187
22 44.263343
23 44.209807
24 44.085480
25 44.063746
26 44.028452
27 43.946734
28 43.819115
29 43.707812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #22 of 55
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #22 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.440 0.549 0.990 +22.66 4.56 0 1 58.05/ 58.05
2 1 0.355 0.016 0.512 +19.33 4.64 14 1 58.91/ 58.91
3 3 0.879 0.027 0.503 +17.94 4.44 14 1 56.80/ 56.80
#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 $$
1 22.658692 1
2 19.325176 1
3 17.943494 1
$$
SET #3 of 12 TRIAL #23 of 55
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2241
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3608 (10.19)
Highest Score (Z-score): 52.9287 (3.98)
Lowest Score (Z-score): -31.2049 (-4.28)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.317 0.005 0.508 53.7893 4.07
2 0.792 0.014 0.526 51.7799 3.87
3 0.210 0.002 0.490 51.3295 3.82
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.789262
2 51.779876
3 51.329508
4 50.945397
5 50.688863
6 48.325070
7 48.152299
8 47.902283
9 46.650816
10 46.614344
11 46.550533
12 46.469966
13 46.421951
14 45.893037
15 45.751494
16 45.750486
17 45.692130
18 45.607831
19 45.551112
20 45.516891
21 45.025562
22 44.555885
23 44.528019
24 44.487116
25 44.440559
26 44.234297
27 44.061801
28 43.881791
29 43.841940
30 43.559516
31 43.549928
32 43.399514
33 43.154454
34 43.105668
35 43.091323
36 43.053536
37 43.008809
38 42.939025
39 42.862116
40 42.795324
41 42.784916
42 42.633346
43 42.065444
44 41.955702
45 41.926173
46 41.876097
47 41.870367
48 41.848252
49 41.843802
50 41.813782
51 41.799447
52 41.751577
53 41.737797
54 41.667809
55 41.660649
56 41.650316
57 41.621908
58 41.354179
59 41.350835
60 41.345201
61 41.194659
62 41.185456
63 41.014966
64 40.949184
65 40.830161
66 40.718711
67 40.674628
68 40.563394
69 40.387657
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #23 of 55
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #23 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.792 0.014 0.526 +19.22 3.87 0 1 51.78/ 51.78
2 1 0.317 0.005 0.508 +15.74 4.07 10 1 53.79/ 53.79
3 13 0.657 0.195 0.585 +14.14 3.34 6 3 46.42/ 46.55
#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 $$
1 19.215873 1
2 15.738652 1
3 14.138879 3
$$
SET #3 of 12 TRIAL #24 of 55
----------------------------
Search Euler = 236.0 49.2 210.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0337
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5189 (10.07)
Highest Score (Z-score): 52.0643 (3.93)
Lowest Score (Z-score): -26.6469 (-3.89)
Finding symmetry equivalents...
Done
812 unique interpolated peaks in FTF
Storing points...
Done
812 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.946 0.075 52.8074 4.00
2 0.292 0.943 0.074 52.6924 3.99
3 0.015 0.975 0.490 52.0063 3.92
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.807448
2 52.692360
3 52.006291
4 51.976799
5 51.896767
6 50.304561
7 48.957969
8 48.888803
9 48.664699
10 48.547260
11 48.366808
12 48.020827
13 47.884337
14 47.806975
15 47.583153
16 47.258759
17 47.107733
18 47.057994
19 46.657288
20 46.457812
21 46.417101
22 46.315809
23 45.579622
24 45.572850
25 45.314731
26 45.312308
27 45.247229
28 45.105087
29 44.390466
30 44.342889
31 44.288596
32 44.258246
33 44.199484
34 44.126215
35 43.838033
36 43.778860
37 43.619389
38 43.566646
39 43.517618
40 43.499130
41 43.228212
42 43.191440
43 42.930570
44 42.919447
45 42.773450
46 42.664993
47 42.605327
48 42.534357
49 42.524166
50 42.490784
51 42.306448
52 42.239341
53 42.217609
54 42.196087
55 42.177770
56 42.029414
57 41.960802
58 41.769237
59 41.528481
60 41.441501
61 41.436644
62 41.432876
63 41.393945
64 41.178119
65 41.157152
66 40.849778
67 40.561295
68 40.510066
69 40.447332
70 40.218872
71 40.151530
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #24 of 55
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #24 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.943 0.074 +17.73 3.99 0 2 52.69/ 52.81
2 5 0.290 0.978 0.498 +17.51 3.91 11 2 51.90/ 51.98
3 3 0.015 0.975 0.490 +16.50 3.92 13 1 52.01/ 52.01
#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 $$
1 17.734654 2
2 17.510811 2
3 16.504785 1
$$
SET #3 of 12 TRIAL #25 of 55
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2508
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4431 (10.06)
Highest Score (Z-score): 59.2818 (4.65)
Lowest Score (Z-score): -22.2734 (-3.45)
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 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 0.325 0.522 0.993 60.1150 4.74
2 0.325 0.521 0.993 60.0725 4.73
3 0.801 0.018 0.498 52.8320 4.01
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.114960
2 60.072509
3 52.832003
4 50.340035
5 50.224797
6 49.604413
7 49.549801
8 48.131734
9 47.965124
10 47.788473
11 47.772933
12 47.644265
13 47.518041
14 47.115826
15 46.499312
16 46.449059
17 46.229482
18 46.168889
19 46.166856
20 46.048751
21 45.924293
22 45.907966
23 45.221310
24 45.074509
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #25 of 55
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #25 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.325 0.521 0.993 +23.48 4.73 0 2 60.07/ 60.11
2 3 0.801 0.018 0.498 +16.29 4.01 14 1 52.83/ 52.83
3 6 0.271 0.772 0.427 +15.83 3.69 12 1 49.60/ 49.60
#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 $$
1 23.483914 2
2 16.290115 1
3 15.834315 1
$$
SET #3 of 12 TRIAL #26 of 55
----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1815
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.49991 (10.51)
Highest Score (Z-score): 53.9873 (4.23)
Lowest Score (Z-score): -34.5505 (-4.19)
Finding symmetry equivalents...
Done
733 unique interpolated peaks in FTF
Storing points...
Done
733 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.666 0.009 0.514 54.4612 4.28
2 0.669 0.011 0.515 54.4128 4.27
3 0.896 0.962 0.527 53.0158 4.14
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.461200
2 54.412795
3 53.015849
4 52.800143
5 52.331628
6 52.252463
7 50.032596
8 49.883874
9 49.760965
10 47.253842
11 46.712192
12 46.705153
13 46.650986
14 46.553535
15 46.298062
16 46.297552
17 46.231412
18 46.147464
19 45.977429
20 45.911812
21 45.729881
22 45.405590
23 45.273495
24 45.114409
25 44.968081
26 44.784525
27 44.429927
28 44.388627
29 44.320687
30 44.235784
31 44.188415
32 44.110671
33 43.961231
34 43.704841
35 43.624779
36 43.290150
37 43.287147
38 43.079721
39 42.532210
40 42.392377
41 42.321034
42 42.302776
43 41.991129
44 41.981107
45 41.327905
46 41.254068
47 41.135501
48 41.023062
49 40.994216
50 40.926589
51 40.793561
52 40.774788
53 40.730132
54 40.560659
55 40.518285
56 40.445410
57 40.409149
58 40.382735
59 40.110671
60 40.108100
61 40.074742
62 40.010727
63 39.855069
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #26 of 55
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #26 of 55
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.666 0.009 0.514 +21.11 4.28 0 2 54.46/ 54.46
2 3 0.896 0.962 0.527 +19.74 4.14 5 2 53.02/ 53.02
3 6 0.470 0.070 0.531 +17.63 4.07 5 4 52.25/ 52.33
#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 $$
1 21.113380 2
2 19.739830 2
3 17.632918 4
$$
SET #3 of 12 TRIAL #27 of 55
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1433 (10.00)
Highest Score (Z-score): 51.5547 (3.94)
Lowest Score (Z-score): -30.6326 (-4.28)
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 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 0.221 0.001 0.492 52.4596 4.03
2 0.215 0.997 0.490 52.0790 3.99
3 0.537 0.085 0.258 51.3718 3.92
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.459627
2 52.079021
3 51.371816
4 50.368321
5 49.840783
6 49.722504
7 48.896691
8 47.005158
9 46.802232
10 46.735266
11 46.570409
12 46.527927
13 45.463775
14 45.439356
15 45.437421
16 45.345969
17 45.339947
18 45.195269
19 44.996357
20 44.580609
21 44.219144
22 44.120943
23 43.919656
24 43.908927
25 43.820082
26 43.770709
27 43.757534
28 43.668099
29 43.661775
30 43.348520
31 43.095012
32 42.869304
33 42.668986
34 42.666117
35 42.624444
36 42.612751
37 42.559189
38 42.556690
39 42.495182
40 42.477715
41 42.410944
42 42.116840
43 42.080500
44 41.862144
45 41.772615
46 41.182186
47 41.124339
48 41.115528
49 41.062314
50 41.013251
51 40.831027
52 40.775451
53 40.746649
54 40.741095
55 40.604234
56 40.567448
57 40.212024
58 40.179929
59 40.024381
60 39.989615
61 39.973278
62 39.953662
63 39.738983
64 39.659029
65 39.565446
66 39.492296
67 39.439020
68 39.438518
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #27 of 55
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #27 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.295 0.996 0.504 +17.35 3.82 0 1 50.37/ 50.37
2 7 0.011 0.995 0.492 +16.16 3.67 6 1 48.90/ 48.90
3 3 0.537 0.085 0.258 +15.09 3.92 9 2 51.37/ 51.37
#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 $$
1 17.354615 1
2 16.158416 1
3 15.090389 2
$$
SET #3 of 12 TRIAL #28 of 55
----------------------------
Search Euler = 229.4 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.5683
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.54585 (10.70)
Highest Score (Z-score): 52.2573 (3.99)
Lowest Score (Z-score): -32.8424 (-3.96)
Finding symmetry equivalents...
Done
733 unique interpolated peaks in FTF
Storing points...
Done
733 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.625 0.810 0.214 52.8579 4.05
2 0.624 0.809 0.214 52.8004 4.04
3 0.227 0.161 0.575 50.4000 3.82
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.857933
2 52.800406
3 50.400039
4 50.319084
5 50.234774
6 50.178248
7 50.158746
8 48.922406
9 48.361703
10 48.286502
11 48.282513
12 48.193461
13 47.990144
14 47.971896
15 47.760196
16 47.530360
17 47.287759
18 47.242599
19 47.160581
20 46.913027
21 46.734265
22 46.731565
23 45.476862
24 45.331999
25 45.166178
26 44.995022
27 44.965600
28 44.869431
29 44.866005
30 44.689297
31 44.677437
32 44.574966
33 44.327566
34 43.871929
35 43.815253
36 43.714144
37 43.564454
38 43.428675
39 43.358860
40 43.306901
41 42.978471
42 42.863691
43 42.453439
44 42.424380
45 42.161558
46 42.000975
47 41.922456
48 41.832009
49 41.666075
50 41.560564
51 41.394821
52 41.315030
53 41.261553
54 41.132967
55 41.069549
56 41.015259
57 40.892434
58 40.849942
59 40.603424
60 40.528299
61 40.381449
62 40.298239
63 40.294070
64 40.275506
65 40.195919
66 40.083880
67 39.929663
68 39.921082
69 39.889691
70 39.877571
71 39.855746
72 39.838149
73 39.830723
74 39.765728
75 39.632642
76 39.595467
77 39.591706
78 39.498302
79 39.458793
80 39.422622
81 39.418144
82 39.372026
83 39.319721
84 39.199459
85 39.185284
86 39.181113
87 39.152993
88 39.110887
89 38.934364
90 38.916687
91 38.898069
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #28 of 55
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #28 of 55
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.227 0.161 0.575 +17.61 3.82 0 3 50.40/ 50.40
2 2 0.624 0.809 0.214 +15.71 4.04 13 2 52.80/ 52.86
3 4 0.213 0.333 0.707 +14.19 3.81 5 2 50.32/ 50.32
#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 $$
1 17.608647 3
2 15.709259 2
3 14.193762 2
$$
SET #3 of 12 TRIAL #29 of 55
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3644 (9.80)
Highest Score (Z-score): 61.1324 (4.77)
Lowest Score (Z-score): -27.0693 (-4.23)
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 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 0.170 0.987 0.502 62.0121 4.86
2 0.168 0.986 0.501 61.9160 4.85
3 0.257 0.487 0.986 60.8912 4.75
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.012110
2 61.915969
3 60.891188
4 60.861117
5 59.452346
6 57.579736
7 52.987458
8 52.837162
9 51.671798
10 51.459142
11 51.202757
12 51.089475
13 50.333308
14 49.983868
15 49.966029
16 49.720778
17 49.512557
18 49.370913
19 49.353540
20 48.128650
21 48.080851
22 48.054238
23 48.023265
24 48.011145
25 47.990583
26 47.484740
27 47.323057
28 47.123802
29 46.705479
30 46.607081
31 46.603124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #29 of 55
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #29 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.170 0.987 0.502 +24.11 4.86 0 2 62.01/ 62.01
2 6 0.471 0.996 0.951 +22.96 4.41 13 1 57.58/ 57.58
3 5 0.018 0.511 0.967 +22.67 4.60 15 1 59.45/ 59.45
#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 $$
1 24.112008 2
2 22.964377 1
3 22.674255 1
$$
SET #3 of 12 TRIAL #30 of 55
----------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1727
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4933 (9.74)
Highest Score (Z-score): 56.1605 (4.38)
Lowest Score (Z-score): -23.4976 (-3.80)
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 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 0.263 0.500 0.999 56.9743 4.47
2 0.751 0.804 0.827 54.7115 4.23
3 0.179 0.995 0.510 54.3785 4.20
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.974275
2 54.711508
3 54.378543
4 50.805606
5 50.692799
6 49.734071
7 49.250188
8 48.678266
9 48.414032
10 48.204699
11 47.810947
12 47.799554
13 47.091601
14 46.929040
15 46.210857
16 46.027875
17 45.621364
18 45.498331
19 45.454776
20 45.437020
21 45.350851
22 45.290296
23 45.230960
24 45.197016
25 45.196171
26 45.163146
27 45.057387
28 44.688227
29 44.627397
30 44.221181
31 44.170754
32 43.684677
33 43.633844
34 43.379104
35 43.323008
36 43.257299
37 43.242294
38 43.204765
39 43.049865
40 42.948028
41 42.925396
42 42.905024
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #30 of 55
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #30 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.179 0.995 0.510 +21.74 4.20 0 1 54.38/ 54.38
2 2 0.751 0.804 0.827 +21.20 4.23 13 1 54.71/ 54.71
3 6 0.569 0.509 0.024 +18.49 3.72 14 1 49.73/ 49.73
#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 $$
1 21.740681 1
2 21.199615 1
3 18.493324 1
$$
SET #3 of 12 TRIAL #31 of 55
----------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4557
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4867 (9.93)
Highest Score (Z-score): 51.7205 (4.05)
Lowest Score (Z-score): -25.439 (-3.72)
Finding symmetry equivalents...
Done
729 unique interpolated peaks in FTF
Storing points...
Done
729 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.804 0.020 0.500 52.0502 4.09
2 0.809 0.025 0.499 51.7571 4.06
3 0.469 0.265 0.952 51.0931 3.99
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.050247
2 51.757083
3 51.093101
4 50.473740
5 50.389078
6 49.605537
7 48.187665
8 48.006638
9 47.947090
10 47.913538
11 47.505801
12 47.476952
13 46.475122
14 46.358016
15 46.266112
16 45.851935
17 45.590265
18 45.380175
19 45.310994
20 45.220122
21 45.104512
22 44.574421
23 44.415427
24 44.390598
25 44.358172
26 44.238566
27 44.018271
28 43.990693
29 43.896778
30 43.674961
31 43.559450
32 43.515787
33 43.206687
34 43.182634
35 42.875380
36 42.680856
37 42.587590
38 42.494106
39 42.429848
40 42.346499
41 42.339039
42 42.326957
43 42.296788
44 42.237643
45 42.151066
46 41.675746
47 41.384376
48 41.323316
49 41.284315
50 41.057790
51 40.938720
52 40.849761
53 40.793325
54 40.688519
55 40.638658
56 40.417854
57 40.341662
58 40.100852
59 40.100292
60 39.930378
61 39.768832
62 39.720819
63 39.515942
64 39.480183
65 39.455801
66 39.374817
67 39.244979
68 39.145380
69 39.143757
70 39.143302
71 39.073952
72 39.009402
73 38.966825
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #31 of 55
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #31 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.809 0.025 0.499 +17.34 4.06 0 2 51.76/ 52.05
2 7 0.260 0.762 0.429 +16.22 3.70 10 1 48.19/ 48.19
3 4 0.821 0.377 0.712 +15.19 3.93 8 2 50.47/ 50.47
#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 $$
1 17.339583 2
2 16.216532 1
3 15.190505 2
$$
SET #3 of 12 TRIAL #32 of 55
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5161 (10.25)
Highest Score (Z-score): 56.8538 (4.52)
Lowest Score (Z-score): -33.3918 (-4.28)
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 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 0.417 0.206 0.332 57.6779 4.60
2 0.420 0.210 0.333 57.6767 4.60
3 0.810 0.818 0.215 56.0953 4.45
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.677924
2 57.676661
3 56.095318
4 56.015086
5 54.351013
6 52.501086
7 51.855066
8 49.554420
9 49.359744
10 48.580062
11 48.534920
12 48.263835
13 48.240273
14 47.504399
15 47.454101
16 46.398560
17 46.311156
18 46.000473
19 45.618194
20 45.446315
21 45.420413
22 45.326193
23 45.097838
24 44.894781
25 44.716809
26 44.554940
27 44.537322
28 44.235610
29 44.161242
30 43.343794
31 43.181429
32 42.682237
33 42.678917
34 42.591629
35 42.425079
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #32 of 55
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #32 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.420 0.210 0.333 +22.40 4.60 0 2 57.68/ 57.68
2 3 0.810 0.818 0.215 +18.81 4.45 11 3 56.10/ 56.10
3 7 0.405 0.510 0.992 +18.31 4.03 12 1 51.86/ 51.86
#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 $$
1 22.396957 2
2 18.809560 3
3 18.312291 1
$$
SET #3 of 12 TRIAL #33 of 55
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8931
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3535 (10.03)
Highest Score (Z-score): 52.4298 (3.99)
Lowest Score (Z-score): -28.1987 (-4.04)
Finding symmetry equivalents...
Done
776 unique interpolated peaks in FTF
Storing points...
Done
776 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.849 0.984 0.065 53.0662 4.06
2 0.975 0.111 0.427 51.0103 3.85
3 0.792 0.023 0.524 50.7766 3.83
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.066167
2 51.010295
3 50.776614
4 50.681772
5 49.620709
6 49.571320
7 49.132531
8 48.839958
9 48.619847
10 48.561818
11 48.384604
12 48.162416
13 47.614241
14 47.553531
15 47.477430
16 47.189736
17 46.963746
18 46.758895
19 46.321200
20 46.309546
21 46.288612
22 46.197735
23 46.149009
24 45.953926
25 45.869215
26 45.850042
27 45.622760
28 45.582349
29 45.540100
30 45.220339
31 45.085438
32 45.084400
33 45.001441
34 44.978640
35 44.886195
36 44.821363
37 44.818171
38 44.793583
39 44.763413
40 44.663106
41 44.647192
42 44.487661
43 44.306221
44 44.235282
45 44.103780
46 44.099854
47 43.895372
48 43.652804
49 43.587412
50 43.371753
51 42.768815
52 42.569125
53 42.517410
54 42.344880
55 41.839460
56 41.316244
57 41.124463
58 41.073015
59 40.996283
60 40.943723
61 40.942677
62 40.797835
63 40.780844
64 40.706734
65 40.657752
66 40.458878
67 40.364454
68 40.347142
69 40.243206
70 40.175199
71 39.945882
72 39.871245
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #33 of 55
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #33 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.792 0.023 0.524 +18.86 3.83 0 2 50.78/ 50.78
2 16 0.566 0.026 0.983 +14.90 3.47 14 6 47.19/ 47.19
3 5 0.648 0.187 0.167 +14.25 3.71 12 4 49.62/ 49.62
#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 $$
1 18.862001 2
2 14.900838 6
3 14.245805 4
$$
SET #3 of 12 TRIAL #34 of 55
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8952
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8762 (9.79)
Highest Score (Z-score): 51.7767 (3.97)
Lowest Score (Z-score): -25.7798 (-3.95)
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 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 0.023 0.003 0.502 52.1628 4.01
2 0.284 0.985 0.500 51.7114 3.97
3 0.827 0.170 0.105 51.5717 3.95
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.162846
2 51.711434
3 51.571732
4 51.423883
5 51.332280
6 49.453371
7 48.560463
8 48.548173
9 48.226728
10 47.500415
11 46.215877
12 45.295480
13 45.111297
14 44.968825
15 44.822278
16 44.803552
17 44.728777
18 44.693801
19 44.660597
20 44.570704
21 44.455430
22 44.388999
23 43.918862
24 43.322585
25 43.257112
26 43.111015
27 43.051446
28 42.964578
29 42.914520
30 42.753097
31 42.479982
32 42.433096
33 41.967715
34 41.654067
35 41.652842
36 41.553951
37 41.398414
38 41.302677
39 41.301872
40 41.271427
41 41.259216
42 41.205277
43 41.139939
44 41.100409
45 41.060217
46 41.033641
47 41.009443
48 40.958397
49 40.847474
50 40.810569
51 40.711603
52 40.704205
53 40.578535
54 40.520680
55 40.516194
56 40.501886
57 40.425831
58 40.359886
59 40.335589
60 40.215557
61 40.019300
62 39.881571
63 39.847848
64 39.823435
65 39.689019
66 39.675408
67 39.657358
68 39.623213
69 39.534556
70 39.507586
71 39.480125
72 39.468417
73 39.462078
74 39.457131
75 39.442475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #34 of 55
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #34 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.023 0.003 0.502 +19.46 4.01 0 1 52.16/ 52.16
2 2 0.284 0.985 0.500 +18.14 3.97 6 2 51.71/ 51.71
3 6 0.070 0.173 0.184 +16.82 3.73 10 1 49.45/ 49.45
#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 $$
1 19.458088 1
2 18.142963 2
3 16.820678 1
$$
SET #3 of 12 TRIAL #35 of 55
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2949
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.51047 (10.83)
Highest Score (Z-score): 61.4666 (4.98)
Lowest Score (Z-score): -41.3383 (-4.51)
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 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 0.448 0.023 0.001 62.3538 5.06
2 0.918 0.941 0.086 52.9272 4.19
3 0.946 0.699 0.119 52.6963 4.17
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.353798
2 52.927223
3 52.696275
4 52.622242
5 49.982075
6 47.908283
7 47.700220
8 47.474857
9 47.338867
10 47.316480
11 46.811201
12 46.696329
13 46.692149
14 46.339951
15 45.705993
16 45.174200
17 45.153003
18 45.009398
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #35 of 55
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #35 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 12 0.875 0.015 0.526 +13.56 3.62 0 1 46.70/ 46.70
2 7 0.193 0.142 0.579 +12.86 3.71 6 2 47.70/ 47.70
3 3 0.946 0.699 0.119 +12.22 4.17 12 2 52.70/ 52.70
#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 $$
1 13.562807 1
2 12.855599 2
3 12.218883 2
$$
SET #3 of 12 TRIAL #36 of 55
----------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6252
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1589 (10.12)
Highest Score (Z-score): 56.1496 (4.45)
Lowest Score (Z-score): -28.204 (-3.89)
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 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 0.331 0.533 0.986 56.2135 4.45
2 0.097 0.165 0.318 50.7876 3.92
3 0.614 0.226 0.321 50.0458 3.84
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.213491
2 50.787588
3 50.045797
4 49.832782
5 49.479269
6 49.381135
7 48.979817
8 48.371845
9 46.087675
10 45.916945
11 45.525666
12 45.515643
13 45.487738
14 45.475447
15 45.401859
16 45.376050
17 45.094558
18 45.016202
19 45.008268
20 44.430890
21 44.369127
22 44.114656
23 44.094412
24 44.012165
25 43.986210
26 43.324744
27 43.109497
28 42.966411
29 42.956306
30 42.808504
31 42.753764
32 42.607295
33 42.593394
34 42.398670
35 42.337779
36 42.284449
37 42.135586
38 41.943228
39 41.790486
40 41.686531
41 41.647816
42 41.590240
43 41.589578
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #36 of 55
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #36 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.331 0.533 0.986 +20.21 4.45 0 1 56.21/ 56.21
2 7 0.605 0.214 0.318 +13.97 3.74 13 3 48.98/ 50.05
3 2 0.097 0.165 0.318 +12.85 3.92 13 1 50.79/ 50.79
#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 $$
1 20.211998 1
2 13.967593 3
3 12.847720 1
$$
SET #3 of 12 TRIAL #37 of 55
----------------------------
Search Euler = 123.6 129.8 29.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8053 (9.77)
Highest Score (Z-score): 51.6457 (4.18)
Lowest Score (Z-score): -27.518 (-3.92)
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 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 0.179 0.993 0.512 51.7866 4.20
2 0.286 0.531 0.007 48.9381 3.90
3 0.284 0.530 0.006 48.8274 3.89
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.786611
2 48.938097
3 48.827381
4 48.786641
5 47.374512
6 47.277492
7 47.223118
8 47.165519
9 47.154336
10 46.573240
11 46.325027
12 46.255133
13 45.678088
14 44.948641
15 44.796728
16 44.755306
17 44.729990
18 44.406247
19 44.392107
20 44.201339
21 43.939359
22 43.665490
23 43.451513
24 43.368664
25 43.235948
26 43.189915
27 42.893944
28 42.675884
29 42.449179
30 42.321606
31 42.261670
32 42.199720
33 42.167573
34 42.149026
35 42.016419
36 41.798574
37 41.754756
38 41.560501
39 41.297910
40 41.273530
41 41.271107
42 41.180364
43 41.165106
44 41.020547
45 40.823174
46 40.821375
47 39.654262
48 39.651266
49 39.624367
50 39.558233
51 39.542447
52 39.534936
53 39.252717
54 39.238897
55 39.194243
56 39.129099
57 39.123974
58 39.094724
59 39.075525
60 38.965682
61 38.922114
62 38.794010
63 38.678573
64 38.668675
65 38.641691
66 38.637967
67 38.578421
68 38.509368
69 38.499694
70 38.469619
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #37 of 55
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #37 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.179 0.993 0.512 +19.84 4.20 0 1 51.79/ 51.79
2 4 0.756 0.799 0.829 +14.59 3.89 13 1 48.79/ 48.79
3 2 0.286 0.531 0.007 +14.40 3.90 15 2 48.94/ 48.94
#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 $$
1 19.838844 1
2 14.587742 1
3 14.402129 2
$$
SET #3 of 12 TRIAL #38 of 55
----------------------------
Search Euler = 237.3 92.1 165.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1319
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.4688 (10.17)
Highest Score (Z-score): 48.7761 (3.96)
Lowest Score (Z-score): -29.4446 (-3.73)
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 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 0.132 0.022 0.528 49.7938 4.06
2 0.134 0.025 0.528 49.6887 4.05
3 0.472 0.556 0.030 47.8319 3.87
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.793768
2 49.688685
3 47.831870
4 47.690950
5 47.468173
6 47.417437
7 47.415014
8 47.120148
9 47.063659
10 45.797448
11 44.645343
12 43.306826
13 43.128255
14 42.908606
15 42.743105
16 42.712883
17 42.465050
18 42.259392
19 42.210941
20 41.503979
21 41.480461
22 41.383955
23 41.262396
24 41.229689
25 41.202545
26 41.127262
27 40.648200
28 40.638254
29 40.570625
30 40.565270
31 40.492200
32 40.438711
33 40.329025
34 40.072303
35 39.926045
36 39.881568
37 39.585373
38 39.401743
39 39.361110
40 39.259520
41 38.929058
42 38.714073
43 38.664723
44 38.661789
45 38.594039
46 38.590023
47 38.450632
48 38.209333
49 38.187614
50 38.141191
51 38.040914
52 38.024992
53 37.847718
54 37.762617
55 37.721138
56 37.707811
57 37.661878
58 37.659435
59 37.599065
60 37.555726
61 37.542761
62 37.512090
63 37.448699
64 37.394521
65 36.972142
66 36.963043
67 36.830612
68 36.749728
69 36.733293
70 36.653889
71 36.438608
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #38 of 55
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #38 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.395 0.039 0.059 +14.07 3.84 0 2 47.47/ 47.47
2 7 0.847 0.151 0.448 +11.21 3.83 12 1 47.42/ 47.42
3 10 0.024 0.515 0.189 +11.07 3.67 11 4 45.80/ 45.80
#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 $$
1 14.071447 2
2 11.212534 1
3 11.070198 4
$$
SET #3 of 12 TRIAL #39 of 55
----------------------------
Search Euler = 338.8 148.9 68.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.0706
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0478 (10.05)
Highest Score (Z-score): 50.3749 (4.01)
Lowest Score (Z-score): -33.5189 (-4.33)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.354 0.713 0.952 50.4891 4.02
2 0.911 0.497 0.004 50.2829 4.00
3 0.816 0.864 0.062 49.7288 3.95
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.489071
2 50.282896
3 49.728775
4 47.951634
5 47.027359
6 46.033068
7 45.611475
8 45.390937
9 45.368864
10 45.318368
11 45.073681
12 44.870183
13 44.674445
14 44.643463
15 44.403339
16 44.098702
17 44.088167
18 44.084602
19 43.977136
20 43.493469
21 43.117697
22 42.972494
23 42.692589
24 42.543228
25 42.512681
26 42.134762
27 41.475477
28 41.047197
29 41.032431
30 40.473854
31 40.267189
32 40.106107
33 39.983234
34 39.904229
35 39.854413
36 39.621260
37 39.574098
38 39.560201
39 39.544206
40 39.427038
41 39.397815
42 39.388454
43 39.367431
44 39.348103
45 39.227343
46 39.186657
47 39.133169
48 39.061602
49 38.919640
50 38.893245
51 38.696127
52 38.667193
53 38.660919
54 38.655596
55 38.623912
56 38.576775
57 38.526363
58 38.475829
59 38.422189
60 38.300803
61 38.066932
62 38.049202
63 37.967411
64 37.908570
65 37.855507
66 37.848883
67 37.755941
68 37.707951
69 37.695334
70 37.640550
71 37.508942
72 37.493502
73 37.471032
74 37.446417
75 37.376327
76 37.354614
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #39 of 55
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #39 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.497 0.004 +17.14 4.00 0 1 50.28/ 50.28
2 3 0.816 0.864 0.062 +15.48 3.95 9 2 49.73/ 49.73
3 1 0.354 0.713 0.952 +15.35 4.02 8 1 50.49/ 50.49
#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 $$
1 17.143710 1
2 15.483428 2
3 15.351029 1
$$
SET #3 of 12 TRIAL #40 of 55
----------------------------
Search Euler = 252.5 139.7 340.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4563
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8788 (9.62)
Highest Score (Z-score): 57.2127 (4.82)
Lowest Score (Z-score): -27.5692 (-4.00)
Finding symmetry equivalents...
Done
733 unique interpolated peaks in FTF
Storing points...
Done
733 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.685 0.709 0.881 57.2780 4.83
2 0.681 0.021 0.476 49.2831 3.99
3 0.681 0.022 0.476 49.2537 3.99
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.277952
2 49.283057
3 49.253667
4 48.708098
5 48.413400
6 48.117017
7 47.338435
8 47.311547
9 46.822369
10 46.765732
11 45.100157
12 44.759253
13 44.686051
14 44.631746
15 44.592258
16 44.573470
17 44.320320
18 44.287705
19 44.125551
20 44.115347
21 44.052399
22 43.488092
23 43.052814
24 42.971929
25 42.803255
26 42.556473
27 42.548427
28 42.339952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #40 of 55
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #40 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.685 0.709 0.881 +25.08 4.83 0 1 57.28/ 57.28
2 4 0.112 0.603 0.205 +17.94 3.93 13 3 48.71/ 48.71
3 8 0.324 0.626 0.551 +16.62 3.79 10 4 47.31/ 47.34
#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 $$
1 25.083963 1
2 17.936746 3
3 16.619228 4
$$
SET #3 of 12 TRIAL #41 of 55
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4481
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.935 (9.86)
Highest Score (Z-score): 60.8799 (5.07)
Lowest Score (Z-score): -26.6666 (-3.82)
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 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 0.322 0.529 0.984 61.0781 5.09
2 0.253 0.006 0.502 53.7278 4.34
3 0.341 0.183 0.331 50.6670 4.03
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.078092
2 53.727795
3 50.667040
4 50.256939
5 47.369367
6 46.713922
7 46.508565
8 45.968645
9 45.767940
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #41 of 55
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #41 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.322 0.529 0.984 +24.83 5.09 0 1 61.08/ 61.08
2 2 0.253 0.006 0.502 +18.70 4.34 15 1 53.73/ 53.73
3 3 0.341 0.183 0.331 +16.65 4.03 13 2 50.67/ 50.67
#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 $$
1 24.832225 1
2 18.700777 1
3 16.651619 2
$$
SET #3 of 12 TRIAL #42 of 55
----------------------------
Search Euler = 124.8 98.1 350.4, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5067
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.96927 (10.17)
Highest Score (Z-score): 55.5465 (4.58)
Lowest Score (Z-score): -37.4721 (-4.57)
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 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 0.980 0.973 0.492 55.8988 4.61
2 0.733 0.432 0.916 51.6325 4.19
3 0.736 0.436 0.920 51.4593 4.18
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.898790
2 51.632481
3 51.459260
4 48.747779
5 48.366126
6 48.017344
7 47.094635
8 44.404456
9 44.318227
10 44.140895
11 44.126584
12 43.402434
13 42.165536
14 42.146696
15 41.981062
16 40.947858
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #42 of 55
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #42 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.980 0.973 0.492 +15.98 4.61 0 1 55.90/ 55.90
2 4 0.191 0.952 0.479 +15.24 3.91 5 1 48.75/ 48.75
3 2 0.733 0.432 0.916 +15.06 4.19 16 2 51.63/ 51.63
#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 $$
1 15.978830 1
2 15.240592 1
3 15.063073 2
$$
SET #3 of 12 TRIAL #43 of 55
----------------------------
Search Euler = 136.9 133.0 22.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.6505
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.2063 (10.01)
Highest Score (Z-score): 54.7805 (4.65)
Lowest Score (Z-score): -27.1964 (-3.54)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.167 0.981 0.504 55.2884 4.70
2 0.021 0.504 0.972 52.0410 4.38
3 0.022 0.505 0.972 51.9619 4.37
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.288373
2 52.040956
3 51.961890
4 51.041779
5 50.762051
6 50.537434
7 50.109454
8 50.055138
9 49.324029
10 48.577201
11 47.674197
12 47.533058
13 46.234124
14 46.163923
15 46.149620
16 46.012899
17 45.343778
18 45.290569
19 45.233064
20 44.371343
21 44.036604
22 43.777459
23 43.154557
24 41.857483
25 41.571366
26 41.490073
27 41.479408
28 41.474837
29 41.429917
30 41.207129
31 41.089517
32 40.656842
33 40.481642
34 40.453032
35 40.451553
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #43 of 55
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #43 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.022 0.505 0.972 +18.60 4.37 0 2 51.96/ 52.04
2 6 0.250 0.876 0.078 +17.64 4.23 7 1 50.54/ 50.54
3 1 0.167 0.981 0.504 +17.28 4.70 15 1 55.29/ 55.29
#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 $$
1 18.601178 2
2 17.637628 1
3 17.275064 1
$$
SET #3 of 12 TRIAL #44 of 55
----------------------------
Search Euler = 36.5 43.7 228.8, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7482
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0502 (9.65)
Highest Score (Z-score): 57.1773 (4.78)
Lowest Score (Z-score): -32.2034 (-4.48)
Finding symmetry equivalents...
Done
736 unique interpolated peaks in FTF
Storing points...
Done
736 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.766 0.514 0.006 58.3352 4.90
2 0.220 0.987 0.494 55.5316 4.61
3 0.255 0.486 0.989 51.4686 4.19
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.335221
2 55.531605
3 51.468616
4 48.286265
5 48.194533
6 47.964961
7 47.732251
8 47.377483
9 47.332889
10 47.168319
11 46.776249
12 46.746773
13 46.646113
14 45.027128
15 44.643423
16 44.371861
17 44.247687
18 44.063639
19 43.972079
20 43.968828
21 43.781530
22 43.255742
23 43.007362
24 42.973024
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #44 of 55
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #44 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.766 0.514 0.006 +21.37 4.90 0 1 58.34/ 58.34
2 2 0.220 0.987 0.494 +20.30 4.61 14 1 55.53/ 55.53
3 4 0.119 0.880 0.580 +14.12 3.86 15 2 48.29/ 48.29
#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 $$
1 21.367617 1
2 20.296887 1
3 14.122573 2
$$
SET #3 of 12 TRIAL #45 of 55
----------------------------
Search Euler = 310.5 52.3 330.7, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4093
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.35413 (10.21)
Highest Score (Z-score): 53.2701 (4.40)
Lowest Score (Z-score): -31.3085 (-3.88)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.844 0.513 0.991 54.2717 4.50
2 0.225 0.960 0.508 53.6712 4.44
3 0.422 0.303 0.339 52.7893 4.35
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.271699
2 53.671248
3 52.789258
4 50.377689
5 48.397150
6 48.350577
7 47.885143
8 47.504325
9 46.864769
10 46.510568
11 46.064394
12 46.036849
13 43.763707
14 43.758977
15 43.412144
16 42.912798
17 42.495659
18 42.341644
19 41.903368
20 41.325955
21 41.261118
22 40.947132
23 40.890683
24 40.603323
25 40.593622
26 40.582918
27 40.493096
28 40.461796
29 40.434003
30 40.407648
31 40.213792
32 40.202203
33 39.961490
34 39.944939
35 39.796897
36 39.415399
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #45 of 55
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #45 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.844 0.513 0.991 +15.77 4.50 0 1 54.27/ 54.27
2 2 0.225 0.960 0.508 +14.76 4.44 14 1 53.67/ 53.67
3 4 0.550 0.924 0.965 +13.94 4.12 11 1 50.38/ 50.38
#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 $$
1 15.771564 1
2 14.762627 1
3 13.943399 1
$$
SET #3 of 12 TRIAL #46 of 55
----------------------------
Search Euler = 14.2 146.3 101.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.494
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.51189 (10.08)
Highest Score (Z-score): 49.4771 (4.16)
Lowest Score (Z-score): -30.2357 (-3.75)
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 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 0.646 0.029 0.040 49.8451 4.20
2 0.373 0.020 0.518 49.8132 4.20
3 0.649 0.033 0.041 49.6830 4.18
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.845062
2 49.813172
3 49.683016
4 49.532337
5 49.021456
6 48.953943
7 43.972792
8 42.456607
9 42.024881
10 41.995687
11 41.790192
12 41.703019
13 41.665183
14 41.649228
15 41.607672
16 41.156808
17 40.873082
18 40.667792
19 40.654176
20 40.546843
21 40.108335
22 39.919748
23 39.919448
24 39.782711
25 39.564475
26 39.563802
27 39.476055
28 39.464644
29 39.356804
30 39.338965
31 39.175238
32 39.111162
33 39.033184
34 38.910960
35 38.906910
36 38.881752
37 38.878688
38 38.837625
39 38.655292
40 38.316095
41 38.264230
42 38.185205
43 38.179784
44 38.102755
45 38.069254
46 38.036623
47 38.025219
48 38.022881
49 37.634116
50 37.441976
51 37.429198
52 37.327293
53 37.205100
54 37.177166
55 37.048054
56 37.012295
57 36.972192
58 36.764613
59 36.662623
60 36.541487
61 36.442928
62 36.392491
63 36.323096
64 36.242645
65 36.139209
66 36.134122
67 36.121798
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #46 of 55
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #46 of 55
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.646 0.029 0.040 +17.91 4.20 0 2 49.85/ 49.85
2 2 0.373 0.020 0.518 +16.38 4.20 15 1 49.81/ 49.81
3 6 0.911 0.517 0.018 +14.15 4.11 9 1 48.95/ 48.95
#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 $$
1 17.914101 2
2 16.381002 1
3 14.147960 1
$$
SET #3 of 12 TRIAL #47 of 55
----------------------------
Search Euler = 311.6 54.9 321.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.65178 (10.05)
Highest Score (Z-score): 56.9443 (4.81)
Lowest Score (Z-score): -35.0727 (-4.35)
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 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 0.222 0.971 0.508 57.9863 4.91
2 0.225 0.972 0.509 57.6693 4.88
3 0.563 0.527 0.005 47.0080 3.82
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.986283
2 57.669250
3 47.007966
4 46.448495
5 45.950011
6 45.825898
7 45.719633
8 44.711611
9 44.594232
10 44.300148
11 44.254036
12 44.120132
13 44.037934
14 42.980200
15 42.914340
16 42.889980
17 42.873073
18 42.754999
19 42.632067
20 42.268604
21 42.227573
22 42.217187
23 42.215799
24 42.166448
25 42.120269
26 42.062686
27 41.995171
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #47 of 55
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #47 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.222 0.971 0.508 +20.96 4.91 0 2 57.99/ 57.99
2 22 0.513 0.622 0.691 +9.45 3.34 11 1 42.22/ 42.22
3 11 0.557 0.190 0.158 +9.22 3.54 13 2 44.25/ 44.71
#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 $$
1 20.960515 2
2 9.453602 1
3 9.223034 2
$$
SET #3 of 12 TRIAL #48 of 55
----------------------------
Search Euler = 146.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3078
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.97671 (9.81)
Highest Score (Z-score): 51.1907 (4.30)
Lowest Score (Z-score): -30.3832 (-4.01)
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 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 0.363 0.084 0.204 51.7080 4.36
2 0.152 0.780 0.456 49.1233 4.09
3 0.034 0.462 0.125 48.9155 4.07
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.707957
2 49.123293
3 48.915460
4 48.863821
5 48.662861
6 48.590892
7 47.817793
8 47.359899
9 46.567210
10 46.209793
11 46.187090
12 45.791495
13 45.602288
14 43.576683
15 43.168040
16 42.949828
17 42.921382
18 42.609546
19 42.523595
20 42.432193
21 42.358747
22 42.172281
23 42.048718
24 42.006805
25 41.745638
26 41.298477
27 41.273695
28 41.166377
29 41.142276
30 41.135879
31 41.037224
32 41.011407
33 40.948600
34 40.224165
35 40.120002
36 39.873432
37 39.777914
38 39.742525
39 39.657399
40 39.560731
41 39.550277
42 39.547450
43 39.448538
44 39.365445
45 39.202783
46 39.018118
47 38.888793
48 38.732984
49 38.552209
50 38.500611
51 38.488851
52 38.460861
53 38.449459
54 38.357650
55 38.297536
56 38.289422
57 38.279301
58 38.177194
59 38.126062
60 37.930578
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #48 of 55
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #48 of 55
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.363 0.084 0.204 +17.52 4.36 0 1 51.71/ 51.71
2 3 0.034 0.462 0.125 +17.25 4.07 11 1 48.92/ 48.92
3 5 0.155 0.902 0.081 +15.40 4.05 4 2 48.66/ 48.66
#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 $$
1 17.515728 1
2 17.250309 1
3 15.403076 2
$$
SET #3 of 12 TRIAL #49 of 55
----------------------------
Search Euler = 138.8 140.5 38.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.853
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.09269 (9.93)
Highest Score (Z-score): 56.2721 (4.95)
Lowest Score (Z-score): -30.5378 (-3.79)
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 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 0.026 0.457 0.136 56.4018 4.96
2 0.020 0.450 0.132 56.2554 4.95
3 0.994 0.427 0.124 52.3747 4.56
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.401847
2 56.255359
3 52.374727
4 49.335170
5 49.295763
6 45.904460
7 45.696440
8 44.805674
9 43.306056
10 43.251272
11 42.930196
12 42.614306
13 41.728456
14 40.384824
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #49 of 55
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #49 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.020 0.450 0.132 +24.01 4.95 0 3 56.26/ 56.40
2 7 0.340 0.066 0.189 +14.47 3.89 11 2 45.70/ 45.90
3 4 0.170 0.986 0.511 +13.67 4.25 12 2 49.34/ 49.34
#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 $$
1 24.010856 3
2 14.471195 2
3 13.665379 2
$$
SET #3 of 12 TRIAL #50 of 55
----------------------------
Search Euler = 39.8 50.9 213.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.5218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.324 (9.75)
Highest Score (Z-score): 52.3745 (4.31)
Lowest Score (Z-score): -27.5052 (-3.88)
Finding symmetry equivalents...
Done
826 unique interpolated peaks in FTF
Storing points...
Done
826 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.548 0.482 0.637 52.6598 4.34
2 0.083 0.213 0.934 48.3585 3.90
3 0.396 0.484 0.487 47.8012 3.85
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.659809
2 48.358539
3 47.801225
4 47.789315
5 47.270850
6 46.915744
7 46.903783
8 46.692145
9 46.230427
10 46.221131
11 45.655332
12 45.038073
13 44.972322
14 44.815100
15 44.745605
16 44.606546
17 44.577431
18 43.877165
19 43.668748
20 43.570752
21 43.279347
22 42.595799
23 42.484557
24 42.439798
25 42.378408
26 42.367959
27 42.309369
28 42.053435
29 41.495084
30 41.378004
31 41.258954
32 41.195459
33 41.055790
34 40.871744
35 40.832086
36 40.818309
37 40.797762
38 40.740325
39 40.695517
40 40.691824
41 40.680823
42 40.603773
43 40.593726
44 40.526934
45 40.417334
46 40.262088
47 40.204987
48 40.145348
49 40.084340
50 40.069770
51 39.696347
52 39.651154
53 39.602119
54 39.498934
55 39.403151
56 39.378425
57 39.346803
58 39.261975
59 39.211611
60 39.201500
61 39.027631
62 38.983746
63 38.942822
64 38.908267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #50 of 55
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #50 of 55
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.548 0.482 0.637 +16.82 4.34 0 1 52.66/ 52.66
2 10 0.745 0.484 0.991 +13.09 3.68 10 1 46.22/ 46.22
3 11 0.377 0.468 0.484 +12.79 3.63 5 3 45.66/ 47.80
#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 $$
1 16.816296 1
2 13.087664 1
3 12.794666 3
$$
SET #3 of 12 TRIAL #51 of 55
----------------------------
Search Euler = 36.8 34.8 227.6, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5655
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.77881 (9.82)
Highest Score (Z-score): 62.4969 (5.37)
Lowest Score (Z-score): -31.9802 (-4.25)
Finding symmetry equivalents...
Done
758 unique interpolated peaks in FTF
Storing points...
Done
758 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.777 0.518 0.008 63.9490 5.51
2 0.262 0.494 0.991 51.4681 4.24
3 0.792 0.177 0.770 48.4843 3.94
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.948986
2 51.468078
3 48.484291
4 47.366452
5 46.571147
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #51 of 55
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #51 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.777 0.518 0.008 +25.95 5.51 0 1 63.95/ 63.95
2 4 0.079 0.973 0.126 +14.89 3.83 8 1 47.37/ 47.37
3 5 0.383 0.133 0.429 +13.57 3.75 14 1 46.57/ 46.57
#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 $$
1 25.954810 1
2 14.891080 1
3 13.569723 1
$$
SET #3 of 12 TRIAL #52 of 55
----------------------------
Search Euler = 153.5 139.9 39.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.6759
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.52829 (9.96)
Highest Score (Z-score): 53.9446 (4.76)
Lowest Score (Z-score): -31.5197 (-3.82)
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 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 0.155 0.960 0.507 55.1002 4.88
2 0.157 0.964 0.508 54.8731 4.85
3 0.997 0.118 0.557 45.5229 3.92
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.100176
2 54.873147
3 45.522873
4 45.487394
5 45.241078
6 44.721664
7 44.577403
8 44.500761
9 43.666891
10 43.378654
11 43.077743
12 42.858521
13 42.280564
14 41.506874
15 41.473753
16 41.318940
17 41.296796
18 41.193303
19 40.915396
20 40.899351
21 40.063679
22 40.042874
23 39.948595
24 39.637160
25 39.481571
26 39.386062
27 39.350497
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #52 of 55
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #52 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.157 0.964 0.508 +21.85 4.85 0 2 54.87/ 55.10
2 3 0.997 0.118 0.557 +13.32 3.92 6 5 45.52/ 45.52
3 5 0.419 0.976 0.493 +13.24 3.89 5 1 45.24/ 45.24
#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 $$
1 21.853761 2
2 13.323811 5
3 13.244701 1
$$
SET #3 of 12 TRIAL #53 of 55
----------------------------
Search Euler = 293.3 91.6 7.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.695
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.41582 (10.21)
Highest Score (Z-score): 62.5372 (5.59)
Lowest Score (Z-score): -39.1509 (-4.36)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.832 0.497 0.009 62.8098 5.62
2 0.567 0.767 0.843 48.3419 4.20
3 0.308 0.507 0.762 47.7022 4.14
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.809792
2 48.341878
3 47.702196
4 45.473199
5 45.339246
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #53 of 55
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #53 of 55
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.832 0.497 0.009 +30.03 5.62 0 1 62.81/ 62.81
2 2 0.567 0.767 0.843 +12.73 4.20 11 1 48.34/ 48.34
3 3 0.308 0.507 0.762 +12.47 4.14 12 1 47.70/ 47.70
#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 $$
1 30.030870 1
2 12.728453 1
3 12.467794 1
$$
SET #3 of 12 TRIAL #54 of 55
----------------------------
Search Euler = 153.0 44.5 303.1, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7655
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2151 (9.64)
Highest Score (Z-score): 56.6818 (4.82)
Lowest Score (Z-score): -24.3855 (-3.59)
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 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 0.247 0.003 0.494 56.7286 4.82
2 0.322 0.526 0.981 50.2621 4.15
3 0.157 0.611 0.345 49.1016 4.03
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.728574
2 50.262104
3 49.101561
4 48.994128
5 47.142241
6 46.437743
7 46.234596
8 46.012985
9 45.872618
10 45.795681
11 45.744278
12 45.640075
13 45.267472
14 45.006723
15 44.543407
16 44.278636
17 44.017388
18 43.988474
19 43.637167
20 43.462659
21 43.123637
22 42.975084
23 42.353516
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #54 of 55
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #54 of 55
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.247 0.003 0.494 +22.36 4.82 0 1 56.73/ 56.73
2 2 0.322 0.526 0.981 +16.19 4.15 15 1 50.26/ 50.26
3 15 0.005 0.465 0.478 +15.46 3.56 10 2 44.54/ 44.54
#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 $$
1 22.357049 1
2 16.194422 1
3 15.460583 2
$$
SET #3 of 12 TRIAL #55 of 55
----------------------------
Search Euler = 29.7 149.1 112.2, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 19.0957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.5862
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.89025 (10.08)
Highest Score (Z-score): 48.7102 (4.25)
Lowest Score (Z-score): -34.9767 (-4.06)
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 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 0.065 0.501 0.647 49.2166 4.30
2 0.068 0.502 0.648 49.1104 4.29
3 0.378 0.029 0.512 48.2334 4.20
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.216577
2 49.110428
3 48.233429
4 48.084522
5 44.174113
6 43.664287
7 43.477889
8 43.337741
9 43.222352
10 42.476307
11 41.702791
12 41.448763
13 41.425743
14 41.085079
15 40.891885
16 40.637436
17 39.680035
18 39.556820
19 39.224996
20 39.037989
21 38.942984
22 38.371134
23 38.186956
24 38.066925
25 37.840704
26 37.732951
27 37.717147
28 37.639258
29 37.433900
30 36.808992
31 36.797784
32 36.740211
33 36.706518
34 36.664559
35 36.635960
36 36.307491
37 36.187751
38 36.153374
39 36.089868
40 35.983833
41 35.981958
42 35.477247
43 35.459173
44 35.341853
45 35.299586
46 35.222236
47 35.208555
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 12 TRIAL #55 of 55
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 12 TRIAL #55 of 55
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.373 0.026 0.511 +15.19 4.19 0 2 48.08/ 48.23
2 1 0.065 0.501 0.647 +11.67 4.30 11 3 49.22/ 49.22
3 9 0.639 0.428 0.768 +10.85 3.70 8 1 43.22/ 43.22
#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 $$
1 15.185327 2
2 11.666584 3
3 10.854025 1
$$
-----------------------------
TRANSLATION FUNCTION #4 OF 12
-----------------------------
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Set #4: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 37 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 313.0 47.9 323.5 autoMR
4 223.6 29.8 218.5 autoMR
5 310.5 40.9 324.2 autoMR
6 67.2 72.5 184.1 autoMR
7 117.8 109.8 11.8 autoMR
8 56.2 76.2 192.9 autoMR
9 297.6 104.2 9.1 autoMR
10 127.4 114.9 15.8 autoMR
11 49.9 78.5 182.4 autoMR
12 212.8 39.0 220.0 autoMR
13 74.5 71.6 181.7 autoMR
14 53.5 70.3 178.3 autoMR
15 224.4 36.7 215.5 autoMR
16 232.5 134.3 153.4 autoMR
17 215.6 52.0 215.8 autoMR
18 123.9 95.8 356.8 autoMR
19 122.2 90.9 352.2 autoMR
20 124.8 98.1 350.4 autoMR
21 131.7 126.3 21.3 autoMR
22 230.6 126.9 152.1 autoMR
23 224.5 43.4 213.3 autoMR
24 330.5 44.4 307.9 autoMR
25 224.0 49.8 211.4 autoMR
26 220.6 137.4 143.0 autoMR
27 222.1 135.8 137.3 autoMR
28 114.1 102.5 13.1 autoMR
29 81.9 70.7 179.2 autoMR
30 135.5 47.6 324.3 autoMR
31 119.8 99.6 4.1 autoMR
32 236.0 49.2 210.1 autoMR
33 311.6 54.9 321.5 autoMR
34 32.7 42.3 226.2 autoMR
35 128.3 92.0 349.3 autoMR
36 143.0 44.0 311.4 autoMR
37 310.5 52.3 330.7 autoMR
SET #4 of 12 TRIAL #1 of 37
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 88.7141
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.5959 (10.40)
Highest Score (Z-score): 77.4798 (5.38)
Lowest Score (Z-score): -18.4072 (-3.85)
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 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 0.593 0.485 0.996 78.5092 5.47
2 0.801 0.466 0.002 70.5584 4.71
3 0.803 0.468 0.003 70.3094 4.69
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.509231
2 70.558399
3 70.309417
4 69.580096
5 69.098438
6 68.488806
7 66.722981
8 66.582236
9 60.729411
10 60.685225
11 60.421499
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #1 of 37
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #1 of 37
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.593 0.485 0.996 +38.68 5.47 0 1 78.51/ 78.51
2 3 0.803 0.468 0.003 +34.71 4.69 5 2 70.31/ 70.56
3 8 0.872 0.964 0.966 +30.85 4.33 9 2 66.58/ 66.72
#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 $$
1 38.678591 1
2 34.712563 2
3 30.851929 2
$$
SET #4 of 12 TRIAL #2 of 37
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3716
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.1499 (10.03)
Highest Score (Z-score): 68.3588 (4.71)
Lowest Score (Z-score): -17.8182 (-3.89)
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 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 0.980 0.973 0.993 68.9536 4.77
2 0.978 0.971 0.993 68.8245 4.75
3 0.648 0.480 0.991 64.6164 4.33
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.953592
2 68.824500
3 64.616422
4 59.351516
5 59.344075
6 57.262063
7 56.877050
8 56.805857
9 56.471424
10 55.546045
11 55.492126
12 55.462960
13 55.455496
14 55.454741
15 55.151700
16 54.969115
17 54.751417
18 54.323473
19 54.237723
20 54.186465
21 54.176665
22 53.647995
23 53.479491
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #2 of 37
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #2 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.980 0.973 0.993 +28.69 4.77 0 2 68.95/ 68.95
2 3 0.648 0.480 0.991 +28.15 4.33 9 1 64.62/ 64.62
3 4 0.249 0.967 0.482 +24.54 3.81 14 2 59.35/ 59.35
#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 $$
1 28.690568 2
2 28.149475 1
3 24.540925 2
$$
SET #4 of 12 TRIAL #3 of 37
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7232
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.8615 (9.86)
Highest Score (Z-score): 64.1014 (4.39)
Lowest Score (Z-score): -24.9836 (-4.65)
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 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 0.244 0.974 0.481 64.3159 4.41
2 0.239 0.972 0.483 63.9124 4.37
3 0.985 0.976 0.995 62.4723 4.22
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.315883
2 63.912422
3 62.472263
4 61.886432
5 61.778107
6 59.747478
7 59.503085
8 59.413108
9 59.296617
10 58.392166
11 58.171177
12 57.736505
13 57.054484
14 55.856781
15 55.845495
16 55.760680
17 55.638663
18 54.655060
19 54.525239
20 54.298182
21 54.297725
22 53.981610
23 53.855585
24 53.736009
25 53.679544
26 53.478865
27 53.460978
28 53.385713
29 53.302489
30 53.266332
31 53.166283
32 53.151233
33 53.125587
34 53.067086
35 53.046803
36 52.921049
37 52.874678
38 52.692151
39 52.654453
40 52.649981
41 52.643229
42 52.629183
43 52.601710
44 52.571772
45 52.459032
46 51.869785
47 51.712456
48 51.630142
49 51.511180
50 51.414622
51 51.377909
52 51.301733
53 51.133625
54 50.997494
55 50.970498
56 50.843458
57 50.790183
58 50.761830
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #3 of 37
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #3 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.244 0.974 0.481 +27.70 4.41 0 2 64.32/ 64.32
2 4 0.657 0.483 0.990 +24.55 4.16 14 2 61.89/ 61.89
3 6 0.757 0.978 0.491 +23.83 3.95 10 3 59.75/ 59.75
#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 $$
1 27.701882 2
2 24.548950 2
3 23.829874 3
$$
SET #4 of 12 TRIAL #4 of 37
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.5488
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8289 (9.94)
Highest Score (Z-score): 56.8354 (3.92)
Lowest Score (Z-score): -21.4062 (-3.95)
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 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 0.441 0.234 0.048 57.0918 3.95
2 0.438 0.230 0.046 56.9240 3.93
3 0.217 0.569 0.853 56.1675 3.86
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.091789
2 56.923985
3 56.167494
4 56.108151
5 55.660635
6 55.337142
7 55.185108
8 54.493975
9 53.340581
10 53.313060
11 52.570740
12 52.569218
13 52.366814
14 52.183376
15 51.959870
16 51.837323
17 51.836564
18 51.740633
19 51.415978
20 50.933578
21 50.893667
22 50.549662
23 50.417898
24 50.296072
25 50.187772
26 50.158825
27 50.038504
28 49.709058
29 49.574812
30 49.538865
31 49.138585
32 49.117158
33 49.088593
34 48.876961
35 48.665015
36 48.385313
37 48.336004
38 48.228227
39 48.141105
40 48.104895
41 48.080850
42 47.812282
43 47.812249
44 47.776852
45 47.687139
46 47.492890
47 47.393777
48 47.369586
49 47.274016
50 47.248421
51 47.010662
52 46.826567
53 46.698398
54 46.626579
55 46.609345
56 46.585782
57 46.390463
58 46.386016
59 46.332051
60 46.196292
61 46.129225
62 46.070245
63 46.058935
64 46.038243
65 45.983635
66 45.884757
67 45.729852
68 45.701099
69 45.581446
70 45.497211
71 45.417227
72 45.400789
73 45.373331
74 45.367549
75 45.354962
76 45.337771
77 45.329339
78 45.295224
79 45.293724
80 45.251464
81 45.198850
82 45.168650
83 45.110194
84 45.056511
85 44.908843
86 44.836634
87 44.830655
88 44.826503
89 44.743923
90 44.733036
91 44.723695
92 44.667321
93 44.655591
94 44.649446
95 44.435355
96 44.419790
97 44.343355
98 44.340970
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #4 of 37
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #4 of 37
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.441 0.234 0.048 +24.22 3.95 0 2 57.09/ 57.09
2 3 0.217 0.569 0.853 +22.74 3.86 12 2 56.17/ 56.17
3 6 0.077 0.141 0.636 +21.56 3.77 12 2 55.34/ 55.66
#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 $$
1 24.221189 2
2 22.738879 2
3 21.557623 2
$$
SET #4 of 12 TRIAL #5 of 37
---------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9154 (10.22)
Highest Score (Z-score): 60.7866 (4.39)
Lowest Score (Z-score): -30.4996 (-4.54)
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 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 0.240 0.972 0.489 60.8903 4.40
2 0.237 0.971 0.490 60.8116 4.40
3 0.978 0.986 0.484 58.8278 4.20
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.890318
2 60.811599
3 58.827786
4 58.516075
5 57.688463
6 57.659896
7 57.614118
8 55.171070
9 55.048543
10 54.414439
11 53.736271
12 53.597537
13 52.082064
14 51.712093
15 51.697938
16 51.489687
17 51.467436
18 51.226628
19 51.222255
20 50.671941
21 50.501896
22 49.920805
23 49.889149
24 49.030764
25 48.829578
26 48.599157
27 48.485963
28 48.235231
29 48.221358
30 48.194366
31 48.106706
32 47.875839
33 47.605826
34 47.543722
35 47.347135
36 47.343382
37 47.207987
38 47.102812
39 46.937537
40 46.928567
41 46.896731
42 46.787112
43 46.766763
44 46.698930
45 46.609522
46 46.567517
47 46.534010
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #5 of 37
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #5 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.901 0.798 0.684 +25.41 4.08 0 1 57.61/ 57.61
2 1 0.240 0.972 0.489 +22.33 4.40 9 2 60.89/ 60.89
3 3 0.978 0.986 0.484 +20.68 4.20 7 2 58.83/ 58.83
#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 $$
1 25.413409 1
2 22.325271 2
3 20.675289 2
$$
SET #4 of 12 TRIAL #6 of 37
---------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.9569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3355 (10.31)
Highest Score (Z-score): 65.7737 (4.89)
Lowest Score (Z-score): -22.9944 (-3.72)
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 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 0.576 0.493 0.999 66.4854 4.96
2 0.109 0.493 0.010 60.0589 4.34
3 0.104 0.490 0.009 60.0571 4.34
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.485405
2 60.058923
3 60.057148
4 57.970987
5 57.867221
6 56.047551
7 53.581554
8 53.491116
9 53.455458
10 53.273978
11 52.647619
12 52.582287
13 52.538939
14 52.408131
15 52.293528
16 52.284525
17 52.265990
18 52.138758
19 51.920444
20 51.057879
21 50.790615
22 50.567103
23 50.395422
24 50.335865
25 50.162816
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #6 of 37
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #6 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.576 0.493 0.999 +33.32 4.96 0 1 66.49/ 66.49
2 3 0.104 0.490 0.009 +22.04 4.34 10 2 60.06/ 60.06
3 5 0.551 0.003 0.517 +21.37 4.12 15 2 57.87/ 57.97
#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 $$
1 33.324577 1
2 22.039439 2
3 21.365015 2
$$
SET #4 of 12 TRIAL #7 of 37
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1878
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9165 (10.22)
Highest Score (Z-score): 73.7308 (5.75)
Lowest Score (Z-score): -24.1986 (-3.83)
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 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 0.669 0.982 0.484 74.4640 5.83
2 0.645 0.209 0.556 58.3883 4.25
3 0.203 0.880 0.147 55.8336 4.00
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 74.464000
2 58.388319
3 55.833644
4 55.662782
5 55.535239
6 55.509063
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #7 of 37
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #7 of 37
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.669 0.982 0.484 +33.11 5.83 0 1 74.46/ 74.46
2 3 0.203 0.880 0.147 +20.77 4.00 12 2 55.83/ 55.83
3 2 0.645 0.209 0.556 +20.00 4.25 5 1 58.39/ 58.39
#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 $$
1 33.112308 1
2 20.768838 2
3 19.997227 1
$$
SET #4 of 12 TRIAL #8 of 37
---------------------------
Search Euler = 56.2 76.2 192.9, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3103
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0157 (10.40)
Highest Score (Z-score): 64.1951 (4.82)
Lowest Score (Z-score): -27.3849 (-3.98)
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 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 0.593 0.481 0.994 65.0580 4.91
2 0.595 0.481 0.993 64.8000 4.88
3 0.083 0.468 0.995 64.1778 4.82
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.057982
2 64.799963
3 64.177822
4 64.085006
5 63.944969
6 63.048176
7 62.614604
8 57.528716
9 55.047270
10 54.924488
11 51.372969
12 50.374485
13 50.286585
14 50.179750
15 50.157610
16 49.970093
17 49.639215
18 49.259539
19 49.211221
20 49.168240
21 49.164132
22 49.136428
23 49.089518
24 49.054526
25 49.041070
26 48.609592
27 48.528600
28 48.506936
29 48.493579
30 48.485003
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #8 of 37
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #8 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.888 0.961 0.990 +30.69 4.80 0 3 63.94/ 63.94
2 1 0.593 0.481 0.994 +25.30 4.91 9 2 65.06/ 65.06
3 4 0.086 0.472 0.996 +23.80 4.81 9 2 64.09/ 64.18
#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 $$
1 30.687274 3
2 25.296666 2
3 23.796243 2
$$
SET #4 of 12 TRIAL #9 of 37
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8303 (10.19)
Highest Score (Z-score): 58.7268 (4.50)
Lowest Score (Z-score): -30.7818 (-4.28)
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 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 0.846 0.979 0.488 59.0765 4.54
2 0.004 0.965 0.468 56.6285 4.30
3 0.006 0.963 0.469 56.0138 4.24
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.076461
2 56.628459
3 56.013809
4 55.991772
5 55.245178
6 53.960811
7 53.698461
8 51.513529
9 51.338231
10 49.776324
11 49.743299
12 49.687495
13 49.551100
14 49.486398
15 49.470465
16 49.126945
17 49.041423
18 48.770401
19 48.731446
20 48.449722
21 48.360720
22 48.054880
23 48.013049
24 47.980690
25 47.850296
26 47.726315
27 47.085434
28 46.859467
29 46.664183
30 46.158512
31 46.100177
32 46.014561
33 45.663670
34 45.495442
35 45.431941
36 45.417484
37 45.352529
38 45.125440
39 44.926422
40 44.912280
41 44.736554
42 44.700316
43 44.468357
44 44.466181
45 44.233417
46 44.152876
47 44.080236
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #9 of 37
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #9 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.846 0.979 0.488 +25.53 4.54 0 1 59.08/ 59.08
2 2 0.004 0.965 0.468 +21.68 4.30 4 3 56.63/ 56.63
3 16 0.069 0.654 0.629 +17.36 3.56 11 1 49.13/ 49.13
#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 $$
1 25.531417 1
2 21.684952 3
3 17.361105 1
$$
SET #4 of 12 TRIAL #10 of 37
----------------------------
Search Euler = 127.4 114.9 15.8, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7749
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6086 (10.10)
Highest Score (Z-score): 65.8829 (5.28)
Lowest Score (Z-score): -27.2394 (-3.95)
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 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 0.669 0.969 0.481 66.3322 5.32
2 0.784 0.411 0.627 55.9687 4.29
3 0.779 0.408 0.627 55.9006 4.29
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.332236
2 55.968669
3 55.900617
4 53.712717
5 53.064883
6 51.256649
7 50.789974
8 50.113983
9 49.823140
10 49.327842
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #10 of 37
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #10 of 37
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.669 0.969 0.481 +28.32 5.32 0 1 66.33/ 66.33
2 4 0.811 0.434 0.632 +19.08 4.07 8 3 53.71/ 55.97
3 7 0.617 0.585 0.421 +17.03 3.78 7 1 50.79/ 50.79
#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 $$
1 28.322666 1
2 19.078172 3
3 17.029547 1
$$
SET #4 of 12 TRIAL #11 of 37
----------------------------
Search Euler = 49.9 78.5 182.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.3698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7907 (10.00)
Highest Score (Z-score): 55.2209 (4.04)
Lowest Score (Z-score): -31.0031 (-4.58)
Finding symmetry equivalents...
Done
782 unique interpolated peaks in FTF
Storing points...
Done
782 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.913 0.974 0.496 55.8558 4.11
2 0.592 0.664 0.817 54.3459 3.96
3 0.120 0.865 0.724 54.2891 3.95
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.855768
2 54.345943
3 54.289104
4 52.825831
5 52.568749
6 52.021611
7 52.013154
8 51.938435
9 51.903706
10 51.799121
11 50.134991
12 50.019385
13 49.878989
14 49.855332
15 49.822676
16 49.649728
17 49.509843
18 48.914207
19 48.913151
20 48.757696
21 48.621792
22 48.078475
23 47.786182
24 47.716670
25 47.712247
26 47.579202
27 47.469801
28 47.241494
29 47.238780
30 47.218689
31 46.941238
32 46.853718
33 46.845973
34 46.033892
35 45.978606
36 45.777233
37 45.772251
38 45.623062
39 45.583695
40 45.570681
41 45.469457
42 45.136562
43 44.997615
44 44.668336
45 44.571693
46 44.570309
47 44.276721
48 44.126813
49 44.088693
50 43.992559
51 43.925541
52 43.900348
53 43.880112
54 43.586535
55 43.538604
56 43.519377
57 43.283700
58 43.207927
59 43.180555
60 43.005528
61 42.911696
62 42.683436
63 42.623506
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #11 of 37
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #11 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.913 0.974 0.496 +22.01 4.11 0 1 55.86/ 55.86
2 2 0.592 0.664 0.817 +19.07 3.96 12 1 54.35/ 54.35
3 25 0.160 0.792 0.415 +17.12 3.29 8 1 47.71/ 47.71
#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 $$
1 22.007880 1
2 19.070228 1
3 17.118033 1
$$
SET #4 of 12 TRIAL #12 of 37
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9841
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0158 (10.11)
Highest Score (Z-score): 51.8831 (3.94)
Lowest Score (Z-score): -27.4584 (-3.90)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.087 0.501 0.984 52.0528 3.96
2 0.049 0.152 0.610 51.7584 3.93
3 0.771 0.007 0.915 51.6438 3.92
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.052794
2 51.758355
3 51.643833
4 50.989057
5 50.914180
6 49.251080
7 48.776490
8 48.618420
9 47.561448
10 47.467514
11 47.257801
12 47.178944
13 47.148177
14 47.049789
15 47.016731
16 46.824174
17 46.821362
18 46.759689
19 46.726227
20 46.644316
21 46.543978
22 46.527442
23 46.473466
24 46.400441
25 46.383886
26 46.312359
27 46.115476
28 45.816589
29 45.663526
30 45.585152
31 45.432475
32 45.125818
33 44.958261
34 44.941646
35 44.923304
36 44.842796
37 44.777549
38 44.677756
39 43.620825
40 43.156876
41 43.101868
42 43.098791
43 42.988556
44 42.978216
45 42.974242
46 42.960795
47 42.722659
48 42.677193
49 42.642535
50 42.581882
51 42.387896
52 42.349839
53 42.144983
54 42.140157
55 42.126671
56 42.110899
57 42.068894
58 41.974648
59 41.916842
60 41.852125
61 41.831754
62 41.711264
63 41.687396
64 41.579280
65 41.539039
66 41.527931
67 41.459296
68 41.320931
69 41.316738
70 41.293676
71 41.133215
72 41.033841
73 40.785709
74 40.775843
75 40.663270
76 40.630097
77 40.625931
78 40.587014
79 40.566421
80 40.535496
81 40.487228
82 40.453054
83 40.410423
84 40.111549
85 39.879340
86 39.787706
87 39.610906
88 39.447024
89 39.393776
90 39.354338
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #12 of 37
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #12 of 37
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.087 0.501 0.984 +20.40 3.96 0 1 52.05/ 52.05
2 2 0.049 0.152 0.610 +16.93 3.93 11 1 51.76/ 51.76
3 6 0.917 0.833 0.423 +16.52 3.68 14 1 49.25/ 49.25
#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 $$
1 20.399438 1
2 16.928870 1
3 16.524302 1
$$
SET #4 of 12 TRIAL #13 of 37
----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0974
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2847 (10.07)
Highest Score (Z-score): 52.7624 (4.22)
Lowest Score (Z-score): -28.2444 (-3.83)
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 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 0.496 0.981 0.497 53.2673 4.27
2 0.516 0.991 0.504 52.7624 4.22
3 0.553 0.007 0.518 50.0708 3.95
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.267255
2 52.762434
3 50.070796
4 49.884794
5 48.703907
6 48.508175
7 47.667078
8 46.573189
9 46.551821
10 46.102699
11 45.884510
12 45.842578
13 45.823408
14 45.811036
15 45.686304
16 44.437795
17 44.258907
18 44.152181
19 43.843563
20 43.449533
21 42.742035
22 42.633016
23 42.625638
24 42.607466
25 42.570763
26 42.531906
27 42.389385
28 42.103754
29 42.088350
30 42.067821
31 42.039203
32 41.934093
33 41.847123
34 41.814958
35 41.715283
36 41.688817
37 41.557708
38 41.180092
39 41.092848
40 41.039068
41 40.918264
42 40.868092
43 40.264839
44 40.093837
45 40.031697
46 39.886371
47 39.768192
48 39.764843
49 39.752584
50 39.707102
51 39.702964
52 39.697407
53 39.627216
54 39.549254
55 39.491743
56 39.479898
57 39.468057
58 39.384034
59 39.323373
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #13 of 37
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #13 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.496 0.981 0.497 +21.60 4.27 0 4 53.27/ 53.27
2 6 0.707 0.815 0.826 +16.21 3.80 11 3 48.51/ 48.70
3 7 0.576 0.509 0.003 +15.99 3.71 15 1 47.67/ 47.67
#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 $$
1 21.597369 4
2 16.213964 3
3 15.986125 1
$$
SET #4 of 12 TRIAL #14 of 37
----------------------------
Search Euler = 53.5 70.3 178.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2383
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8935 (9.87)
Highest Score (Z-score): 50.949 (3.86)
Lowest Score (Z-score): -30.3692 (-4.38)
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 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 0.902 0.969 0.498 51.9013 3.95
2 0.075 0.683 0.112 51.2067 3.88
3 0.076 0.684 0.112 51.1541 3.88
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.901342
2 51.206695
3 51.154114
4 50.815352
5 50.634689
6 50.239922
7 49.784839
8 49.666504
9 49.486502
10 49.312165
11 49.300899
12 48.630120
13 48.506092
14 48.261023
15 47.913268
16 47.907025
17 47.833742
18 46.506590
19 46.481204
20 46.297920
21 45.674971
22 45.466443
23 45.222491
24 45.145589
25 44.683582
26 44.554536
27 44.434520
28 44.377565
29 44.272810
30 44.190354
31 44.128310
32 44.045024
33 43.958067
34 43.956332
35 43.805153
36 43.770839
37 43.721940
38 43.644191
39 43.131913
40 42.361766
41 42.325661
42 42.292023
43 42.275445
44 41.637959
45 41.635165
46 41.634674
47 41.530811
48 41.515409
49 41.492354
50 41.348304
51 41.272436
52 40.847608
53 40.786580
54 40.534459
55 40.475079
56 40.453991
57 40.376010
58 40.293912
59 40.278613
60 40.242748
61 39.949439
62 39.908345
63 39.875997
64 39.810071
65 39.775469
66 39.744083
67 39.706190
68 39.705421
69 39.685668
70 39.633398
71 39.618534
72 39.493801
73 39.426788
74 39.353333
75 39.338965
76 39.277117
77 39.244066
78 39.224466
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #14 of 37
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #14 of 37
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.902 0.969 0.498 +18.13 3.95 0 1 51.90/ 51.90
2 6 0.590 0.665 0.816 +17.94 3.78 12 1 50.24/ 50.24
3 8 0.623 0.995 0.090 +16.31 3.73 12 1 49.67/ 49.67
#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 $$
1 18.134082 1
2 17.941858 1
3 16.306373 1
$$
SET #4 of 12 TRIAL #15 of 37
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9813
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8348 (10.01)
Highest Score (Z-score): 54.8984 (4.30)
Lowest Score (Z-score): -25.4618 (-3.73)
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 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 0.111 0.504 0.990 54.9464 4.31
2 0.758 0.979 0.923 54.3177 4.24
3 0.762 0.985 0.925 53.8041 4.19
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.946450
2 54.317668
3 53.804058
4 52.075568
5 51.627677
6 49.988495
7 49.274304
8 49.161914
9 48.509143
10 48.334780
11 48.268365
12 47.923410
13 47.730432
14 47.452847
15 47.355219
16 47.201725
17 46.342317
18 46.186664
19 46.157002
20 46.009748
21 45.999710
22 45.290978
23 45.082802
24 44.972749
25 44.911723
26 44.672937
27 44.624673
28 44.591238
29 44.404153
30 43.931477
31 43.616933
32 43.305215
33 43.288037
34 43.285912
35 43.256951
36 43.238865
37 43.220102
38 43.140635
39 43.087758
40 42.978811
41 42.926594
42 42.819609
43 42.805153
44 42.733279
45 42.547364
46 42.442402
47 42.377176
48 42.297980
49 42.132980
50 42.129730
51 42.120924
52 41.966310
53 41.921009
54 41.868984
55 41.810245
56 41.784839
57 41.726760
58 41.707659
59 41.693442
60 41.692748
61 41.684980
62 41.630065
63 41.611687
64 41.539824
65 41.515277
66 41.512148
67 41.327261
68 41.299493
69 41.182227
70 41.102392
71 40.956953
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #15 of 37
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #15 of 37
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.560 0.524 0.884 +17.01 4.02 0 3 52.08/ 52.08
2 9 0.683 0.864 0.842 +16.66 3.66 7 3 48.51/ 48.51
3 1 0.111 0.504 0.990 +16.59 4.31 10 1 54.95/ 54.95
#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 $$
1 17.005174 3
2 16.659377 3
3 16.586916 1
$$
SET #4 of 12 TRIAL #16 of 37
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5394
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4638 (10.20)
Highest Score (Z-score): 59.9142 (4.75)
Lowest Score (Z-score): -27.2084 (-3.79)
Finding symmetry equivalents...
Done
773 unique interpolated peaks in FTF
Storing points...
Done
773 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.596 0.503 0.857 60.3749 4.79
2 0.655 0.855 0.119 58.0381 4.57
3 0.650 0.009 0.493 52.9067 4.06
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.374889
2 58.038140
3 52.906747
4 52.481250
5 52.151354
6 52.096842
7 51.968691
8 50.080435
9 49.603860
10 49.600210
11 49.188504
12 49.063983
13 48.892874
14 48.752237
15 47.700714
16 47.587480
17 47.134195
18 46.963168
19 46.830632
20 46.700090
21 46.415839
22 46.140183
23 45.864153
24 45.621755
25 45.434515
26 45.428066
27 45.406271
28 45.141037
29 45.119578
30 45.044360
31 44.714289
32 44.618348
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #16 of 37
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #16 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.596 0.503 0.857 +22.38 4.79 0 1 60.37/ 60.37
2 2 0.655 0.855 0.119 +22.05 4.57 9 1 58.04/ 58.04
3 3 0.650 0.009 0.493 +20.39 4.06 13 2 52.91/ 52.91
#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 $$
1 22.379692 1
2 22.048600 1
3 20.391779 2
$$
SET #4 of 12 TRIAL #17 of 37
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4722 (10.03)
Highest Score (Z-score): 53.2383 (4.16)
Lowest Score (Z-score): -28.9496 (-4.03)
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 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 0.596 0.884 0.119 53.5125 4.19
2 0.952 0.283 0.888 52.8607 4.13
3 0.948 0.284 0.891 52.8152 4.12
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.512475
2 52.860687
3 52.815165
4 52.592290
5 52.382081
6 52.249726
7 51.508869
8 50.951555
9 50.530694
10 50.299762
11 49.929154
12 49.702649
13 49.512969
14 49.452851
15 49.411625
16 48.084851
17 47.566653
18 47.235944
19 47.171583
20 46.964269
21 46.330434
22 46.013355
23 45.952185
24 45.683950
25 45.573399
26 44.978825
27 44.688028
28 44.627796
29 44.349080
30 44.339663
31 44.019170
32 43.982942
33 43.906058
34 43.711495
35 43.608720
36 43.428612
37 43.307470
38 43.280599
39 43.267828
40 43.194199
41 42.941055
42 42.828699
43 42.713661
44 42.235711
45 42.168026
46 42.078757
47 42.078171
48 42.024100
49 41.999947
50 41.998206
51 41.962102
52 41.923849
53 41.910256
54 41.903483
55 41.892687
56 41.854083
57 41.809558
58 41.037771
59 40.994293
60 40.990519
61 40.899855
62 40.865264
63 40.504205
64 40.479962
65 40.468351
66 40.357535
67 40.253334
68 40.145513
69 40.123841
70 40.097168
71 40.082558
72 40.022215
73 39.918610
74 39.905144
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #17 of 37
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #17 of 37
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 17 0.307 0.964 0.479 +19.73 3.60 0 1 47.57/ 47.57
2 7 0.822 0.477 0.837 +18.27 3.99 12 1 51.51/ 51.51
3 11 0.559 0.011 0.473 +17.60 3.83 5 3 49.93/ 49.93
#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 $$
1 19.731754 1
2 18.274430 1
3 17.600633 3
$$
SET #4 of 12 TRIAL #18 of 37
----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6333
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9412 (10.07)
Highest Score (Z-score): 57.441 (4.62)
Lowest Score (Z-score): -33.3392 (-4.40)
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 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 0.568 0.768 0.653 58.5255 4.72
2 0.899 0.334 0.708 50.0480 3.88
3 0.901 0.336 0.709 49.9251 3.87
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.525538
2 50.047971
3 49.925128
4 49.407439
5 49.130946
6 48.508948
7 48.469307
8 48.320002
9 48.282136
10 48.219520
11 48.171444
12 48.108692
13 48.088390
14 46.857899
15 46.513011
16 46.471936
17 46.145137
18 45.617918
19 44.367187
20 43.982597
21 43.979331
22 43.849139
23 43.804144
24 43.790947
25 43.472275
26 43.263061
27 43.234340
28 43.174860
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #18 of 37
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #18 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.568 0.768 0.653 +23.35 4.72 0 1 58.53/ 58.53
2 3 0.901 0.336 0.709 +16.93 3.87 10 2 49.93/ 50.05
3 14 0.058 0.463 0.483 +13.87 3.57 9 1 46.86/ 46.86
#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 $$
1 23.345059 1
2 16.931092 2
3 13.867220 1
$$
SET #4 of 12 TRIAL #19 of 37
----------------------------
Search Euler = 122.2 90.9 352.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.2158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.0596 (10.14)
Highest Score (Z-score): 49.5777 (4.00)
Lowest Score (Z-score): -40.8492 (-4.92)
Finding symmetry equivalents...
Done
703 unique interpolated peaks in FTF
Storing points...
Done
703 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.578 0.769 0.653 50.2007 4.06
2 0.580 0.771 0.655 49.9310 4.03
3 0.371 0.748 0.934 44.2252 3.47
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.200693
2 49.931006
3 44.225159
4 44.158680
5 43.436548
6 43.431909
7 43.395094
8 43.328493
9 42.818786
10 42.814295
11 42.808511
12 42.481273
13 42.247617
14 41.848395
15 41.694491
16 41.593226
17 41.557269
18 41.279932
19 41.059792
20 40.971759
21 40.667478
22 40.542002
23 40.472075
24 40.449288
25 40.252872
26 40.226162
27 40.143422
28 39.894833
29 39.653612
30 39.500937
31 39.499121
32 39.430954
33 39.389190
34 39.296865
35 39.280477
36 39.182263
37 39.102685
38 39.067536
39 39.037192
40 39.000728
41 38.986864
42 38.880559
43 38.738554
44 38.698043
45 38.687008
46 38.606591
47 38.603081
48 38.588143
49 38.528653
50 38.421998
51 38.351719
52 38.257951
53 38.236124
54 38.194916
55 38.050453
56 38.044805
57 38.024090
58 37.922403
59 37.908462
60 37.794890
61 37.727290
62 37.504439
63 37.502999
64 37.476353
65 37.467100
66 37.301500
67 37.265128
68 37.238441
69 37.160324
70 37.103537
71 37.022488
72 36.930059
73 36.890773
74 36.879747
75 36.877935
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #19 of 37
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #19 of 37
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.580 0.771 0.655 +15.73 4.03 0 2 49.93/ 50.20
2 8 0.067 0.470 0.484 +11.94 3.38 9 1 43.33/ 43.33
3 14 0.336 0.931 0.935 +10.01 3.24 10 2 41.85/ 41.85
#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 $$
1 15.727391 2
2 11.941907 1
3 10.010389 2
$$
SET #4 of 12 TRIAL #20 of 37
----------------------------
Search Euler = 124.8 98.1 350.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4811
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1613 (9.96)
Highest Score (Z-score): 48.5701 (3.86)
Lowest Score (Z-score): -31.1761 (-4.15)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.339 0.932 0.942 49.4897 3.95
2 0.341 0.935 0.943 49.3420 3.93
3 0.154 0.069 0.920 48.1069 3.81
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.489692
2 49.342012
3 48.106902
4 47.030694
5 46.794917
6 46.750005
7 46.502811
8 46.056337
9 45.543783
10 45.506720
11 45.416305
12 45.239917
13 45.194199
14 44.954343
15 44.731365
16 43.763010
17 43.690303
18 43.605689
19 43.314628
20 43.153419
21 43.123406
22 43.047633
23 42.886272
24 42.808880
25 42.766315
26 42.651256
27 42.331235
28 42.325611
29 42.318431
30 42.088734
31 42.084995
32 41.852653
33 41.836768
34 41.632981
35 41.616259
36 41.371502
37 41.365486
38 41.187792
39 41.168382
40 40.971237
41 40.958158
42 40.845991
43 40.739787
44 40.591253
45 40.523550
46 40.514535
47 40.256133
48 40.210983
49 40.143033
50 40.080149
51 40.040093
52 39.818939
53 39.807179
54 39.798887
55 39.654999
56 39.611634
57 39.589832
58 39.554955
59 39.467441
60 39.398965
61 39.174109
62 39.117313
63 38.687762
64 38.602565
65 38.415188
66 38.412395
67 38.317129
68 38.226870
69 38.162441
70 38.121701
71 38.057293
72 37.725833
73 37.628193
74 37.460553
75 37.398520
76 37.360127
77 37.306607
78 37.281155
79 37.258386
80 37.205715
81 37.099763
82 37.024231
83 37.019612
84 36.949568
85 36.885470
86 36.883816
87 36.849372
88 36.819502
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #20 of 37
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #20 of 37
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.341 0.935 0.943 +16.67 3.93 0 2 49.34/ 49.49
2 5 0.578 0.774 0.654 +14.32 3.68 10 4 46.79/ 46.79
3 4 0.159 0.822 0.808 +12.71 3.70 4 1 47.03/ 47.03
#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 $$
1 16.668396 2
2 14.320242 4
3 12.711002 1
$$
SET #4 of 12 TRIAL #21 of 37
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5017
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4274 (10.01)
Highest Score (Z-score): 51.5224 (4.01)
Lowest Score (Z-score): -28.4699 (-3.99)
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 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 0.940 0.822 0.834 52.1934 4.07
2 0.942 0.286 0.546 52.1784 4.07
3 0.667 0.984 0.486 51.5671 4.01
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.193398
2 52.178381
3 51.567133
4 51.564875
5 51.035835
6 50.630938
7 50.022368
8 49.963027
9 48.628182
10 48.557446
11 48.381162
12 47.931182
13 47.928859
14 47.821810
15 47.635956
16 46.759201
17 45.947391
18 45.929338
19 45.767404
20 45.131943
21 45.107044
22 45.035077
23 45.001845
24 44.962098
25 44.894445
26 44.669289
27 44.593957
28 44.405901
29 44.345732
30 44.325161
31 43.611681
32 43.528687
33 43.516968
34 43.305825
35 43.281121
36 43.207807
37 43.016044
38 42.856422
39 42.539951
40 42.532602
41 42.498605
42 42.367454
43 42.308603
44 42.035737
45 41.974045
46 41.832684
47 41.785587
48 41.691008
49 41.672367
50 41.417930
51 41.281699
52 41.056777
53 41.020802
54 40.898244
55 40.800280
56 40.759448
57 40.748487
58 40.686325
59 40.437884
60 40.280186
61 40.269033
62 40.128559
63 40.016084
64 39.967340
65 39.927785
66 39.843229
67 39.833677
68 39.807590
69 39.747532
70 39.739577
71 39.712980
72 39.629454
73 39.616303
74 39.584473
75 39.510459
76 39.491978
77 39.450439
78 39.402273
79 39.302410
80 39.211463
81 39.203508
82 39.145895
83 39.113497
84 39.047094
85 39.017510
86 38.972738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #21 of 37
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #21 of 37
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 6 0.862 0.772 0.534 +17.65 3.92 0 1 50.63/ 50.63
2 2 0.942 0.286 0.546 +17.52 4.07 10 1 52.18/ 52.18
3 3 0.667 0.984 0.486 +15.37 4.01 8 2 51.57/ 51.57
#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 $$
1 17.650925 1
2 17.523702 1
3 15.374065 2
$$
SET #4 of 12 TRIAL #22 of 37
----------------------------
Search Euler = 230.6 126.9 152.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0854 (10.09)
Highest Score (Z-score): 55.675 (4.52)
Lowest Score (Z-score): -28.4399 (-3.82)
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 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 0.367 0.956 0.485 56.3620 4.58
2 0.365 0.955 0.483 56.2478 4.57
3 0.607 0.504 0.861 55.7090 4.52
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.361995
2 56.247833
3 55.708969
4 55.403828
5 53.093194
6 52.879799
7 50.543924
8 50.246313
9 50.037193
10 49.923211
11 49.157753
12 49.088178
13 48.968913
14 48.894950
15 48.593846
16 48.394546
17 47.925955
18 47.825411
19 46.081613
20 46.033833
21 45.891493
22 45.800497
23 45.782798
24 45.338413
25 45.113825
26 44.985736
27 44.950066
28 44.645584
29 44.468347
30 44.368167
31 44.331673
32 44.120457
33 44.063551
34 43.950869
35 43.797708
36 43.297053
37 43.224063
38 43.063061
39 42.415948
40 42.233669
41 42.127061
42 41.949070
43 41.909924
44 41.807932
45 41.738414
46 41.722272
47 41.689372
48 41.681880
49 41.635565
50 41.538895
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #22 of 37
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #22 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.367 0.956 0.485 +24.45 4.58 0 2 56.36/ 56.36
2 3 0.607 0.504 0.861 +17.42 4.52 12 2 55.71/ 55.71
3 5 0.811 0.476 0.003 +16.94 4.26 14 2 53.09/ 53.09
#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 $$
1 24.447564 2
2 17.421390 2
3 16.941932 2
$$
SET #4 of 12 TRIAL #23 of 37
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7008
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.42329 (10.16)
Highest Score (Z-score): 55.0546 (4.49)
Lowest Score (Z-score): -26.366 (-3.52)
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 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 0.749 0.484 0.005 56.0566 4.59
2 0.748 0.483 0.004 55.7337 4.56
3 0.756 0.987 0.918 53.5829 4.35
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.056621
2 55.733700
3 53.582946
4 53.520812
5 49.709147
6 49.645849
7 49.547410
8 49.134197
9 48.934372
10 48.073283
11 47.255301
12 45.927203
13 45.737093
14 45.598731
15 45.052691
16 44.416965
17 44.127043
18 44.101340
19 43.826809
20 43.805451
21 43.791464
22 43.784698
23 43.738131
24 43.735171
25 43.730514
26 43.718475
27 43.707092
28 43.642130
29 43.633723
30 43.602390
31 43.167006
32 42.977210
33 42.860047
34 42.737911
35 42.400599
36 42.003114
37 41.844262
38 41.570480
39 41.340381
40 41.149854
41 41.055541
42 40.969918
43 40.907750
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #23 of 37
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #23 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 10 0.082 0.501 0.984 +17.24 3.81 0 1 48.07/ 48.07
2 28 0.296 0.955 0.474 +15.64 3.37 13 5 43.64/ 49.55
3 6 0.977 0.272 0.882 +13.87 3.96 4 1 49.65/ 49.65
#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 $$
1 17.237265 1
2 15.636009 5
3 13.874731 1
$$
SET #4 of 12 TRIAL #24 of 37
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3142
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6047 (9.95)
Highest Score (Z-score): 51.9854 (4.16)
Lowest Score (Z-score): -31.7298 (-4.26)
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 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 0.981 0.969 0.989 52.8734 4.25
2 0.130 0.465 0.993 50.8326 4.04
3 0.133 0.467 0.994 50.2915 3.99
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.873447
2 50.832638
3 50.291499
4 49.960812
5 49.235646
6 47.542263
7 47.536487
8 47.372681
9 45.845356
10 45.705717
11 45.483330
12 44.219666
13 44.054381
14 43.963974
15 43.620673
16 43.509671
17 42.937609
18 42.834372
19 42.647225
20 42.637892
21 42.508240
22 42.339215
23 42.337909
24 42.281004
25 42.034884
26 41.934630
27 41.845163
28 41.843672
29 41.828619
30 41.721218
31 41.695288
32 41.554786
33 41.403599
34 41.397858
35 41.377812
36 41.360520
37 41.257477
38 41.106053
39 40.954227
40 40.548547
41 40.489131
42 40.456585
43 40.398492
44 40.381730
45 40.143645
46 40.049107
47 39.800435
48 39.715131
49 39.655693
50 39.534753
51 39.483535
52 39.427558
53 39.422739
54 39.294299
55 39.261443
56 39.220933
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #24 of 37
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #24 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.130 0.465 0.993 +17.87 4.04 0 3 50.83/ 50.83
2 5 0.961 0.204 0.552 +15.81 3.88 11 1 49.24/ 49.24
3 6 0.930 0.455 0.004 +15.73 3.71 4 2 47.54/ 47.54
#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 $$
1 17.867773 3
2 15.808460 1
3 15.727590 2
$$
SET #4 of 12 TRIAL #25 of 37
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.31726 (10.34)
Highest Score (Z-score): 54.6019 (4.48)
Lowest Score (Z-score): -42.7431 (-4.94)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.745 0.477 0.005 55.0223 4.52
2 0.746 0.479 0.006 54.8794 4.50
3 0.312 0.970 0.484 50.9295 4.12
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.022280
2 54.879353
3 50.929548
4 48.613270
5 48.047090
6 46.531890
7 46.386261
8 46.341534
9 46.135957
10 45.881929
11 45.646228
12 45.389110
13 45.262143
14 45.143426
15 45.041326
16 44.981634
17 44.866306
18 44.857274
19 44.607487
20 44.392672
21 43.982927
22 43.921385
23 43.787455
24 43.613156
25 43.008217
26 42.845210
27 42.320435
28 42.268767
29 42.181105
30 41.483948
31 41.428784
32 41.223369
33 41.179733
34 41.173855
35 41.157312
36 41.058596
37 41.035029
38 40.996060
39 40.994986
40 40.406468
41 40.226169
42 40.124981
43 40.073578
44 40.011055
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #25 of 37
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #25 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.312 0.970 0.484 +21.08 4.12 0 2 50.93/ 50.93
2 24 0.566 0.009 0.471 +14.85 3.41 5 1 43.61/ 43.61
3 5 0.049 0.977 0.350 +13.52 3.84 6 1 48.05/ 48.05
#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 $$
1 21.081068 2
2 14.848841 1
3 13.521800 1
$$
SET #4 of 12 TRIAL #26 of 37
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3336
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.5582 (10.37)
Highest Score (Z-score): 59.6593 (5.02)
Lowest Score (Z-score): -31.8093 (-3.80)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.629 0.000 0.486 60.1169 5.07
2 0.800 0.468 0.007 53.1262 4.39
3 0.676 0.877 0.136 51.0118 4.19
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.116920
2 53.126166
3 51.011834
4 50.898831
5 50.244116
6 50.079425
7 49.084051
8 48.940991
9 47.728776
10 45.083501
11 44.867491
12 44.781011
13 44.731155
14 44.508511
15 43.471476
16 43.240233
17 43.047618
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #26 of 37
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #26 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.629 0.000 0.486 +28.11 5.07 0 1 60.12/ 60.12
2 2 0.800 0.468 0.007 +21.98 4.39 14 2 53.13/ 53.13
3 3 0.676 0.877 0.136 +14.12 4.19 10 1 51.01/ 51.01
#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 $$
1 28.110573 1
2 21.975887 2
3 14.124821 1
$$
SET #4 of 12 TRIAL #27 of 37
----------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.9603 (10.41)
Highest Score (Z-score): 59.1213 (4.92)
Lowest Score (Z-score): -36.8348 (-4.30)
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 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 0.781 0.457 0.012 59.3835 4.94
2 0.634 0.992 0.489 57.1426 4.73
3 0.572 0.987 0.005 54.8712 4.51
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.383473
2 57.142574
3 54.871247
4 54.684433
5 50.200977
6 49.853030
7 47.992363
8 47.622633
9 47.296469
10 45.785036
11 45.745117
12 45.135595
13 44.953494
14 44.328616
15 44.042231
16 44.003062
17 43.973248
18 43.924366
19 43.556059
20 43.209721
21 43.073504
22 42.895392
23 42.732219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #27 of 37
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #27 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.634 0.992 0.489 +26.15 4.73 0 1 57.14/ 57.14
2 1 0.781 0.457 0.012 +23.94 4.94 14 1 59.38/ 59.38
3 8 0.841 0.355 0.732 +14.98 3.81 8 2 47.62/ 47.62
#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 $$
1 26.152479 1
2 23.940338 1
3 14.982744 2
$$
SET #4 of 12 TRIAL #28 of 37
----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4631
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.16141 (9.91)
Highest Score (Z-score): 51.5796 (4.28)
Lowest Score (Z-score): -31.6884 (-4.12)
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 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 0.480 0.178 0.302 51.9939 4.32
2 0.661 0.995 0.489 50.1380 4.14
3 0.971 0.011 0.499 49.2745 4.05
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.993907
2 50.138048
3 49.274456
4 48.251471
5 48.227340
6 48.189644
7 47.787332
8 47.727286
9 47.482773
10 47.291812
11 46.700371
12 46.679873
13 46.661842
14 46.581743
15 46.487490
16 46.325546
17 46.097878
18 45.355228
19 44.943798
20 44.839789
21 44.201450
22 43.991326
23 43.932057
24 43.609926
25 43.287308
26 43.130694
27 42.515282
28 42.411311
29 42.348650
30 42.297702
31 41.869679
32 41.791139
33 41.578568
34 41.153803
35 41.006039
36 41.003219
37 40.941131
38 40.768425
39 40.447265
40 40.289170
41 40.020045
42 39.969154
43 39.863926
44 39.863409
45 39.683295
46 39.541091
47 39.502014
48 39.450996
49 39.434592
50 39.106517
51 39.070750
52 38.904303
53 38.860595
54 38.826333
55 38.606981
56 38.584249
57 38.477288
58 38.380280
59 38.296156
60 38.258061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #28 of 37
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #28 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.480 0.178 0.302 +19.33 4.32 0 1 51.99/ 51.99
2 7 0.591 0.503 0.020 +16.56 3.90 11 2 47.79/ 47.79
3 13 0.570 0.780 0.673 +15.96 3.79 13 4 46.66/ 46.68
#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 $$
1 19.333215 1
2 16.558634 2
3 15.956435 4
$$
SET #4 of 12 TRIAL #29 of 37
----------------------------
Search Euler = 81.9 70.7 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.56929 (9.77)
Highest Score (Z-score): 47.201 (3.95)
Lowest Score (Z-score): -29.0975 (-3.85)
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 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 0.578 0.867 0.212 47.4521 3.98
2 0.578 0.869 0.213 47.3880 3.97
3 0.574 0.851 0.201 45.9708 3.83
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.452116
2 47.388003
3 45.970795
4 44.752389
5 44.479647
6 43.974932
7 43.580080
8 43.420862
9 42.907483
10 42.695135
11 42.625148
12 42.339496
13 42.325349
14 42.248249
15 42.212576
16 41.709246
17 41.239731
18 41.208656
19 41.042993
20 40.988484
21 40.895535
22 40.702935
23 40.659120
24 39.430431
25 39.334687
26 39.051885
27 39.030730
28 39.014912
29 38.934327
30 38.903801
31 38.834239
32 38.495236
33 38.478487
34 38.427732
35 38.094927
36 38.059396
37 37.962015
38 37.959274
39 37.889036
40 37.798174
41 37.749382
42 37.623871
43 37.575780
44 37.505151
45 37.490453
46 37.306073
47 37.238210
48 37.094526
49 36.945285
50 36.774156
51 36.675033
52 36.479911
53 36.261835
54 36.235754
55 36.224626
56 36.182789
57 36.092273
58 36.083345
59 36.050190
60 36.039351
61 35.894661
62 35.693969
63 35.629480
64 35.577878
65 35.512326
66 35.486067
67 35.475928
68 35.468887
69 35.446341
70 35.424398
71 35.303071
72 35.257670
73 35.169472
74 35.067338
75 35.057700
76 35.013604
77 34.998588
78 34.919592
79 34.886210
80 34.871526
81 34.819902
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #29 of 37
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #29 of 37
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.574 0.851 0.201 +14.49 3.83 0 3 45.97/ 47.45
2 4 0.006 0.094 0.515 +12.91 3.70 10 2 44.75/ 44.75
3 8 0.626 0.085 0.991 +12.70 3.57 8 1 43.42/ 43.42
#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 $$
1 14.490792 3
2 12.910552 2
3 12.703924 1
$$
SET #4 of 12 TRIAL #30 of 37
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.75
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.01198 (10.54)
Highest Score (Z-score): 65.8241 (5.77)
Lowest Score (Z-score): -48.1173 (-5.04)
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 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 0.411 0.955 0.995 65.9840 5.79
2 0.414 0.958 0.996 65.5452 5.74
3 0.392 0.936 0.997 60.1438 5.23
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.984038
2 65.545222
3 60.143834
4 49.127149
5 48.843484
6 47.271714
7 46.826507
8 46.683935
9 46.574435
10 46.473128
11 46.345443
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #30 of 37
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #30 of 37
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.392 0.936 0.997 +23.66 5.23 0 3 60.14/ 65.98
2 8 0.802 0.908 0.578 +13.29 3.95 15 2 46.68/ 46.68
3 4 0.845 0.800 0.397 +12.94 4.19 15 2 49.13/ 49.13
#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 $$
1 23.660324 3
2 13.293574 2
3 12.941462 2
$$
SET #4 of 12 TRIAL #31 of 37
----------------------------
Search Euler = 119.8 99.6 4.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7462
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.2204 (10.14)
Highest Score (Z-score): 51.2946 (4.35)
Lowest Score (Z-score): -35.1763 (-4.18)
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 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 0.392 0.484 0.991 51.3733 4.35
2 0.395 0.484 0.991 51.1521 4.33
3 0.896 0.338 0.717 49.5557 4.17
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.373295
2 51.152082
3 49.555661
4 49.289882
5 47.934936
6 47.839419
7 47.696257
8 47.432117
9 46.896869
10 46.553619
11 46.477043
12 45.752561
13 45.595389
14 45.456975
15 45.340710
16 45.216194
17 45.143443
18 44.189463
19 43.662659
20 43.471251
21 43.025057
22 42.548149
23 42.338516
24 42.038978
25 41.924282
26 41.924269
27 41.923263
28 41.769633
29 41.760841
30 41.712881
31 41.680224
32 41.509193
33 41.408918
34 41.400629
35 41.367517
36 41.090612
37 40.862950
38 40.832357
39 40.821801
40 40.790946
41 40.650113
42 40.628315
43 40.516345
44 40.323127
45 40.217163
46 39.985035
47 39.858518
48 39.464850
49 39.461176
50 39.343870
51 39.337886
52 39.314247
53 39.289956
54 38.799809
55 38.697706
56 38.627196
57 38.555076
58 38.440624
59 38.415492
60 38.374887
61 38.311816
62 38.174985
63 38.162246
64 38.144577
65 38.136135
66 38.089871
67 37.957975
68 37.824495
69 37.692809
70 37.671871
71 37.337824
72 37.319448
73 37.235739
74 37.135323
75 37.133870
76 37.116787
77 37.095593
78 37.038991
79 37.033849
80 37.024469
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #31 of 37
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #31 of 37
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.899 0.341 0.718 +16.47 4.15 0 2 49.29/ 49.56
2 1 0.392 0.484 0.991 +14.47 4.35 11 2 51.37/ 51.37
3 7 0.555 0.753 0.655 +13.36 3.99 10 4 47.70/ 47.84
#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 $$
1 16.468521 2
2 14.465831 2
3 13.356504 4
$$
SET #4 of 12 TRIAL #32 of 37
----------------------------
Search Euler = 236.0 49.2 210.1, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.646
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.73421 (10.27)
Highest Score (Z-score): 49.651 (4.18)
Lowest Score (Z-score): -46.3742 (-5.17)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.037 0.958 0.346 50.4729 4.26
2 0.469 0.936 0.995 48.8653 4.10
3 0.463 0.931 0.991 48.7617 4.09
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.472911
2 48.865341
3 48.761749
4 45.502009
5 43.527275
6 43.318293
7 42.778173
8 42.669665
9 42.592572
10 42.242092
11 42.055877
12 41.872829
13 41.666704
14 41.662094
15 41.474461
16 40.882427
17 40.399728
18 40.120676
19 39.998698
20 39.851909
21 39.770952
22 39.736554
23 39.713549
24 39.311865
25 38.665914
26 38.632156
27 38.630774
28 37.866668
29 37.554355
30 37.352994
31 37.299354
32 37.291543
33 37.165780
34 36.972808
35 36.941613
36 36.932904
37 36.800018
38 36.774807
39 36.764702
40 36.754693
41 36.588651
42 36.538960
43 36.522281
44 36.493434
45 36.462927
46 36.372052
47 36.337813
48 36.305787
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #32 of 37
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #32 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.037 0.958 0.346 +13.74 4.26 0 1 50.47/ 50.47
2 3 0.463 0.931 0.991 +9.33 4.09 14 2 48.76/ 48.87
3 21 0.042 0.488 0.974 +8.29 3.22 13 3 39.77/ 42.59
#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 $$
1 13.735685 1
2 9.329220 2
3 8.288838 3
$$
SET #4 of 12 TRIAL #33 of 37
----------------------------
Search Euler = 311.6 54.9 321.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.58
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2391 (9.66)
Highest Score (Z-score): 47.6152 (3.87)
Lowest Score (Z-score): -28.5161 (-4.01)
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 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 0.674 0.582 0.716 48.2968 3.94
2 0.383 0.959 0.494 48.1347 3.92
3 0.249 0.139 0.606 47.7098 3.88
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.296803
2 48.134701
3 47.709769
4 47.556047
5 47.271870
6 47.054627
7 46.986875
8 46.930642
9 46.752025
10 46.419256
11 46.192149
12 45.748002
13 45.277026
14 44.992755
15 44.955898
16 44.873665
17 44.738863
18 44.578534
19 43.898478
20 43.851505
21 43.590377
22 43.532123
23 43.349910
24 43.336079
25 43.332401
26 43.003038
27 42.991249
28 42.966373
29 42.596413
30 42.411920
31 42.262587
32 41.992566
33 41.932389
34 41.632875
35 41.157994
36 40.968812
37 40.942293
38 40.351782
39 40.145844
40 40.112864
41 39.822255
42 39.739593
43 39.736578
44 39.586852
45 39.571672
46 39.390206
47 39.349428
48 39.281836
49 39.214528
50 39.169724
51 39.065740
52 38.888190
53 38.742981
54 38.680666
55 38.659654
56 38.615256
57 38.453827
58 38.438326
59 38.348570
60 38.341798
61 38.340430
62 38.319063
63 38.311885
64 38.261178
65 38.206695
66 38.097626
67 38.024870
68 37.936625
69 37.923675
70 37.921118
71 37.780717
72 37.729407
73 37.652965
74 37.636132
75 37.626068
76 37.553202
77 37.441168
78 37.344663
79 37.341392
80 37.318414
81 37.242986
82 37.096358
83 37.085015
84 37.032039
85 36.978681
86 36.883647
87 36.826668
88 36.813758
89 36.810914
90 36.761530
91 36.734126
92 36.720328
93 36.710020
94 36.660423
95 36.593302
96 36.500996
97 36.460913
98 36.453109
99 36.435250
100 36.346508
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #33 of 37
0% 100%
|==| DONE
Top 107 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #33 of 37
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.383 0.959 0.494 +14.28 3.92 0 2 48.13/ 48.13
2 1 0.674 0.582 0.716 +14.25 3.94 11 1 48.30/ 48.30
3 8 0.482 0.830 0.715 +12.41 3.80 8 2 46.93/ 46.93
#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 $$
1 14.279860 2
2 14.249969 1
3 12.413044 2
$$
SET #4 of 12 TRIAL #34 of 37
----------------------------
Search Euler = 32.7 42.3 226.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1952
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.51836 (9.88)
Highest Score (Z-score): 52.4792 (4.45)
Lowest Score (Z-score): -32.4117 (-4.14)
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 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 0.616 0.930 0.995 52.5466 4.46
2 0.407 0.464 0.502 49.6754 4.16
3 0.405 0.462 0.502 49.3105 4.13
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.546621
2 49.675408
3 49.310494
4 46.471655
5 46.374266
6 44.824003
7 44.508254
8 44.024744
9 42.321817
10 42.268521
11 42.244915
12 42.229517
13 41.171246
14 40.979365
15 40.970721
16 40.950583
17 40.861687
18 40.789212
19 40.760279
20 40.757457
21 40.735318
22 40.680666
23 40.576062
24 40.557986
25 40.500883
26 40.434462
27 40.384341
28 40.271572
29 39.903334
30 39.801579
31 39.579275
32 39.343597
33 39.200883
34 39.188544
35 39.146074
36 38.968693
37 38.966548
38 38.957695
39 38.935874
40 38.672950
41 38.409572
42 38.297999
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #34 of 37
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #34 of 37
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.616 0.930 0.995 +18.32 4.46 0 1 52.55/ 52.55
2 3 0.405 0.462 0.502 +13.58 4.13 14 2 49.31/ 49.68
3 4 0.460 0.884 0.105 +13.32 3.84 5 1 46.47/ 46.47
#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 $$
1 18.323630 1
2 13.578297 2
3 13.320602 1
$$
SET #4 of 12 TRIAL #35 of 37
----------------------------
Search Euler = 128.3 92.0 349.3, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.8105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.80483 (10.10)
Highest Score (Z-score): 45.2222 (3.81)
Lowest Score (Z-score): -32.2222 (-3.87)
Finding symmetry equivalents...
Done
765 unique interpolated peaks in FTF
Storing points...
Done
765 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.336 0.933 0.942 45.5622 3.84
2 0.357 0.739 0.925 45.3527 3.82
3 0.874 0.637 0.997 43.9389 3.68
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.562153
2 45.352744
3 43.938865
4 43.574906
5 42.864293
6 41.919664
7 41.664841
8 41.076902
9 41.027568
10 40.755959
11 40.747365
12 39.916813
13 39.790282
14 39.707630
15 39.681370
16 39.462956
17 39.441499
18 39.404445
19 39.358187
20 39.272951
21 39.226081
22 39.127164
23 38.973434
24 38.964763
25 38.334274
26 38.300339
27 38.212180
28 38.017548
29 38.016344
30 37.782522
31 37.748341
32 37.722820
33 37.573003
34 37.566315
35 37.450259
36 37.301393
37 37.179210
38 37.171966
39 36.480271
40 36.459204
41 36.274553
42 36.259692
43 36.098243
44 36.068994
45 36.008247
46 35.989920
47 35.949942
48 35.934864
49 35.888578
50 35.847829
51 35.806236
52 35.800600
53 35.800367
54 35.776160
55 35.695371
56 35.673595
57 35.646904
58 35.595500
59 35.561121
60 35.540727
61 35.486422
62 35.471541
63 35.409903
64 35.299327
65 35.245833
66 35.221437
67 35.151120
68 35.034522
69 35.031590
70 35.009855
71 34.946576
72 34.882047
73 34.446601
74 34.375828
75 34.259808
76 34.191257
77 34.183765
78 34.183262
79 34.122359
80 34.062257
81 34.057648
82 33.974165
83 33.762702
84 33.735215
85 33.602596
86 33.596376
87 33.584443
88 33.480165
89 33.473796
90 33.352937
91 33.322398
92 33.275126
93 33.234192
94 33.215055
95 33.140027
96 33.069587
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #35 of 37
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #35 of 37
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.336 0.933 0.942 +11.73 3.84 0 1 45.56/ 45.56
2 5 0.936 0.137 0.740 +11.31 3.57 12 1 42.86/ 42.86
3 4 0.873 0.636 0.997 +9.45 3.64 9 2 43.57/ 43.94
#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 $$
1 11.725913 1
2 11.314507 1
3 9.449298 2
$$
SET #4 of 12 TRIAL #36 of 37
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4417
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.99977 (10.23)
Highest Score (Z-score): 50.5973 (4.36)
Lowest Score (Z-score): -37.5118 (-4.25)
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 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 0.429 0.983 0.990 51.1389 4.41
2 0.433 0.986 0.992 51.0993 4.41
3 0.760 0.991 0.484 50.5130 4.35
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.138908
2 51.099295
3 50.512995
4 47.749733
5 47.409694
6 46.981558
7 46.240553
8 46.230996
9 46.202276
10 45.167470
11 44.996234
12 44.941759
13 44.800361
14 44.361544
15 44.083822
16 43.149124
17 43.059784
18 41.589723
19 41.536643
20 40.684823
21 40.534948
22 40.290305
23 40.264852
24 40.243432
25 40.242587
26 40.223059
27 40.186596
28 40.117024
29 40.078878
30 40.018300
31 39.949767
32 39.941255
33 39.216797
34 38.860254
35 38.855524
36 38.476575
37 38.466117
38 38.434319
39 37.926770
40 37.879735
41 37.862565
42 37.708908
43 37.515475
44 37.499486
45 37.478007
46 37.379006
47 37.252788
48 37.064510
49 37.019485
50 36.943645
51 36.830563
52 36.498317
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #36 of 37
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #36 of 37
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.145 0.781 0.396 +15.50 3.93 0 2 46.23/ 46.24
2 5 0.040 0.818 0.556 +14.62 4.05 5 3 47.41/ 47.75
3 3 0.760 0.991 0.484 +12.76 4.35 11 1 50.51/ 50.51
#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 $$
1 15.503015 2
2 14.624971 3
3 12.764437 1
$$
SET #4 of 12 TRIAL #37 of 37
----------------------------
Search Euler = 310.5 52.3 330.7, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 17.0823
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4259
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.9904 (9.79)
Highest Score (Z-score): 55.4337 (4.74)
Lowest Score (Z-score): -29.8762 (-3.97)
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 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 0.240 0.972 0.485 56.3716 4.84
2 0.993 0.470 0.984 52.1504 4.41
3 0.686 0.502 0.987 48.8428 4.07
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.371586
2 52.150436
3 48.842765
4 48.333606
5 48.270189
6 48.191674
7 48.182820
8 47.566543
9 47.493316
10 47.184983
11 46.535707
12 45.843888
13 45.806449
14 44.250242
15 44.171244
16 43.957809
17 43.398082
18 43.099553
19 43.094972
20 42.631593
21 42.585670
22 42.400291
23 42.308585
24 41.768514
25 41.755085
26 41.410214
27 41.388066
28 41.035103
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 12 TRIAL #37 of 37
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 12 TRIAL #37 of 37
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.240 0.972 0.485 +19.92 4.84 0 1 56.37/ 56.37
2 5 0.253 0.142 0.600 +13.51 4.01 4 2 48.27/ 48.27
3 9 0.539 0.009 0.478 +13.33 3.93 6 1 47.49/ 47.49
#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 $$
1 19.917736 1
2 13.513450 2
3 13.328766 1
$$
-----------------------------
TRANSLATION FUNCTION #5 OF 12
-----------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Set #5: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 46 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 243.5 67.4 188.0 autoMR
4 237.1 63.9 195.9 autoMR
5 244.7 62.5 192.7 autoMR
6 132.9 42.4 319.5 autoMR
7 222.1 135.8 137.3 autoMR
8 49.3 132.9 149.8 autoMR
9 112.2 111.7 7.3 autoMR
10 231.3 58.8 200.0 autoMR
11 115.3 119.0 5.8 autoMR
12 233.2 52.2 200.9 autoMR
13 297.6 104.2 9.1 autoMR
14 67.2 72.5 184.1 autoMR
15 232.5 134.3 153.4 autoMR
16 49.6 83.9 179.2 autoMR
17 115.5 107.6 0.7 autoMR
18 220.6 137.4 143.0 autoMR
19 48.5 72.0 198.7 autoMR
20 242.2 80.3 186.8 autoMR
21 128.0 39.0 328.7 autoMR
22 320.5 43.2 316.2 autoMR
23 118.4 114.8 359.1 autoMR
24 294.1 99.9 3.3 autoMR
25 41.3 136.6 140.1 autoMR
26 131.6 134.3 35.3 autoMR
27 143.0 44.0 311.4 autoMR
28 303.3 107.8 16.3 autoMR
29 247.5 55.6 192.6 autoMR
30 251.0 66.3 185.2 autoMR
31 230.3 89.2 155.8 autoMR
32 310.5 40.9 324.2 autoMR
33 313.0 47.9 323.5 autoMR
34 224.0 49.8 211.4 autoMR
35 48.3 48.8 209.1 autoMR
36 229.6 65.2 198.9 autoMR
37 213.3 141.6 134.0 autoMR
38 215.6 52.0 215.8 autoMR
39 211.3 146.8 121.0 autoMR
40 42.8 135.3 134.3 autoMR
41 131.7 126.3 21.3 autoMR
42 39.9 138.4 145.8 autoMR
43 301.2 80.0 346.2 autoMR
44 127.4 51.0 334.2 autoMR
45 130.4 129.9 29.0 autoMR
46 238.2 139.5 148.6 autoMR
SET #5 of 12 TRIAL #1 of 46
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.3828
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.9181 (10.46)
Highest Score (Z-score): 64.3979 (4.25)
Lowest Score (Z-score): -23.229 (-4.12)
Finding symmetry equivalents...
Done
826 unique interpolated peaks in FTF
Storing points...
Done
826 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.098 0.490 0.017 65.1853 4.33
2 0.095 0.486 0.016 64.6915 4.28
3 0.623 0.277 0.470 61.8756 4.01
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.185277
2 64.691466
3 61.875644
4 61.675770
5 58.623856
6 58.521690
7 58.134213
8 57.046596
9 57.029754
10 56.366552
11 56.314321
12 56.203184
13 56.179351
14 55.869462
15 55.781662
16 54.958085
17 54.472631
18 54.216718
19 54.122499
20 54.057085
21 53.999922
22 53.790621
23 53.050751
24 53.038574
25 53.000544
26 52.997237
27 52.891360
28 52.884227
29 52.810885
30 52.805818
31 52.745002
32 52.703646
33 52.679984
34 52.616051
35 52.483001
36 51.951729
37 51.930248
38 51.775748
39 51.736691
40 51.610665
41 51.578830
42 51.550358
43 51.433055
44 51.328952
45 51.290648
46 51.074342
47 50.856515
48 50.731866
49 50.539384
50 50.523759
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #1 of 46
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #1 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.623 0.277 0.470 +25.43 4.01 0 2 61.88/ 61.88
2 6 0.438 0.286 0.991 +25.27 3.69 13 1 58.52/ 58.52
3 1 0.098 0.490 0.017 +25.23 4.33 15 2 65.19/ 65.19
#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 $$
1 25.426908 2
2 25.265954 1
3 25.234014 2
$$
SET #5 of 12 TRIAL #2 of 46
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0949
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.3364 (10.07)
Highest Score (Z-score): 60.6803 (4.01)
Lowest Score (Z-score): -19.5647 (-3.96)
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 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 0.388 0.496 0.995 61.2682 4.07
2 0.388 0.495 0.994 61.1464 4.05
3 0.431 0.299 0.985 60.0349 3.94
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.268154
2 61.146422
3 60.034878
4 59.934550
5 59.830762
6 59.792457
7 58.067368
8 57.935171
9 57.687624
10 56.589887
11 56.248207
12 54.691382
13 54.688358
14 54.338588
15 54.154282
16 54.078293
17 54.049290
18 54.013297
19 53.881290
20 53.843785
21 53.805390
22 53.760447
23 53.700726
24 53.692570
25 53.546577
26 53.325220
27 53.231017
28 53.125194
29 53.098246
30 52.911481
31 52.888410
32 52.831833
33 52.615369
34 52.514612
35 51.918065
36 51.830363
37 51.737461
38 51.516238
39 51.290265
40 51.100111
41 51.062352
42 50.963138
43 50.898648
44 50.897780
45 50.874800
46 50.620776
47 50.523645
48 50.493084
49 50.462742
50 50.234302
51 50.180101
52 50.114162
53 50.070135
54 50.069679
55 49.930240
56 49.924566
57 49.864012
58 49.838556
59 49.403448
60 49.341708
61 49.255759
62 49.229721
63 49.061212
64 48.894276
65 48.796528
66 48.785382
67 48.684986
68 48.551255
69 48.400195
70 48.388765
71 48.258435
72 48.136010
73 48.131236
74 48.054302
75 48.037137
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #2 of 46
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #2 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.895 0.660 0.658 +26.03 3.92 0 1 59.79/ 59.79
2 5 0.933 0.721 0.931 +25.79 3.92 7 3 59.83/ 59.93
3 2 0.388 0.495 0.994 +24.30 4.05 14 2 61.15/ 61.27
#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 $$
1 26.031516 1
2 25.787883 3
3 24.300992 2
$$
SET #5 of 12 TRIAL #3 of 46
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.5096 (9.58)
Highest Score (Z-score): 64.221 (4.56)
Lowest Score (Z-score): -17.7395 (-3.99)
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 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 0.854 0.480 0.019 65.3691 4.68
2 0.852 0.478 0.018 65.3020 4.68
3 0.434 0.452 0.107 62.4456 4.38
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 65.369072
2 65.301980
3 62.445614
4 61.966720
5 55.701315
6 55.348124
7 54.478590
8 54.379298
9 54.133618
10 54.127970
11 53.368133
12 52.711661
13 52.443361
14 52.226791
15 52.139649
16 51.801153
17 51.765909
18 51.707386
19 51.365186
20 51.351090
21 51.346841
22 51.343268
23 51.332355
24 51.145688
25 50.793317
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #3 of 46
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #3 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.434 0.452 0.107 +28.64 4.38 0 2 62.45/ 62.45
2 1 0.854 0.480 0.019 +27.43 4.68 9 2 65.37/ 65.37
3 5 0.547 0.752 0.951 +22.91 3.67 8 2 55.70/ 55.70
#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 $$
1 28.639572 2
2 27.428402 2
3 22.914981 2
$$
SET #5 of 12 TRIAL #4 of 46
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7254 (9.91)
Highest Score (Z-score): 58.6726 (4.13)
Lowest Score (Z-score): -19.6005 (-3.77)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.435 0.467 0.106 59.2941 4.19
2 0.540 0.742 0.942 57.5232 4.01
3 0.539 0.740 0.941 57.3244 3.99
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.294058
2 57.523244
3 57.324397
4 57.073203
5 56.072889
6 54.587883
7 54.453427
8 53.558763
9 53.001129
10 51.682271
11 51.680332
12 51.646262
13 51.381371
14 51.324069
15 51.287934
16 51.157955
17 51.005752
18 50.746730
19 50.564323
20 50.544029
21 50.491143
22 50.204427
23 50.086469
24 50.085007
25 50.040475
26 49.790738
27 49.724370
28 49.673208
29 49.646645
30 49.592650
31 49.542529
32 49.473802
33 49.369120
34 49.323837
35 49.159537
36 49.074537
37 49.049242
38 48.936404
39 48.910402
40 48.903511
41 48.881932
42 48.640095
43 48.580926
44 48.573149
45 48.540091
46 48.536447
47 48.492227
48 48.273874
49 48.229892
50 48.226282
51 48.209292
52 48.097105
53 48.096390
54 47.873941
55 47.641821
56 47.407823
57 47.363827
58 47.300739
59 47.159898
60 47.133342
61 47.110820
62 47.093699
63 46.909913
64 46.900084
65 46.825436
66 46.762405
67 46.710103
68 46.661546
69 46.642030
70 46.605961
71 46.512074
72 46.500672
73 46.354524
74 46.352684
75 46.157839
76 46.128995
77 46.086250
78 46.064250
79 45.864052
80 45.825500
81 45.820125
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #4 of 46
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #4 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.540 0.742 0.942 +25.64 4.01 0 2 57.52/ 57.52
2 1 0.435 0.467 0.106 +25.16 4.19 8 2 59.29/ 59.29
3 6 0.093 0.204 0.576 +23.96 3.72 12 2 54.59/ 54.59
#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 $$
1 25.641332 2
2 25.161635 2
3 23.957012 2
$$
SET #5 of 12 TRIAL #5 of 46
---------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.194 (9.77)
Highest Score (Z-score): 59.2248 (4.41)
Lowest Score (Z-score): -26.3144 (-4.35)
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 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 0.434 0.464 0.111 59.7203 4.46
2 0.452 0.485 0.122 56.8133 4.16
3 0.229 0.011 0.070 52.4299 3.71
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.720287
2 56.813313
3 52.429851
4 52.049706
5 51.946570
6 51.578094
7 51.203158
8 50.917971
9 50.903135
10 50.728247
11 50.671333
12 50.632509
13 50.396987
14 50.296357
15 49.481264
16 49.437316
17 49.311605
18 49.049998
19 48.726744
20 48.237326
21 48.175069
22 48.036103
23 47.756231
24 47.699781
25 47.609280
26 47.565547
27 47.506740
28 47.306563
29 47.301113
30 47.237796
31 47.060462
32 46.977419
33 46.955494
34 46.948818
35 46.907540
36 46.751259
37 46.721288
38 46.614035
39 46.583779
40 46.406107
41 46.397109
42 46.281561
43 46.204970
44 45.841884
45 45.726813
46 45.714535
47 45.698277
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #5 of 46
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #5 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.434 0.464 0.111 +29.20 4.46 0 3 59.72/ 59.72
2 12 0.551 0.764 0.948 +17.60 3.53 8 3 50.63/ 50.73
3 28 0.866 0.285 0.984 +16.78 3.19 10 1 47.31/ 47.31
#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 $$
1 29.199166 3
2 17.596367 3
3 16.783373 1
$$
SET #5 of 12 TRIAL #6 of 46
---------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3957 (9.72)
Highest Score (Z-score): 56.5305 (4.13)
Lowest Score (Z-score): -24.1058 (-4.17)
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 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 0.610 0.086 0.799 57.6211 4.24
2 0.724 0.709 0.028 56.1455 4.09
3 0.904 0.152 0.060 51.7681 3.64
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.621129
2 56.145547
3 51.768112
4 51.698287
5 51.693491
6 51.302143
7 51.110308
8 50.353233
9 50.177616
10 50.092456
11 49.904827
12 49.875924
13 49.828763
14 49.770490
15 49.513703
16 49.470553
17 49.432770
18 49.398142
19 49.340281
20 49.287333
21 49.132889
22 49.110952
23 49.098695
24 48.904555
25 48.891920
26 48.624562
27 48.459038
28 48.444472
29 48.392223
30 48.347702
31 48.312826
32 48.224863
33 47.919829
34 47.872569
35 47.682550
36 47.375419
37 47.369647
38 47.366377
39 47.329716
40 47.150222
41 47.009648
42 46.841332
43 46.600879
44 46.527909
45 46.431223
46 46.286509
47 46.230420
48 46.202422
49 46.000058
50 45.991469
51 45.962170
52 45.960456
53 45.850217
54 45.646112
55 45.572880
56 45.442941
57 45.341538
58 45.334630
59 45.326160
60 45.320183
61 45.236294
62 45.023701
63 45.004153
64 44.977675
65 44.966649
66 44.882411
67 44.711607
68 44.625803
69 44.573891
70 44.474534
71 44.470063
72 44.245297
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #6 of 46
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #6 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.610 0.086 0.799 +24.11 4.24 0 1 57.62/ 57.62
2 2 0.724 0.709 0.028 +20.89 4.09 12 1 56.15/ 56.15
3 4 0.494 0.716 0.973 +18.86 3.63 9 3 51.70/ 51.70
#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 $$
1 24.107057 1
2 20.892274 1
3 18.860195 3
$$
SET #5 of 12 TRIAL #7 of 46
---------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9412
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.669 (9.90)
Highest Score (Z-score): 56.0765 (4.08)
Lowest Score (Z-score): -27.9037 (-4.40)
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 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 0.880 0.367 0.756 56.7992 4.15
2 0.883 0.370 0.758 56.6786 4.14
3 0.071 0.691 0.561 56.5255 4.13
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.799162
2 56.678583
3 56.525499
4 55.362845
5 54.097054
6 53.151658
7 52.987665
8 51.929736
9 51.906836
10 51.861879
11 51.441730
12 51.436649
13 51.367065
14 51.274682
15 51.219977
16 51.148449
17 51.112704
18 50.998673
19 50.915546
20 50.278868
21 50.207719
22 49.227396
23 48.891457
24 47.721436
25 47.534015
26 46.992123
27 46.775277
28 46.452439
29 46.443794
30 46.377271
31 46.331620
32 46.297247
33 46.229779
34 46.209389
35 46.180743
36 46.176736
37 46.160432
38 46.127634
39 46.023993
40 46.017832
41 46.008712
42 45.955457
43 45.887337
44 45.865163
45 45.816828
46 45.771884
47 45.713880
48 45.549231
49 45.387763
50 45.361808
51 45.349122
52 45.305587
53 45.245611
54 45.211371
55 45.139045
56 44.872078
57 44.830939
58 44.760814
59 44.614428
60 44.578343
61 44.555472
62 44.479549
63 44.456652
64 44.357102
65 44.353362
66 44.124409
67 43.896141
68 43.891029
69 43.880637
70 43.812108
71 43.790722
72 43.743780
73 43.635418
74 43.500186
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #7 of 46
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #7 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.883 0.370 0.758 +22.65 4.14 0 2 56.68/ 56.80
2 4 0.857 0.838 0.836 +22.48 4.01 10 1 55.36/ 55.36
3 3 0.071 0.691 0.561 +21.49 4.13 9 1 56.53/ 56.53
#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 $$
1 22.653825 2
2 22.478774 1
3 21.490845 1
$$
SET #5 of 12 TRIAL #8 of 46
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9725
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2274 (10.06)
Highest Score (Z-score): 60.2429 (4.57)
Lowest Score (Z-score): -28.3257 (-4.23)
Finding symmetry equivalents...
Done
705 unique interpolated peaks in FTF
Storing points...
Done
705 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.142 0.038 0.637 60.8107 4.63
2 0.139 0.035 0.636 60.7854 4.63
3 0.116 0.017 0.626 58.4995 4.40
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.810697
2 60.785365
3 58.499506
4 56.838228
5 55.314687
6 55.259470
7 54.966633
8 53.492795
9 53.319812
10 53.162532
11 50.641855
12 50.567568
13 50.496516
14 50.030477
15 49.743895
16 48.827749
17 48.822700
18 48.684814
19 48.682699
20 48.458538
21 48.449268
22 48.337019
23 48.267567
24 48.089919
25 47.395581
26 47.308641
27 47.279468
28 47.253886
29 47.119979
30 47.021760
31 46.546305
32 46.503506
33 46.187693
34 46.096559
35 45.878684
36 45.845231
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #8 of 46
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #8 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.139 0.035 0.636 +26.31 4.63 0 3 60.79/ 60.81
2 8 0.326 0.508 0.008 +21.12 3.90 11 4 53.49/ 53.49
3 6 0.532 0.819 0.865 +19.89 4.08 13 3 55.26/ 55.26
#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 $$
1 26.306922 3
2 21.115819 4
3 19.891918 3
$$
SET #5 of 12 TRIAL #9 of 46
---------------------------
Search Euler = 112.2 111.7 7.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8997
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9073 (9.84)
Highest Score (Z-score): 59.2512 (4.30)
Lowest Score (Z-score): -21.8218 (-3.94)
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 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 0.438 0.168 0.177 59.7970 4.36
2 0.956 0.983 0.476 59.7806 4.36
3 0.443 0.759 0.950 59.7612 4.36
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.796986
2 59.780559
3 59.761170
4 59.718284
5 57.092626
6 56.849284
7 56.709904
8 56.257686
9 56.120667
10 54.338132
11 54.040709
12 53.856699
13 53.435082
14 53.351453
15 52.399023
16 52.277198
17 52.109596
18 51.697107
19 50.317062
20 48.749540
21 48.747774
22 48.664335
23 48.479352
24 48.363850
25 48.326585
26 48.069737
27 47.951069
28 47.914619
29 47.851376
30 47.751813
31 47.075347
32 46.680452
33 46.662400
34 46.638258
35 46.618960
36 46.609166
37 46.596589
38 46.570027
39 46.551614
40 46.511370
41 46.508246
42 46.420168
43 46.264668
44 46.236143
45 45.954542
46 45.944824
47 45.868647
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #9 of 46
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #9 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.956 0.983 0.476 +24.15 4.36 0 2 59.78/ 59.78
2 1 0.438 0.168 0.177 +23.66 4.36 13 1 59.80/ 59.80
3 3 0.443 0.759 0.950 +21.53 4.36 15 2 59.76/ 59.76
#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 $$
1 24.151776 2
2 23.659493 1
3 21.528396 2
$$
SET #5 of 12 TRIAL #10 of 46
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1189
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6273 (9.97)
Highest Score (Z-score): 54.0329 (3.95)
Lowest Score (Z-score): -29.4226 (-4.42)
Finding symmetry equivalents...
Done
773 unique interpolated peaks in FTF
Storing points...
Done
773 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.925 0.865 0.370 54.4056 3.99
2 0.051 0.257 0.466 54.2761 3.98
3 0.025 0.189 0.197 53.6470 3.91
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.405624
2 54.276149
3 53.646993
4 53.555088
5 51.996883
6 51.923191
7 51.636005
8 51.056180
9 50.389705
10 50.299659
11 50.234555
12 50.223591
13 49.673286
14 49.611200
15 49.441496
16 49.314281
17 49.203578
18 48.907904
19 48.852871
20 47.960448
21 47.939988
22 47.871747
23 47.853409
24 47.632946
25 47.457273
26 47.207989
27 46.282947
28 46.211321
29 46.036185
30 46.005602
31 45.991635
32 45.773156
33 45.547497
34 45.233433
35 45.199712
36 45.085069
37 44.634761
38 44.622211
39 44.509013
40 44.503915
41 44.323431
42 44.276812
43 44.275182
44 44.193012
45 44.180445
46 44.176177
47 44.163087
48 44.024196
49 44.005650
50 43.851839
51 43.792210
52 43.711902
53 43.694384
54 43.678346
55 43.619017
56 43.558848
57 43.535039
58 43.531465
59 43.456313
60 43.414371
61 43.325597
62 43.222203
63 43.142383
64 43.127513
65 43.068451
66 42.903269
67 42.689061
68 42.555934
69 42.423817
70 42.416728
71 42.362450
72 42.206198
73 42.162038
74 42.137933
75 42.136989
76 42.079130
77 42.010939
78 41.909890
79 41.827077
80 41.811438
81 41.793632
82 41.750327
83 41.679550
84 41.676414
85 41.629438
86 41.586756
87 41.501880
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #10 of 46
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #10 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.925 0.865 0.370 +20.83 3.99 0 1 54.41/ 54.41
2 11 0.097 0.209 0.580 +18.25 3.57 7 3 50.23/ 50.23
3 2 0.051 0.257 0.466 +17.98 3.98 7 1 54.28/ 54.28
#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 $$
1 20.826644 1
2 18.253888 3
3 17.977660 1
$$
SET #5 of 12 TRIAL #11 of 46
----------------------------
Search Euler = 115.3 119.0 5.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0685
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8678 (9.65)
Highest Score (Z-score): 58.0213 (4.16)
Lowest Score (Z-score): -18.6989 (-3.79)
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 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 0.966 0.977 0.478 58.6315 4.23
2 0.215 0.488 0.995 56.5758 4.01
3 0.673 0.931 0.934 54.8545 3.83
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.631472
2 56.575804
3 54.854501
4 54.483801
5 54.439880
6 53.932667
7 53.789738
8 52.710694
9 51.044362
10 50.196260
11 50.014232
12 49.608500
13 49.089604
14 49.078528
15 48.711512
16 48.680530
17 48.574921
18 48.570259
19 48.464384
20 48.287566
21 48.215295
22 48.117216
23 48.052682
24 47.990488
25 47.892925
26 47.874480
27 47.867729
28 47.759756
29 47.696965
30 47.688708
31 47.680291
32 47.644482
33 47.525733
34 47.472667
35 47.454387
36 47.448225
37 47.233930
38 47.210728
39 47.012870
40 46.941274
41 46.836180
42 46.732076
43 46.692607
44 46.675179
45 46.582722
46 46.544940
47 46.458127
48 46.427877
49 46.417686
50 46.363984
51 46.360445
52 46.344374
53 46.330860
54 46.276809
55 46.173227
56 46.003216
57 45.978363
58 45.879352
59 45.764398
60 45.704976
61 45.667180
62 45.572087
63 45.524782
64 45.423159
65 45.396972
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #11 of 46
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #11 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.966 0.977 0.478 +22.44 4.23 0 1 58.63/ 58.63
2 9 0.425 0.705 0.933 +19.05 3.44 15 1 51.04/ 51.04
3 5 0.151 0.479 0.616 +18.95 3.79 9 1 54.44/ 54.44
#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 $$
1 22.441780 1
2 19.048834 1
3 18.948671 1
$$
SET #5 of 12 TRIAL #12 of 46
----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7421
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1461 (9.87)
Highest Score (Z-score): 57.9665 (4.34)
Lowest Score (Z-score): -27.3746 (-4.31)
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 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 0.578 0.522 0.002 58.8401 4.43
2 0.579 0.523 0.002 58.5075 4.39
3 0.524 0.038 0.997 53.1025 3.85
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.840094
2 58.507516
3 53.102534
4 52.830304
5 52.596285
6 52.525680
7 52.176151
8 52.108067
9 51.817707
10 51.704151
11 51.634725
12 51.342943
13 51.216683
14 51.182169
15 51.078356
16 50.874922
17 50.824207
18 50.344621
19 50.325999
20 49.434209
21 49.325264
22 48.466025
23 48.322999
24 47.709975
25 47.642640
26 47.601116
27 47.592082
28 47.511370
29 47.444832
30 47.292159
31 47.215359
32 47.094316
33 47.089317
34 46.639055
35 46.452844
36 46.094176
37 45.996334
38 45.622419
39 45.290319
40 44.990675
41 44.821613
42 44.789002
43 44.770267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #12 of 46
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #12 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.578 0.522 0.002 +25.82 4.43 0 2 58.84/ 58.84
2 13 0.094 0.204 0.577 +18.95 3.65 13 3 51.22/ 51.22
3 11 0.461 0.518 0.124 +18.65 3.70 4 2 51.63/ 51.63
#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 $$
1 25.818817 2
2 18.951667 3
3 18.650225 2
$$
SET #5 of 12 TRIAL #13 of 46
----------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.784
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5024 (10.19)
Highest Score (Z-score): 64.7519 (5.13)
Lowest Score (Z-score): -30.3854 (-4.21)
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 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 0.267 0.506 0.998 66.2154 5.27
2 0.266 0.504 0.997 66.1181 5.26
3 0.773 0.498 0.982 55.5720 4.23
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.215447
2 66.118118
3 55.571986
4 55.566062
5 53.173091
6 53.133103
7 51.340905
8 51.181333
9 50.180501
10 49.963871
11 49.124693
12 49.123972
13 48.760247
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #13 of 46
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #13 of 46
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.267 0.506 0.998 +31.66 5.27 0 2 66.22/ 66.22
2 4 0.775 0.500 0.983 +20.65 4.23 10 2 55.57/ 55.57
3 5 0.940 0.697 0.531 +18.67 3.99 16 1 53.17/ 53.17
#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 $$
1 31.658214 2
2 20.653223 2
3 18.674145 1
$$
SET #5 of 12 TRIAL #14 of 46
----------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0254
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1657 (10.53)
Highest Score (Z-score): 57.1812 (4.28)
Lowest Score (Z-score): -29.1058 (-3.92)
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 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 0.092 0.483 0.012 57.7702 4.33
2 0.096 0.487 0.014 57.5056 4.31
3 0.149 0.238 0.467 53.8746 3.96
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.770231
2 57.505623
3 53.874624
4 53.646780
5 53.622788
6 52.852289
7 52.636710
8 52.568851
9 52.399332
10 52.158159
11 51.427669
12 50.853275
13 50.794224
14 49.777710
15 47.814523
16 47.798396
17 47.706894
18 46.728056
19 46.599217
20 46.587670
21 46.555881
22 46.184346
23 46.015500
24 45.541253
25 45.402734
26 45.349575
27 45.346114
28 44.982794
29 44.887795
30 44.845197
31 44.747787
32 44.688955
33 44.591305
34 44.357593
35 44.333458
36 44.327640
37 44.251815
38 44.226721
39 44.178180
40 44.162761
41 43.955978
42 43.876489
43 43.836624
44 43.431539
45 43.299007
46 43.286044
47 43.195749
48 43.113677
49 43.084466
50 43.037726
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #14 of 46
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #14 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.092 0.483 0.012 +21.86 4.33 0 3 57.77/ 57.77
2 9 0.612 0.274 0.462 +20.71 3.82 16 2 52.40/ 52.40
3 11 0.123 0.213 0.459 +17.37 3.73 15 3 51.43/ 53.87
#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 $$
1 21.861532 3
2 20.709028 2
3 17.369675 3
$$
SET #5 of 12 TRIAL #15 of 46
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8312 (9.96)
Highest Score (Z-score): 58.6976 (4.41)
Lowest Score (Z-score): -32.8525 (-4.79)
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 0.334 0.027 0.923 59.2676 4.46
2 0.329 0.021 0.920 58.6797 4.40
3 0.562 0.709 0.031 55.5375 4.09
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.267626
2 58.679700
3 55.537545
4 55.357377
5 53.890760
6 53.764988
7 53.125108
8 50.756855
9 50.675474
10 50.626999
11 50.512162
12 49.788326
13 49.171691
14 48.966128
15 48.790015
16 48.761152
17 48.530056
18 48.388252
19 48.227390
20 47.897413
21 47.480549
22 47.248835
23 47.166338
24 46.968834
25 46.703284
26 46.587006
27 46.209872
28 45.966188
29 45.307669
30 45.229395
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #15 of 46
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #15 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.334 0.027 0.923 +27.74 4.46 0 2 59.27/ 59.27
2 4 0.566 0.711 0.033 +18.37 4.07 11 3 55.36/ 55.54
3 11 0.904 0.179 0.593 +18.07 3.58 14 1 50.51/ 50.51
#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 $$
1 27.742843 2
2 18.370076 3
3 18.074584 1
$$
SET #5 of 12 TRIAL #16 of 46
----------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3828
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4686 (10.29)
Highest Score (Z-score): 55.3544 (4.07)
Lowest Score (Z-score): -29.4819 (-4.17)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.593 0.937 0.941 55.6479 4.10
2 0.612 0.960 0.959 52.3495 3.78
3 0.906 0.419 0.761 51.9033 3.73
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.647887
2 52.349537
3 51.903274
4 51.817612
5 51.161679
6 50.651819
7 50.597070
8 50.558156
9 50.145808
10 49.617894
11 48.740009
12 48.728493
13 48.649016
14 48.608487
15 48.562920
16 48.385434
17 47.190340
18 46.993448
19 46.858169
20 46.359782
21 46.175961
22 46.165038
23 46.070704
24 45.901814
25 45.857665
26 45.799129
27 45.787003
28 45.761540
29 45.645156
30 45.477946
31 45.452139
32 45.451455
33 45.418489
34 45.360417
35 45.240436
36 45.235830
37 45.103554
38 45.069416
39 45.034991
40 44.870177
41 44.778104
42 44.697393
43 44.689117
44 44.648079
45 44.641487
46 44.624759
47 44.623035
48 44.599267
49 44.534559
50 44.526268
51 44.490990
52 44.476394
53 44.458454
54 44.403960
55 44.361647
56 44.258694
57 44.215971
58 44.152335
59 44.115497
60 44.052889
61 43.804761
62 43.669385
63 43.532181
64 43.397817
65 43.323606
66 43.274392
67 43.190796
68 43.161795
69 43.147317
70 43.140700
71 43.091097
72 43.072501
73 43.066647
74 42.959725
75 42.587328
76 42.530998
77 42.450354
78 42.410717
79 42.370473
80 42.367198
81 42.336280
82 42.229053
83 42.143067
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #16 of 46
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #16 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.285 0.290 0.933 +17.64 3.60 0 1 50.56/ 50.56
2 6 0.457 0.326 0.012 +17.51 3.61 4 2 50.65/ 50.65
3 1 0.593 0.937 0.941 +17.28 4.10 12 2 55.65/ 55.65
#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 $$
1 17.638809 1
2 17.508270 2
3 17.283635 2
$$
SET #5 of 12 TRIAL #17 of 46
----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1195 (9.76)
Highest Score (Z-score): 59.4177 (4.54)
Lowest Score (Z-score): -22.4761 (-3.85)
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 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 0.177 0.823 0.868 60.0645 4.61
2 0.178 0.825 0.869 60.0002 4.60
3 0.971 0.998 0.477 55.6275 4.15
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.064529
2 60.000247
3 55.627480
4 53.469349
5 51.684893
6 51.602380
7 51.535337
8 51.476957
9 51.282828
10 50.721126
11 50.482811
12 50.427943
13 50.195941
14 48.973650
15 48.419323
16 47.671584
17 47.435668
18 47.364954
19 47.329409
20 47.227103
21 47.185379
22 47.101771
23 47.053513
24 47.003276
25 46.776146
26 46.754169
27 46.754167
28 46.688085
29 46.622912
30 46.621353
31 46.595432
32 46.357856
33 46.306600
34 46.130984
35 46.057624
36 45.602943
37 45.527311
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #17 of 46
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #17 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.971 0.998 0.477 +22.01 4.15 0 2 55.63/ 55.63
2 2 0.178 0.825 0.869 +21.46 4.60 13 2 60.00/ 60.06
3 6 0.659 0.361 0.189 +18.81 3.74 12 1 51.60/ 51.60
#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 $$
1 22.009404 2
2 21.463321 2
3 18.807627 1
$$
SET #5 of 12 TRIAL #18 of 46
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0822
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.607 (10.01)
Highest Score (Z-score): 52.9674 (4.03)
Lowest Score (Z-score): -31.6586 (-4.42)
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 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 0.627 0.507 0.996 53.4480 4.08
2 0.627 0.507 0.996 53.3130 4.07
3 0.564 0.715 0.035 52.4831 3.98
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.448009
2 53.312992
3 52.483058
4 50.761340
5 50.449201
6 50.444109
7 50.323808
8 50.145472
9 50.038722
10 48.959079
11 48.641546
12 48.296249
13 48.284476
14 47.125662
15 46.998596
16 46.535344
17 46.205445
18 45.997402
19 45.940754
20 45.389798
21 45.257277
22 44.938356
23 44.799923
24 44.538624
25 44.439257
26 44.422306
27 44.307329
28 44.257557
29 44.132264
30 44.110251
31 43.893117
32 43.858495
33 43.836115
34 43.808779
35 43.805441
36 43.567992
37 43.526802
38 43.444560
39 43.405827
40 43.293285
41 43.134036
42 43.096407
43 43.050101
44 43.002358
45 42.992156
46 42.979171
47 42.862535
48 42.759801
49 42.531893
50 42.414168
51 42.398772
52 42.393219
53 42.366227
54 42.318795
55 42.309105
56 42.268989
57 42.234363
58 42.212181
59 42.097150
60 42.000213
61 41.978502
62 41.940045
63 41.897435
64 41.796145
65 41.775246
66 41.579428
67 41.474663
68 41.456362
69 41.453212
70 41.426748
71 41.381780
72 41.351116
73 41.325536
74 41.227423
75 41.168230
76 41.157866
77 41.039815
78 41.027275
79 40.994299
80 40.993420
81 40.900468
82 40.770638
83 40.526489
84 40.476672
85 40.425968
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #18 of 46
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #18 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.030 0.499 0.997 +19.31 3.75 0 1 50.15/ 50.15
2 3 0.564 0.715 0.035 +15.86 3.98 10 1 52.48/ 52.48
3 14 0.906 0.177 0.593 +15.82 3.45 11 2 47.13/ 47.13
#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 $$
1 19.309586 1
2 15.858452 1
3 15.820575 2
$$
SET #5 of 12 TRIAL #19 of 46
----------------------------
Search Euler = 48.5 72.0 198.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1451 (9.75)
Highest Score (Z-score): 53.2803 (4.12)
Lowest Score (Z-score): -28.5106 (-4.27)
Finding symmetry equivalents...
Done
758 unique interpolated peaks in FTF
Storing points...
Done
758 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.387 0.498 0.000 53.3242 4.12
2 0.624 0.992 0.949 53.1115 4.10
3 0.385 0.499 0.003 53.0146 4.09
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.324219
2 53.111472
3 53.014573
4 52.845884
5 52.723676
6 51.349602
7 50.351815
8 49.947375
9 49.252440
10 48.387002
11 48.213453
12 46.622480
13 46.551437
14 46.487079
15 46.348694
16 46.304216
17 46.151887
18 45.822396
19 45.671042
20 45.598808
21 45.572462
22 45.438886
23 45.331427
24 45.309526
25 45.268147
26 45.219154
27 44.850240
28 44.698086
29 44.662635
30 44.580213
31 44.271631
32 44.177137
33 43.971309
34 43.944113
35 43.885336
36 43.508915
37 43.501777
38 43.435407
39 43.270561
40 43.244507
41 43.240398
42 43.076369
43 43.025376
44 42.825487
45 42.812466
46 42.477881
47 42.308970
48 42.295270
49 42.187098
50 42.182942
51 42.079903
52 41.964227
53 41.927101
54 41.914761
55 41.891816
56 41.842483
57 41.756177
58 41.547079
59 41.521697
60 41.479948
61 41.377962
62 41.339429
63 41.326254
64 41.277400
65 41.128591
66 40.977197
67 40.756153
68 40.743407
69 40.705458
70 40.658143
71 40.515267
72 40.455849
73 40.360856
74 40.352308
75 40.281131
76 40.269270
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #19 of 46
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #19 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.443 0.304 0.984 +20.42 3.77 0 2 49.95/ 50.35
2 2 0.624 0.992 0.949 +18.74 4.10 9 2 53.11/ 53.11
3 4 0.622 0.979 0.991 +18.61 4.07 9 2 52.85/ 52.85
#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 $$
1 20.424540 2
2 18.743040 2
3 18.612103 2
$$
SET #5 of 12 TRIAL #20 of 46
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.0461
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2846 (9.59)
Highest Score (Z-score): 50.1474 (3.84)
Lowest Score (Z-score): -30.0163 (-4.52)
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 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 0.194 0.527 0.137 50.6318 3.89
2 0.194 0.530 0.138 50.1367 3.84
3 0.530 0.677 0.940 48.6891 3.69
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.631806
2 50.136689
3 48.689132
4 48.424692
5 48.137582
6 48.026327
7 48.010748
8 46.711472
9 46.693187
10 46.078836
11 45.987991
12 45.759778
13 45.341636
14 44.918598
15 44.837295
16 44.599955
17 43.838950
18 43.468352
19 43.414470
20 43.388313
21 43.337545
22 43.306686
23 43.197816
24 43.181242
25 42.972771
26 42.855260
27 42.524947
28 42.495708
29 42.363843
30 42.245862
31 42.101870
32 42.009324
33 41.695638
34 41.692827
35 41.640800
36 41.525330
37 41.507260
38 41.396398
39 41.260759
40 41.163700
41 40.918938
42 40.743560
43 40.696650
44 40.595942
45 40.565923
46 40.479679
47 40.278390
48 40.226464
49 40.173956
50 40.100799
51 40.002812
52 39.918805
53 39.885829
54 39.855191
55 39.834316
56 39.815315
57 39.794970
58 39.774784
59 39.621802
60 39.577556
61 39.571813
62 39.490040
63 39.470900
64 39.419429
65 39.409577
66 39.371198
67 39.362876
68 39.361052
69 39.329113
70 39.323097
71 39.292259
72 39.268183
73 39.224033
74 39.177737
75 39.174289
76 39.168678
77 39.156738
78 39.150446
79 39.146072
80 39.127050
81 39.081374
82 39.002050
83 38.989121
84 38.937851
85 38.921201
86 38.885325
87 38.841670
88 38.765159
89 38.734930
90 38.710654
91 38.698702
92 38.694927
93 38.637992
94 38.636878
95 38.624828
96 38.571177
97 38.553169
98 38.528656
99 38.507112
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #20 of 46
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #20 of 46
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.061 0.024 0.641 +16.19 3.62 0 2 48.01/ 48.14
2 2 0.194 0.530 0.138 +15.89 3.84 14 2 50.14/ 50.63
3 8 0.226 0.563 0.161 +13.91 3.49 15 2 46.71/ 46.71
#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 $$
1 16.193903 2
2 15.892909 2
3 13.907926 2
$$
SET #5 of 12 TRIAL #21 of 46
----------------------------
Search Euler = 128.0 39.0 328.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6827
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8422 (9.64)
Highest Score (Z-score): 53.0037 (4.17)
Lowest Score (Z-score): -29.0938 (-4.35)
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 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 0.948 0.132 0.894 53.4683 4.22
2 0.948 0.130 0.895 52.9792 4.17
3 0.603 0.077 0.807 50.8096 3.94
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.468259
2 52.979189
3 50.809561
4 48.618519
5 47.783293
6 47.713755
7 47.343057
8 45.382355
9 45.253255
10 44.915391
11 44.709360
12 44.130523
13 43.957395
14 43.887283
15 43.614933
16 43.462880
17 43.364377
18 43.323736
19 43.151166
20 43.115503
21 42.897960
22 42.820959
23 42.585827
24 42.519312
25 42.486268
26 42.360817
27 42.260620
28 42.239910
29 42.147747
30 42.031855
31 42.004931
32 41.987061
33 41.983304
34 41.972528
35 41.928379
36 41.922728
37 41.890699
38 41.785845
39 41.765974
40 41.657941
41 41.575539
42 41.443568
43 41.376259
44 41.294356
45 41.237521
46 41.161266
47 41.152591
48 41.123889
49 41.094621
50 40.987285
51 40.906761
52 40.869564
53 40.748675
54 40.611459
55 40.575621
56 40.536528
57 40.504522
58 40.374476
59 40.313352
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #21 of 46
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #21 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.948 0.130 0.895 +18.70 4.17 0 2 52.98/ 53.47
2 3 0.603 0.077 0.807 +18.58 3.94 7 1 50.81/ 50.81
3 4 0.514 0.301 0.402 +15.05 3.71 16 1 48.62/ 48.62
#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 $$
1 18.704708 2
2 18.579211 1
3 15.052831 1
$$
SET #5 of 12 TRIAL #22 of 46
----------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3606
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4236 (10.21)
Highest Score (Z-score): 62.8147 (4.84)
Lowest Score (Z-score): -23.8213 (-3.65)
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 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 0.463 0.509 0.008 63.0901 4.86
2 0.461 0.509 0.008 62.9477 4.85
3 0.464 0.057 0.035 55.4916 4.12
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.090087
2 62.947705
3 55.491632
4 53.848745
5 53.188905
6 52.959925
7 51.228766
8 51.152258
9 50.996087
10 50.806112
11 50.701417
12 50.179172
13 50.170632
14 50.168998
15 49.178440
16 49.119426
17 48.501502
18 48.008122
19 47.926084
20 47.747928
21 47.515539
22 47.389411
23 47.277184
24 47.250452
25 47.238690
26 47.086158
27 47.033561
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #22 of 46
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #22 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.463 0.509 0.008 +20.47 4.86 0 2 63.09/ 63.09
2 3 0.464 0.057 0.035 +16.73 4.12 10 2 55.49/ 55.49
3 6 0.993 0.119 0.117 +13.02 3.87 10 2 52.96/ 53.19
#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 $$
1 20.474909 2
2 16.728269 2
3 13.017925 2
$$
SET #5 of 12 TRIAL #23 of 46
----------------------------
Search Euler = 118.4 114.8 359.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2935
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3103 (9.71)
Highest Score (Z-score): 57.0333 (4.61)
Lowest Score (Z-score): -28.908 (-4.25)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.164 0.812 0.854 57.6112 4.67
2 0.162 0.810 0.853 57.4229 4.65
3 0.643 0.366 0.175 53.5283 4.25
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.611230
2 57.422945
3 53.528346
4 53.526712
5 53.444159
6 50.774977
7 50.242324
8 49.581100
9 49.268682
10 47.881581
11 47.020717
12 47.008694
13 46.999253
14 46.953846
15 46.921011
16 46.752246
17 45.655012
18 45.596748
19 45.229085
20 44.135884
21 43.344852
22 43.271948
23 43.089579
24 42.952700
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #23 of 46
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #23 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.643 0.366 0.175 +21.39 4.25 0 2 53.53/ 53.53
2 1 0.164 0.812 0.854 +20.92 4.67 12 2 57.61/ 57.61
3 4 0.674 0.814 0.187 +20.01 4.25 9 1 53.53/ 53.53
#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 $$
1 21.385167 2
2 20.915367 2
3 20.008516 1
$$
SET #5 of 12 TRIAL #24 of 46
----------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5492
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.3273 (10.03)
Highest Score (Z-score): 58.7449 (4.83)
Lowest Score (Z-score): -30.4521 (-4.07)
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 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 0.265 0.500 0.993 60.0159 4.95
2 0.997 0.349 0.228 52.7627 4.23
3 0.938 0.700 0.540 50.8318 4.04
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.015861
2 52.762732
3 50.831754
4 49.828865
5 49.593250
6 49.443122
7 49.384060
8 49.215518
9 47.515265
10 47.383637
11 47.118100
12 46.879749
13 46.795295
14 46.431270
15 46.384310
16 44.435847
17 44.396622
18 44.142333
19 44.045404
20 43.870208
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #24 of 46
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #24 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.265 0.500 0.993 +25.89 4.95 0 1 60.02/ 60.02
2 2 0.997 0.349 0.228 +16.33 4.23 9 1 52.76/ 52.76
3 4 0.935 0.697 0.538 +14.24 3.94 16 2 49.83/ 50.83
#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 $$
1 25.891806 1
2 16.331880 1
3 14.239282 2
$$
SET #5 of 12 TRIAL #25 of 46
----------------------------
Search Euler = 41.3 136.6 140.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9959
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.642 (9.93)
Highest Score (Z-score): 55.6354 (4.53)
Lowest Score (Z-score): -29.0579 (-4.00)
Finding symmetry equivalents...
Done
702 unique interpolated peaks in FTF
Storing points...
Done
702 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.324 0.507 0.008 56.3954 4.61
2 0.322 0.505 0.007 56.2756 4.60
3 0.151 0.042 0.638 54.8438 4.45
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.395399
2 56.275620
3 54.843765
4 50.218732
5 50.034316
6 48.241080
7 47.329147
8 47.124961
9 46.958560
10 46.439474
11 45.855809
12 45.746952
13 45.673205
14 45.488188
15 45.171556
16 45.063114
17 44.562674
18 43.465700
19 43.422162
20 43.297143
21 43.223442
22 43.177055
23 42.941251
24 41.609298
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #25 of 46
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #25 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.324 0.507 0.008 +24.18 4.61 0 2 56.40/ 56.40
2 3 0.151 0.042 0.638 +21.49 4.45 11 1 54.84/ 54.84
3 5 0.626 0.294 0.939 +15.94 3.97 9 2 50.03/ 50.22
#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 $$
1 24.178396 2
2 21.485322 1
3 15.936183 2
$$
SET #5 of 12 TRIAL #26 of 46
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.2009
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7142 (9.99)
Highest Score (Z-score): 52.886 (4.22)
Lowest Score (Z-score): -26.5142 (-3.73)
Finding symmetry equivalents...
Done
733 unique interpolated peaks in FTF
Storing points...
Done
733 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.025 0.983 0.957 53.4429 4.28
2 0.023 0.981 0.956 53.2847 4.26
3 0.722 0.870 0.061 52.3786 4.17
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.442859
2 53.284701
3 52.378596
4 49.629194
5 49.561167
6 49.535780
7 48.281180
8 48.187579
9 46.426782
10 45.988441
11 45.945663
12 45.566574
13 45.434436
14 44.642985
15 44.625716
16 44.466010
17 43.864004
18 43.856086
19 43.658593
20 43.573101
21 43.490835
22 43.397555
23 43.240115
24 43.202222
25 42.640724
26 42.513974
27 42.509996
28 42.237301
29 41.928759
30 41.855954
31 41.830139
32 41.780238
33 41.685748
34 41.511962
35 41.475106
36 41.287553
37 41.139313
38 40.974626
39 40.711467
40 40.621496
41 40.603162
42 40.602387
43 40.575251
44 40.396110
45 40.370870
46 40.343978
47 40.309133
48 40.251704
49 40.218824
50 40.014841
51 39.991410
52 39.913476
53 39.768446
54 39.658817
55 39.598220
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #26 of 46
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #26 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.722 0.870 0.061 +18.30 4.17 0 1 52.38/ 52.38
2 6 0.916 0.638 0.785 +16.20 3.89 10 1 49.54/ 49.54
3 9 0.714 0.462 0.003 +12.42 3.58 8 1 46.43/ 46.43
#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 $$
1 18.300366 1
2 16.197044 1
3 12.424785 1
$$
SET #5 of 12 TRIAL #27 of 46
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.633
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1979 (9.61)
Highest Score (Z-score): 51.2171 (4.06)
Lowest Score (Z-score): -30.8068 (-4.48)
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 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 0.762 0.309 0.971 51.5414 4.10
2 0.763 0.313 0.974 51.2660 4.07
3 0.895 0.143 0.058 51.1245 4.05
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.541447
2 51.266035
3 51.124486
4 50.551462
5 50.538737
6 48.756577
7 48.715661
8 48.555610
9 48.471011
10 48.152635
11 48.006566
12 47.618258
13 47.298301
14 47.050231
15 46.862940
16 46.846808
17 46.494232
18 46.058551
19 45.936117
20 45.771188
21 45.712176
22 45.128935
23 44.987742
24 43.986880
25 43.961865
26 43.792242
27 43.764048
28 43.525570
29 43.271884
30 43.244049
31 43.128657
32 42.840942
33 42.812602
34 42.717814
35 42.681626
36 42.367203
37 42.335841
38 42.073393
39 41.823830
40 41.528208
41 41.422953
42 41.064519
43 41.015793
44 40.855257
45 40.851838
46 40.839868
47 40.759980
48 40.729642
49 40.674604
50 40.606668
51 40.595125
52 40.507589
53 40.484613
54 40.285826
55 40.263723
56 40.238533
57 40.186503
58 40.178164
59 40.080731
60 40.028487
61 39.923708
62 39.912072
63 39.815966
64 39.784596
65 39.706808
66 39.702671
67 39.689667
68 39.649336
69 39.441997
70 39.359679
71 39.344145
72 39.332483
73 39.232798
74 39.203039
75 39.189377
76 39.188026
77 39.173976
78 39.128234
79 38.965859
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #27 of 46
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #27 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.895 0.143 0.058 +17.03 4.05 0 1 51.12/ 51.12
2 1 0.762 0.309 0.971 +16.40 4.10 6 2 51.54/ 51.54
3 7 0.468 0.821 0.945 +14.46 3.80 8 1 48.72/ 48.72
#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 $$
1 17.028824 1
2 16.398845 2
3 14.457146 1
$$
SET #5 of 12 TRIAL #28 of 46
----------------------------
Search Euler = 303.3 107.8 16.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.687
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.22989 (10.03)
Highest Score (Z-score): 55.3141 (4.60)
Lowest Score (Z-score): -36.2806 (-4.54)
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 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 0.274 0.520 0.011 56.1235 4.68
2 0.079 0.091 0.648 53.5888 4.42
3 0.073 0.084 0.645 53.5391 4.42
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.123503
2 53.588803
3 53.539134
4 53.273602
5 50.342044
6 49.247899
7 48.973622
8 48.658370
9 48.333190
10 48.311022
11 48.269606
12 47.120725
13 46.526311
14 45.040272
15 44.939812
16 44.350958
17 44.200879
18 44.199043
19 44.173891
20 43.648691
21 43.305492
22 43.001418
23 42.748723
24 42.631709
25 42.513836
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #28 of 46
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #28 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.073 0.084 0.645 +22.07 4.42 0 3 53.54/ 53.59
2 1 0.274 0.520 0.011 +21.70 4.68 11 1 56.12/ 56.12
3 4 0.771 0.506 0.990 +19.16 4.39 14 1 53.27/ 53.27
#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 $$
1 22.067180 3
2 21.696676 1
3 19.164084 1
$$
SET #5 of 12 TRIAL #29 of 46
----------------------------
Search Euler = 247.5 55.6 192.6, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9154
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6911 (9.61)
Highest Score (Z-score): 55.7984 (4.59)
Lowest Score (Z-score): -36.0436 (-4.97)
Finding symmetry equivalents...
Done
803 unique interpolated peaks in FTF
Storing points...
Done
803 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.219 0.999 0.043 56.6236 4.68
2 0.223 0.003 0.046 55.9546 4.61
3 0.438 0.481 0.112 49.2426 3.91
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.623562
2 55.954646
3 49.242565
4 47.774159
5 47.346248
6 46.759035
7 46.676968
8 46.591622
9 45.808782
10 45.747687
11 45.623653
12 45.329217
13 44.532656
14 43.724266
15 43.471357
16 43.223399
17 43.175400
18 43.135163
19 42.933930
20 42.879951
21 42.825609
22 42.818424
23 42.807880
24 42.763385
25 42.604345
26 42.223278
27 42.058402
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #29 of 46
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #29 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.438 0.481 0.112 +19.89 3.91 0 2 49.24/ 49.24
2 1 0.219 0.999 0.043 +17.02 4.68 8 2 56.62/ 56.62
3 6 0.494 0.662 0.078 +14.64 3.65 4 2 46.76/ 46.76
#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 $$
1 19.886944 2
2 17.018257 2
3 14.638169 2
$$
SET #5 of 12 TRIAL #30 of 46
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5727
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9509 (9.60)
Highest Score (Z-score): 51.6593 (4.13)
Lowest Score (Z-score): -28.8129 (-4.24)
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 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 0.761 0.299 0.248 52.6140 4.23
2 0.760 0.298 0.248 52.5205 4.22
3 0.227 0.869 0.005 49.9196 3.95
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.614048
2 52.520523
3 49.919647
4 49.354929
5 49.211138
6 49.009082
7 48.928777
8 48.406403
9 47.400238
10 46.925138
11 46.617619
12 46.421265
13 46.313504
14 46.008969
15 45.481846
16 45.330030
17 45.136321
18 44.908419
19 44.588280
20 44.143312
21 44.065525
22 44.063077
23 43.963440
24 43.864371
25 43.477253
26 43.235725
27 42.987837
28 42.652075
29 42.627057
30 42.521820
31 42.484691
32 42.349475
33 42.021604
34 41.900496
35 41.829416
36 41.581872
37 41.353289
38 41.086099
39 40.643718
40 40.431597
41 40.367033
42 40.114281
43 40.058984
44 39.977628
45 39.935909
46 39.838889
47 39.781128
48 39.770607
49 39.749292
50 39.717921
51 39.599393
52 39.595365
53 39.538921
54 39.493226
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #30 of 46
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #30 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.761 0.299 0.248 +16.01 4.23 0 2 52.61/ 52.61
2 21 0.425 0.445 0.106 +13.46 3.34 10 2 44.07/ 44.07
3 6 0.774 0.020 0.955 +12.96 3.86 9 2 49.01/ 49.01
#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 $$
1 16.005641 2
2 13.460712 2
3 12.960898 2
$$
SET #5 of 12 TRIAL #31 of 46
----------------------------
Search Euler = 230.3 89.2 155.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.2632
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.23573 (9.92)
Highest Score (Z-score): 53.6709 (4.48)
Lowest Score (Z-score): -30.5613 (-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 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 0.459 0.488 0.095 54.3597 4.55
2 0.583 0.017 0.997 54.1651 4.53
3 0.579 0.015 0.995 53.7400 4.49
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.359741
2 54.165149
3 53.740035
4 51.816416
5 48.498967
6 47.289926
7 47.200799
8 45.511867
9 45.408407
10 44.458274
11 44.443070
12 44.078323
13 42.739239
14 42.494243
15 42.486451
16 42.296047
17 42.036756
18 41.926851
19 41.903141
20 41.780905
21 41.752947
22 41.734844
23 41.630170
24 41.291821
25 41.270207
26 41.129674
27 40.881542
28 40.847627
29 40.777525
30 40.567462
31 40.511415
32 40.455135
33 40.423165
34 40.396029
35 40.380044
36 40.369234
37 40.242023
38 40.031119
39 40.011350
40 39.829745
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #31 of 46
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #31 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.579 0.015 0.995 +20.06 4.49 0 2 53.74/ 54.17
2 1 0.459 0.488 0.095 +17.85 4.55 11 1 54.36/ 54.36
3 4 0.597 0.721 0.015 +16.48 4.29 6 1 51.82/ 51.82
#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 $$
1 20.062758 2
2 17.850102 1
3 16.483742 1
$$
SET #5 of 12 TRIAL #32 of 46
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2697
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4913 (10.31)
Highest Score (Z-score): 54.9905 (4.32)
Lowest Score (Z-score): -28.0961 (-3.74)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.457 0.507 0.005 55.2245 4.34
2 0.463 0.492 0.990 52.2594 4.05
3 0.981 0.114 0.115 52.1333 4.04
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.224490
2 52.259445
3 52.133271
4 52.028726
5 51.562639
6 50.738625
7 50.611065
8 49.110692
9 48.856225
10 48.336311
11 48.179807
12 48.072682
13 47.586072
14 46.932590
15 46.902460
16 46.902345
17 45.591501
18 45.552467
19 45.453820
20 45.248008
21 45.039907
22 44.867627
23 43.983676
24 43.715584
25 43.700360
26 43.601711
27 43.508494
28 43.491499
29 43.485220
30 43.432859
31 43.325525
32 43.250338
33 43.180246
34 43.146655
35 42.749236
36 42.669969
37 42.651992
38 42.639733
39 42.579089
40 42.487542
41 42.298511
42 42.008180
43 41.739497
44 41.492702
45 41.447137
46 41.218615
47 41.217481
48 41.069927
49 40.961493
50 40.869031
51 40.778328
52 40.768245
53 40.762412
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #32 of 46
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #32 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.406 0.862 0.865 +15.08 4.03 0 3 52.03/ 52.03
2 3 0.981 0.114 0.115 +13.48 4.04 11 1 52.13/ 52.13
3 6 0.710 0.072 0.634 +13.33 3.90 9 2 50.74/ 50.74
#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 $$
1 15.077607 3
2 13.479600 1
3 13.330433 2
$$
SET #5 of 12 TRIAL #33 of 46
----------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9149
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9256 (10.02)
Highest Score (Z-score): 60.5153 (4.75)
Lowest Score (Z-score): -29.654 (-4.25)
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 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 0.465 0.507 0.996 60.9294 4.79
2 0.115 0.308 0.857 58.8597 4.58
3 0.056 0.751 0.924 52.6755 3.97
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.929436
2 58.859664
3 52.675539
4 49.988162
5 49.789354
6 49.518589
7 49.389615
8 49.168421
9 47.930732
10 47.819396
11 47.289148
12 47.262466
13 47.181826
14 46.867520
15 46.846236
16 46.829952
17 46.711064
18 46.446991
19 46.276338
20 46.232350
21 46.092184
22 46.022298
23 46.017223
24 45.977899
25 45.948873
26 45.845813
27 45.815504
28 45.769316
29 45.757345
30 45.665335
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #33 of 46
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #33 of 46
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.465 0.507 0.996 +19.81 4.79 0 1 60.93/ 60.93
2 2 0.115 0.308 0.857 +16.14 4.58 7 1 58.86/ 58.86
3 3 0.056 0.751 0.924 +13.02 3.97 11 2 52.68/ 52.68
#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 $$
1 19.807674 1
2 16.140414 1
3 13.016274 2
$$
SET #5 of 12 TRIAL #34 of 46
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2986
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.15696 (10.26)
Highest Score (Z-score): 58.6776 (4.83)
Lowest Score (Z-score): -41.7784 (-4.96)
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 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 0.526 0.038 0.001 59.8349 4.94
2 0.573 0.520 0.994 56.3681 4.60
3 0.568 0.838 0.988 49.3878 3.92
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.834887
2 56.368080
3 49.387831
4 48.468831
5 46.974104
6 46.957764
7 46.428731
8 46.236167
9 45.165796
10 45.140182
11 44.645889
12 44.289167
13 44.191034
14 44.128068
15 43.844529
16 43.705388
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #34 of 46
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #34 of 46
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.573 0.520 0.994 +23.02 4.60 0 1 56.37/ 56.37
2 1 0.526 0.038 0.001 +19.91 4.94 10 1 59.83/ 59.83
3 5 0.984 0.172 0.162 +10.78 3.69 11 2 46.97/ 46.97
#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 $$
1 23.016709 1
2 19.906541 1
3 10.784434 2
$$
SET #5 of 12 TRIAL #35 of 46
----------------------------
Search Euler = 48.3 48.8 209.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3857
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.073 (9.86)
Highest Score (Z-score): 54.8137 (4.54)
Lowest Score (Z-score): -31.8856 (-4.25)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.661 0.963 0.470 55.5779 4.61
2 0.658 0.960 0.469 54.9759 4.55
3 0.419 0.527 0.997 50.3504 4.08
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.577916
2 54.975860
3 50.350377
4 50.077022
5 49.379255
6 49.337044
7 47.504108
8 47.362587
9 46.935991
10 46.699144
11 46.673451
12 45.676057
13 45.661511
14 45.606808
15 45.452798
16 45.054205
17 45.016535
18 44.760795
19 44.619007
20 44.350600
21 44.289870
22 43.822170
23 42.837956
24 42.718193
25 42.520256
26 42.426865
27 42.219296
28 41.972591
29 41.669001
30 41.476426
31 41.393239
32 41.383713
33 41.360210
34 41.275977
35 41.179559
36 40.977711
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #35 of 46
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #35 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.658 0.960 0.469 +23.47 4.55 0 2 54.98/ 55.58
2 4 0.418 0.524 0.996 +17.82 4.06 13 2 50.08/ 50.35
3 8 0.083 0.521 0.497 +16.77 3.78 10 2 47.36/ 47.50
#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 $$
1 23.465495 2
2 17.820241 2
3 16.774755 2
$$
SET #5 of 12 TRIAL #36 of 46
----------------------------
Search Euler = 229.6 65.2 198.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.3613
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.72127 (9.96)
Highest Score (Z-score): 45.2939 (3.67)
Lowest Score (Z-score): -29.3791 (-3.83)
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 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 0.533 0.743 0.937 45.6487 3.71
2 0.932 0.863 0.368 44.8678 3.63
3 0.024 0.193 0.203 43.7897 3.52
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.648698
2 44.867842
3 43.789670
4 43.697607
5 43.615631
6 43.553442
7 43.482385
8 43.307271
9 43.190497
10 43.162344
11 42.574452
12 42.533866
13 42.433931
14 42.340352
15 42.255703
16 42.137473
17 42.120375
18 41.765984
19 41.612794
20 41.456747
21 41.421963
22 41.252616
23 41.202819
24 41.038744
25 40.996785
26 40.972016
27 40.886287
28 40.855858
29 40.783313
30 39.921882
31 39.709145
32 39.099727
33 39.048249
34 38.985279
35 38.740560
36 38.704876
37 38.541284
38 38.520852
39 38.499870
40 38.491270
41 38.443740
42 38.306461
43 38.289956
44 38.009541
45 37.953465
46 37.874539
47 37.842249
48 37.799742
49 37.791824
50 37.662968
51 37.661781
52 37.542169
53 37.496748
54 37.481852
55 37.451971
56 37.376632
57 37.286502
58 37.245398
59 37.136432
60 37.086329
61 37.033775
62 36.809479
63 36.768561
64 36.478574
65 36.405442
66 36.270382
67 36.056682
68 35.910682
69 35.875012
70 35.850467
71 35.822174
72 35.764147
73 35.754202
74 35.700793
75 35.669050
76 35.610255
77 35.594046
78 35.526576
79 35.471380
80 35.399697
81 35.398978
82 35.388447
83 35.383048
84 35.368630
85 35.340859
86 35.273371
87 35.271094
88 35.232262
89 35.150255
90 35.114689
91 35.109337
92 35.085184
93 35.060063
94 34.991711
95 34.990717
96 34.956252
97 34.927820
98 34.912831
99 34.908187
100 34.890645
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #36 of 46
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #36 of 46
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.932 0.863 0.368 +12.55 3.63 0 1 44.87/ 44.87
2 1 0.533 0.743 0.937 +11.61 3.71 13 1 45.65/ 45.65
3 21 0.104 0.213 0.572 +11.27 3.28 7 2 41.42/ 41.42
#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 $$
1 12.550705 1
2 11.611390 1
3 11.269603 2
$$
SET #5 of 12 TRIAL #37 of 46
----------------------------
Search Euler = 213.3 141.6 134.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3336
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.13272 (9.97)
Highest Score (Z-score): 48.4411 (4.04)
Lowest Score (Z-score): -34.3832 (-4.26)
Finding symmetry equivalents...
Done
690 unique interpolated peaks in FTF
Storing points...
Done
690 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.064 0.678 0.553 48.5511 4.05
2 0.433 0.930 0.093 47.7172 3.97
3 0.274 0.521 0.124 45.9697 3.79
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.551082
2 47.717198
3 45.969702
4 45.736903
5 45.159214
6 44.104450
7 43.222260
8 42.503238
9 42.441237
10 42.357788
11 42.313024
12 41.760928
13 41.691227
14 41.580173
15 41.485216
16 40.714979
17 40.518246
18 40.421007
19 40.221060
20 40.069358
21 40.046114
22 39.868837
23 39.799647
24 39.746908
25 39.435149
26 39.355904
27 39.105014
28 39.069762
29 38.955524
30 38.870446
31 38.740560
32 38.387121
33 38.273254
34 38.163079
35 38.100692
36 38.100095
37 38.011830
38 37.853003
39 37.813622
40 37.674782
41 37.639608
42 37.582427
43 37.320733
44 37.319328
45 37.242869
46 37.141746
47 37.134998
48 36.899717
49 36.887431
50 36.839316
51 36.789159
52 36.654814
53 36.593741
54 36.582841
55 36.579207
56 36.522114
57 36.514288
58 36.488314
59 36.323108
60 36.267114
61 36.203130
62 36.118329
63 36.069057
64 36.026782
65 35.910813
66 35.900747
67 35.872818
68 35.834942
69 35.759952
70 35.724526
71 35.633017
72 35.603561
73 35.570243
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #37 of 46
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #37 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.064 0.678 0.553 +12.98 4.05 0 1 48.55/ 48.55
2 2 0.433 0.930 0.093 +12.67 3.97 14 2 47.72/ 47.72
3 14 0.599 0.709 0.974 +9.94 3.35 15 2 41.58/ 41.76
#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 $$
1 12.975129 1
2 12.668153 2
3 9.939647 2
$$
SET #5 of 12 TRIAL #38 of 46
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5532
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.4964 (10.24)
Highest Score (Z-score): 49.0278 (3.96)
Lowest Score (Z-score): -33.6445 (-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 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 0.295 0.539 0.934 49.6955 4.02
2 0.529 0.035 0.976 49.5157 4.01
3 0.534 0.039 0.981 49.4155 4.00
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.695537
2 49.515671
3 49.415453
4 49.387495
5 49.366155
6 48.615597
7 48.303065
8 48.250196
9 47.808287
10 46.907897
11 45.349761
12 45.122093
13 44.823550
14 44.502367
15 43.944913
16 43.738352
17 43.687364
18 43.672763
19 43.531325
20 43.054563
21 42.047465
22 41.739541
23 41.526275
24 41.269000
25 41.098717
26 40.926572
27 40.893583
28 40.772835
29 40.563004
30 40.345072
31 40.147731
32 40.046540
33 39.975277
34 39.933856
35 39.928359
36 39.752927
37 39.606380
38 39.577147
39 39.476458
40 39.056833
41 39.048148
42 39.032198
43 38.804813
44 38.627718
45 38.578039
46 38.557233
47 38.329572
48 38.308893
49 38.274447
50 38.163461
51 38.011149
52 38.010586
53 37.996525
54 37.980417
55 37.694152
56 37.688789
57 37.567960
58 37.495988
59 37.472461
60 37.406610
61 37.362615
62 37.361822
63 37.349037
64 37.320416
65 37.289916
66 37.163522
67 37.097702
68 37.084624
69 37.058707
70 37.037666
71 37.013137
72 36.955323
73 36.949976
74 36.886310
75 36.837798
76 36.832296
77 36.781363
78 36.755990
79 36.678394
80 36.624647
81 36.604247
82 36.566320
83 36.512342
84 36.383450
85 36.383249
86 36.371200
87 36.310593
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #38 of 46
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #38 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.297 0.542 0.935 +16.95 3.99 0 4 49.39/ 49.70
2 8 0.581 0.530 0.985 +14.29 3.88 6 3 48.25/ 48.62
3 9 0.053 0.870 0.873 +13.46 3.84 11 1 47.81/ 47.81
#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 $$
1 16.946220 4
2 14.293643 3
3 13.462485 1
$$
SET #5 of 12 TRIAL #39 of 46
----------------------------
Search Euler = 211.3 146.8 121.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.2574
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.0613 (9.90)
Highest Score (Z-score): 50.5324 (4.19)
Lowest Score (Z-score): -31.1855 (-4.07)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.599 0.675 0.941 51.7123 4.31
2 0.600 0.678 0.942 51.6558 4.30
3 0.936 0.484 0.010 51.1857 4.26
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.712341
2 51.655770
3 51.185741
4 47.051579
5 46.820706
6 46.627226
7 46.572121
8 46.558967
9 46.449198
10 46.414397
11 46.198606
12 45.226966
13 44.848604
14 44.574551
15 44.155367
16 44.150160
17 43.678512
18 43.442279
19 43.090383
20 42.875984
21 42.823773
22 42.557538
23 42.333594
24 42.333106
25 42.141753
26 42.067361
27 41.995134
28 41.872218
29 41.826299
30 41.819761
31 41.784635
32 41.757431
33 41.722595
34 41.378156
35 41.356766
36 41.240042
37 40.915397
38 40.791508
39 40.773149
40 40.528433
41 40.433967
42 40.239147
43 40.053233
44 40.024285
45 39.858754
46 39.721750
47 39.632458
48 39.483651
49 39.451256
50 39.382839
51 39.366479
52 39.005499
53 38.933723
54 38.927273
55 38.750035
56 38.690787
57 38.326882
58 38.189886
59 38.109566
60 38.083243
61 37.933888
62 37.876437
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #39 of 46
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #39 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.599 0.675 0.941 +17.48 4.31 0 2 51.71/ 51.71
2 5 0.588 0.344 0.192 +14.48 3.82 11 2 46.82/ 46.82
3 14 0.893 0.149 0.591 +13.53 3.59 14 1 44.57/ 44.57
#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 $$
1 17.483550 2
2 14.475909 2
3 13.533943 1
$$
SET #5 of 12 TRIAL #40 of 46
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0705
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.86253 (10.10)
Highest Score (Z-score): 52.6449 (4.44)
Lowest Score (Z-score): -29.7638 (-3.73)
Finding symmetry equivalents...
Done
713 unique interpolated peaks in FTF
Storing points...
Done
713 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.321 0.517 0.016 53.3130 4.50
2 0.146 0.049 0.645 49.0158 4.08
3 0.769 0.829 0.842 48.5395 4.03
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.313020
2 49.015783
3 48.539505
4 48.452347
5 48.447655
6 48.169995
7 46.539286
8 46.364957
9 44.794578
10 44.680422
11 43.964459
12 43.624705
13 42.634108
14 41.539402
15 41.467394
16 41.412257
17 41.081638
18 41.062157
19 40.921917
20 40.902166
21 40.775685
22 40.747170
23 40.674885
24 40.641543
25 40.616200
26 40.548620
27 40.305318
28 39.991789
29 39.979300
30 39.700993
31 39.684227
32 39.584045
33 39.547769
34 39.464074
35 39.068495
36 39.003263
37 38.695150
38 38.631988
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #40 of 46
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #40 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.321 0.517 0.016 +18.64 4.50 0 1 53.31/ 53.31
2 3 0.769 0.829 0.842 +15.38 4.03 11 3 48.54/ 48.54
3 2 0.146 0.049 0.645 +12.98 4.08 11 1 49.02/ 49.02
#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 $$
1 18.640262 1
2 15.377766 3
3 12.976854 1
$$
SET #5 of 12 TRIAL #41 of 46
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3555
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8875 (9.65)
Highest Score (Z-score): 52.8991 (4.25)
Lowest Score (Z-score): -23.6552 (-3.68)
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 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 0.692 0.870 0.063 53.3656 4.30
2 0.691 0.868 0.062 53.2128 4.28
3 0.183 0.890 0.718 50.2623 3.98
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.365624
2 53.212826
3 50.262319
4 48.850568
5 48.849504
6 48.682816
7 48.426998
8 48.316032
9 48.298840
10 48.204606
11 47.583720
12 46.744122
13 46.414877
14 45.863185
15 45.828308
16 45.448864
17 45.234321
18 44.997673
19 44.955104
20 44.799637
21 44.422990
22 44.264381
23 44.089830
24 44.071780
25 43.930988
26 43.862428
27 43.820144
28 43.732103
29 43.715573
30 43.668809
31 43.629398
32 43.503324
33 43.490572
34 43.490276
35 43.058278
36 43.034504
37 42.827286
38 42.743089
39 42.740152
40 42.706151
41 42.414639
42 42.397240
43 42.134794
44 42.071534
45 41.299287
46 41.204433
47 41.128084
48 41.106480
49 41.075690
50 41.064588
51 40.979988
52 40.798027
53 40.493139
54 40.427985
55 40.423824
56 40.410123
57 40.339553
58 40.199387
59 40.163794
60 40.148726
61 39.955011
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #41 of 46
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #41 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.692 0.870 0.063 +17.70 4.30 0 2 53.37/ 53.37
2 9 0.709 0.649 0.048 +16.22 3.77 5 2 48.30/ 48.30
3 3 0.183 0.890 0.718 +12.13 3.98 14 2 50.26/ 50.26
#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 $$
1 17.695010 2
2 16.216000 2
3 12.130568 2
$$
SET #5 of 12 TRIAL #42 of 46
----------------------------
Search Euler = 39.9 138.4 145.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7969
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.9725 (9.86)
Highest Score (Z-score): 47.5986 (4.12)
Lowest Score (Z-score): -37.9763 (-4.56)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.338 0.496 0.999 47.8251 4.14
2 0.337 0.495 0.997 47.7929 4.14
3 0.127 0.013 0.622 47.2810 4.09
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.825080
2 47.792945
3 47.280976
4 46.513123
5 46.361108
6 45.576804
7 45.573398
8 45.247836
9 44.218808
10 43.775361
11 43.680008
12 43.521323
13 41.882164
14 41.795473
15 41.600439
16 41.441814
17 40.923902
18 40.865040
19 40.782888
20 39.927837
21 39.923545
22 39.765861
23 39.392737
24 38.839963
25 38.669216
26 38.598052
27 38.461282
28 38.265057
29 38.223439
30 38.145189
31 38.129637
32 37.950155
33 37.929840
34 37.894409
35 37.761739
36 37.650076
37 37.548616
38 37.389379
39 37.209043
40 37.159682
41 37.116023
42 36.790022
43 36.733308
44 36.732518
45 36.508953
46 36.496649
47 36.365758
48 36.298212
49 36.296546
50 36.096523
51 36.093245
52 36.087700
53 35.958673
54 35.944180
55 35.936315
56 35.883585
57 35.804452
58 35.703181
59 35.654275
60 35.597047
61 35.399965
62 35.261341
63 35.122945
64 35.096526
65 34.963347
66 34.950900
67 34.916392
68 34.848702
69 34.844609
70 34.721770
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #42 of 46
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #42 of 46
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.338 0.496 0.999 +16.83 4.14 0 2 47.83/ 47.83
2 4 0.638 0.281 0.946 +15.47 4.01 9 1 46.51/ 46.51
3 3 0.127 0.013 0.622 +14.36 4.09 11 2 47.28/ 47.28
#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 $$
1 16.829462 2
2 15.472406 1
3 14.357105 2
$$
SET #5 of 12 TRIAL #43 of 46
----------------------------
Search Euler = 301.2 80.0 346.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.1426
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.10139 (10.19)
Highest Score (Z-score): 50.4541 (4.35)
Lowest Score (Z-score): -44.9529 (-5.01)
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 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 0.146 0.624 0.770 50.9938 4.40
2 0.146 0.623 0.771 50.8659 4.39
3 0.052 0.651 0.907 48.1335 4.12
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.993833
2 50.865880
3 48.133523
4 48.126196
5 46.996748
6 45.279127
7 45.089659
8 45.057605
9 44.975358
10 44.947226
11 44.845250
12 44.010062
13 43.975998
14 43.896297
15 43.718757
16 43.411318
17 43.381316
18 42.477506
19 42.387121
20 41.875334
21 41.757368
22 41.699975
23 41.549720
24 41.409216
25 41.277815
26 41.203474
27 41.043646
28 40.816814
29 40.670741
30 40.385109
31 40.355434
32 40.267923
33 40.256533
34 40.026045
35 39.895950
36 39.460299
37 39.254897
38 39.029760
39 38.038467
40 37.805329
41 37.697050
42 37.620389
43 37.596199
44 37.584680
45 37.459791
46 37.443155
47 37.372391
48 37.345200
49 37.091487
50 37.032391
51 36.989918
52 36.819120
53 36.682911
54 36.621575
55 36.552721
56 36.507217
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #43 of 46
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #43 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.146 0.624 0.770 +14.87 4.40 0 2 50.99/ 50.99
2 4 0.049 0.648 0.905 +14.22 4.12 4 3 48.13/ 48.13
3 5 0.204 0.894 0.043 +9.89 4.01 8 2 47.00/ 47.00
#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 $$
1 14.869524 2
2 14.217352 3
3 9.890547 2
$$
SET #5 of 12 TRIAL #44 of 46
----------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.8267
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.78638 (9.87)
Highest Score (Z-score): 46.816 (3.95)
Lowest Score (Z-score): -31.125 (-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 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 0.779 0.482 0.863 47.3078 4.00
2 0.472 0.293 0.042 46.8663 3.96
3 0.471 0.292 0.041 46.6653 3.94
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.307821
2 46.866328
3 46.665277
4 46.411352
5 43.924840
6 43.566730
7 43.416242
8 42.756690
9 42.407941
10 42.316653
11 42.306630
12 42.234916
13 42.169826
14 42.158099
15 41.869063
16 41.732196
17 41.505691
18 41.439429
19 41.296689
20 41.180235
21 41.136015
22 41.110509
23 41.109020
24 40.876724
25 40.754686
26 40.672576
27 40.071800
28 40.043830
29 39.910399
30 39.646786
31 39.472442
32 39.386771
33 39.246940
34 39.156102
35 39.104290
36 38.980364
37 38.966653
38 38.532496
39 38.012831
40 37.933582
41 37.842980
42 37.801170
43 37.700607
44 37.632250
45 37.512193
46 37.483187
47 37.407200
48 37.373213
49 37.312249
50 37.239931
51 37.216580
52 37.159934
53 36.566045
54 36.350408
55 36.104475
56 36.002290
57 35.902970
58 35.872064
59 35.788715
60 35.728485
61 35.663726
62 35.606028
63 35.591284
64 35.510946
65 35.426543
66 35.135707
67 35.044266
68 35.022723
69 34.971992
70 34.856725
71 34.810962
72 34.785122
73 34.761807
74 34.719298
75 34.694130
76 34.661536
77 34.639008
78 34.634109
79 34.576709
80 34.560025
81 34.536286
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #44 of 46
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #44 of 46
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.587 0.049 0.792 +11.19 3.91 0 1 46.41/ 46.41
2 3 0.471 0.292 0.041 +9.78 3.94 9 2 46.67/ 46.87
3 1 0.779 0.482 0.863 +8.97 4.00 8 1 47.31/ 47.31
#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 $$
1 11.189911 1
2 9.778973 2
3 8.973158 1
$$
SET #5 of 12 TRIAL #45 of 46
----------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.2796
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.85961 (9.90)
Highest Score (Z-score): 52.4667 (4.41)
Lowest Score (Z-score): -30.67 (-3.99)
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 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 0.716 0.867 0.055 52.5308 4.41
2 0.451 0.585 0.832 47.2060 3.87
3 0.701 0.479 0.999 46.3588 3.79
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.530812
2 47.206002
3 46.358795
4 46.287673
5 46.123555
6 46.028040
7 45.988493
8 45.932485
9 45.611516
10 45.454308
11 45.216984
12 45.149498
13 43.831970
14 43.792943
15 43.628586
16 43.182847
17 43.041385
18 42.955747
19 42.195286
20 42.036306
21 42.029495
22 42.028391
23 41.913339
24 41.756627
25 41.656826
26 41.651370
27 40.907964
28 40.888814
29 40.869961
30 40.821374
31 40.784331
32 40.661036
33 40.175101
34 40.164839
35 40.098322
36 40.094738
37 40.058422
38 39.840978
39 39.762863
40 39.733972
41 39.446452
42 39.426800
43 39.316977
44 39.211187
45 39.057620
46 39.013852
47 38.900256
48 38.683951
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #45 of 46
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #45 of 46
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.716 0.867 0.055 +19.37 4.41 0 1 52.53/ 52.53
2 6 0.707 0.479 0.003 +12.76 3.76 8 3 46.03/ 46.36
3 8 0.462 0.240 0.786 +11.44 3.75 12 1 45.93/ 45.93
#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 $$
1 19.371426 1
2 12.760879 3
3 11.440881 1
$$
SET #5 of 12 TRIAL #46 of 46
----------------------------
Search Euler = 238.2 139.5 148.6, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 16.7142
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.50289 (9.88)
Highest Score (Z-score): 49.7717 (4.18)
Lowest Score (Z-score): -32.1217 (-4.11)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.593 0.833 0.183 50.8295 4.29
2 0.335 0.251 0.987 48.3261 4.03
3 0.792 0.162 0.439 47.8233 3.98
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.829470
2 48.326055
3 47.823259
4 45.940275
5 45.446763
6 44.469258
7 44.118805
8 43.284185
9 43.274562
10 43.048677
11 42.836010
12 42.730745
13 42.522891
14 42.173214
15 42.108261
16 41.723659
17 41.589650
18 41.215415
19 41.039639
20 40.782445
21 40.575186
22 40.210196
23 40.183386
24 40.079053
25 39.630976
26 39.627374
27 39.481166
28 39.195443
29 39.100549
30 38.801451
31 38.715261
32 38.704585
33 38.650131
34 38.453469
35 38.399158
36 38.374845
37 38.296149
38 38.189099
39 38.030238
40 38.024149
41 37.999056
42 37.938141
43 37.834257
44 37.691085
45 37.664142
46 37.508295
47 37.426611
48 37.327577
49 37.207110
50 37.097974
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 12 TRIAL #46 of 46
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 12 TRIAL #46 of 46
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.593 0.833 0.183 +17.12 4.29 0 1 50.83/ 50.83
2 3 0.792 0.162 0.439 +16.34 3.98 8 1 47.82/ 47.82
3 2 0.335 0.251 0.987 +11.88 4.03 10 1 48.33/ 48.33
#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 $$
1 17.122680 1
2 16.339021 1
3 11.877351 1
$$
-----------------------------
TRANSLATION FUNCTION #6 OF 12
-----------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Set #6: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 51 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 67.2 72.5 184.1 autoMR
4 243.5 67.4 188.0 autoMR
5 237.1 63.9 195.9 autoMR
6 115.5 107.6 0.7 autoMR
7 135.5 47.6 324.3 autoMR
8 223.6 29.8 218.5 autoMR
9 244.7 62.5 192.7 autoMR
10 297.6 104.2 9.1 autoMR
11 313.0 47.9 323.5 autoMR
12 310.5 40.9 324.2 autoMR
13 55.8 70.8 196.0 autoMR
14 49.6 83.9 179.2 autoMR
15 236.1 68.5 190.8 autoMR
16 143.0 44.0 311.4 autoMR
17 59.2 92.9 168.0 autoMR
18 117.8 109.8 11.8 autoMR
19 294.1 99.9 3.3 autoMR
20 49.3 132.9 149.8 autoMR
21 36.2 25.1 227.6 autoMR
22 123.9 95.8 356.8 autoMR
23 247.5 55.6 192.6 autoMR
24 118.4 114.8 359.1 autoMR
25 242.2 80.3 186.8 autoMR
26 137.2 130.0 28.8 autoMR
27 74.5 71.6 181.7 autoMR
28 131.6 134.3 35.3 autoMR
29 251.0 66.3 185.2 autoMR
30 60.7 75.4 174.2 autoMR
31 131.7 126.3 21.3 autoMR
32 42.8 135.3 134.3 autoMR
33 124.8 98.1 350.4 autoMR
34 231.3 58.8 200.0 autoMR
35 46.2 44.1 214.8 autoMR
36 36.8 34.8 227.6 autoMR
37 53.5 70.3 178.3 autoMR
38 68.5 99.8 169.0 autoMR
39 224.4 36.7 215.5 autoMR
40 122.2 90.9 352.2 autoMR
41 137.1 127.0 35.0 autoMR
42 206.3 147.9 115.3 autoMR
43 236.4 53.8 204.4 autoMR
44 43.9 40.0 222.0 autoMR
45 120.7 102.1 357.7 autoMR
46 208.0 33.8 240.9 autoMR
47 128.3 92.0 349.3 autoMR
48 236.0 49.2 210.1 autoMR
49 229.6 65.2 198.9 autoMR
50 227.5 51.4 214.5 autoMR
51 205.8 140.8 117.8 autoMR
SET #6 of 12 TRIAL #1 of 51
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.0522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3563 (10.39)
Highest Score (Z-score): 64.3398 (4.33)
Lowest Score (Z-score): -22.8229 (-4.06)
Finding symmetry equivalents...
Done
744 unique interpolated peaks in FTF
Storing points...
Done
744 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.536 0.492 0.990 64.8103 4.38
2 0.538 0.494 0.990 64.4845 4.34
3 0.037 0.498 0.020 63.3418 4.23
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.810296
2 64.484458
3 63.341832
4 63.286341
5 62.010685
6 61.633739
7 57.432712
8 57.333038
9 57.261773
10 57.226112
11 57.057820
12 56.945128
13 56.846647
14 56.394335
15 56.355390
16 56.322871
17 55.831598
18 54.924248
19 54.908118
20 54.711221
21 54.651348
22 54.347847
23 53.946334
24 53.760482
25 53.615350
26 53.597901
27 53.480715
28 53.149796
29 53.003097
30 52.460932
31 52.443251
32 51.970944
33 51.577889
34 51.518935
35 51.427815
36 51.367787
37 51.168047
38 51.131564
39 51.100246
40 51.042367
41 50.870666
42 50.800824
43 50.729786
44 50.676069
45 50.667978
46 50.266320
47 50.201092
48 50.166267
49 50.124716
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #1 of 51
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #1 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.536 0.492 0.990 +24.22 4.38 0 2 64.81/ 64.81
2 3 0.037 0.498 0.020 +23.41 4.23 10 2 63.34/ 63.34
3 5 0.727 0.096 0.838 +20.61 4.11 11 2 62.01/ 62.01
#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 $$
1 24.223691 2
2 23.414255 2
3 20.606164 2
$$
SET #6 of 12 TRIAL #2 of 51
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1793
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1595 (10.57)
Highest Score (Z-score): 67.9991 (5.09)
Lowest Score (Z-score): -32.5492 (-4.42)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.093 0.495 0.014 68.1075 5.10
2 0.591 0.494 0.990 64.6928 4.78
3 0.588 0.493 0.989 64.0717 4.72
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.107484
2 64.692844
3 64.071662
4 63.790760
5 63.122033
6 63.094941
7 54.294265
8 53.096126
9 52.065701
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #2 of 51
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #2 of 51
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.093 0.495 0.014 +29.04 5.10 0 1 68.11/ 68.11
2 3 0.588 0.493 0.989 +20.27 4.72 10 3 64.07/ 64.69
3 6 0.384 0.040 0.072 +17.87 4.63 10 2 63.09/ 63.12
#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 $$
1 29.038021 1
2 20.274667 3
3 17.870107 2
$$
SET #6 of 12 TRIAL #3 of 51
---------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6442
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5423 (10.39)
Highest Score (Z-score): 57.6131 (4.15)
Lowest Score (Z-score): -27.3238 (-4.03)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.050 0.513 0.027 57.7517 4.16
2 0.048 0.510 0.026 57.3579 4.12
3 0.533 0.494 0.997 57.3474 4.12
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.751720
2 57.357880
3 57.347383
4 55.649952
5 55.277147
6 54.520163
7 54.407370
8 53.168335
9 52.552408
10 52.092015
11 52.016831
12 51.963156
13 51.648320
14 51.601197
15 51.259483
16 51.225975
17 51.177900
18 50.984088
19 50.303572
20 50.257667
21 50.033524
22 49.996518
23 49.467652
24 49.378367
25 49.150809
26 48.954175
27 48.759385
28 48.709975
29 48.685412
30 48.437017
31 48.366680
32 48.285617
33 48.001523
34 47.796788
35 47.706342
36 47.604693
37 46.666728
38 46.534516
39 46.518534
40 46.271130
41 46.041498
42 46.003532
43 45.986969
44 45.933023
45 45.887523
46 45.847581
47 45.834036
48 45.803131
49 45.631989
50 45.554792
51 45.150516
52 45.141888
53 44.977333
54 44.970620
55 44.881150
56 44.672965
57 44.516497
58 44.510013
59 44.473564
60 44.433795
61 44.375865
62 44.268009
63 44.091414
64 44.058957
65 44.036053
66 44.013370
67 43.944453
68 43.891058
69 43.850620
70 43.722676
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #3 of 51
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #3 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.634 0.934 0.732 +20.02 3.84 0 3 54.41/ 54.52
2 3 0.533 0.494 0.997 +18.47 4.12 12 1 57.35/ 57.35
3 1 0.050 0.513 0.027 +18.33 4.16 11 3 57.75/ 57.75
#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 $$
1 20.018968 3
2 18.470903 1
3 18.334893 3
$$
SET #6 of 12 TRIAL #4 of 51
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4639
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5861 (10.05)
Highest Score (Z-score): 58.3847 (4.26)
Lowest Score (Z-score): -22.7351 (-3.81)
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 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 0.654 0.943 0.122 59.2030 4.34
2 0.391 0.468 0.141 57.0326 4.12
3 0.362 0.986 0.505 56.8707 4.11
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.202989
2 57.032597
3 56.870659
4 56.824982
5 56.564713
6 56.500795
7 55.509500
8 55.487261
9 54.858881
10 54.732924
11 53.709134
12 53.577226
13 53.212208
14 53.192447
15 52.698128
16 52.184945
17 50.830820
18 50.769571
19 50.392696
20 50.331058
21 49.989574
22 49.692052
23 49.681122
24 49.632954
25 49.533454
26 49.168438
27 48.795483
28 48.408040
29 48.386833
30 47.863256
31 47.682153
32 47.386612
33 47.328163
34 47.287845
35 47.198630
36 46.820606
37 46.794577
38 46.649278
39 46.564369
40 46.507424
41 46.503522
42 46.495646
43 46.355946
44 46.264696
45 46.243954
46 45.693347
47 45.497912
48 45.432116
49 45.390070
50 45.322496
51 45.307026
52 45.280887
53 45.191609
54 45.143156
55 45.126028
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #4 of 51
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #4 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.362 0.986 0.505 +23.71 4.11 0 2 56.87/ 56.87
2 6 0.613 0.030 0.515 +22.51 4.07 5 3 56.50/ 56.56
3 4 0.196 0.522 0.002 +21.80 4.10 14 1 56.82/ 56.82
#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 $$
1 23.713330 2
2 22.508655 3
3 21.804865 1
$$
SET #6 of 12 TRIAL #5 of 51
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7173 (10.33)
Highest Score (Z-score): 62.3432 (4.81)
Lowest Score (Z-score): -26.9597 (-3.84)
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 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 0.355 0.992 0.513 63.5403 4.92
2 0.328 0.120 0.865 60.6039 4.64
3 0.187 0.527 0.997 58.3671 4.42
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.540341
2 60.603905
3 58.367085
4 55.744034
5 55.469911
6 51.945388
7 51.907117
8 51.888498
9 51.310003
10 50.516021
11 49.996350
12 49.786438
13 49.749430
14 49.356246
15 48.296358
16 48.076632
17 47.550994
18 47.476792
19 47.213487
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #5 of 51
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #5 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.355 0.992 0.513 +31.85 4.92 0 1 63.54/ 63.54
2 3 0.187 0.527 0.997 +24.81 4.42 14 1 58.37/ 58.37
3 2 0.328 0.120 0.865 +24.26 4.64 9 1 60.60/ 60.60
#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 $$
1 31.848971 1
2 24.810187 1
3 24.259912 1
$$
SET #6 of 12 TRIAL #6 of 51
---------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3368
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0047 (10.32)
Highest Score (Z-score): 60.1422 (4.57)
Lowest Score (Z-score): -33.1384 (-4.47)
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 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 0.801 0.844 0.408 60.5096 4.60
2 0.802 0.846 0.409 60.4053 4.59
3 0.820 0.864 0.412 58.0075 4.36
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.509598
2 60.405257
3 58.007506
4 52.762895
5 52.698690
6 52.042779
7 51.854956
8 51.607911
9 51.564014
10 51.431563
11 50.317512
12 49.628325
13 48.996500
14 47.701717
15 47.471383
16 46.851834
17 46.616703
18 46.540450
19 46.539227
20 46.181044
21 46.093023
22 46.030560
23 45.934612
24 45.904781
25 45.823344
26 45.722279
27 45.708666
28 45.702886
29 45.678063
30 45.658701
31 45.639546
32 45.475096
33 45.173378
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #6 of 51
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #6 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.802 0.846 0.409 +26.84 4.59 0 3 60.41/ 60.51
2 6 0.335 0.949 0.946 +16.65 3.78 16 3 52.04/ 52.04
3 10 0.291 0.296 0.902 +16.07 3.72 14 3 51.43/ 51.85
#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 $$
1 26.841192 3
2 16.652761 3
3 16.065543 3
$$
SET #6 of 12 TRIAL #7 of 51
---------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0318 (10.47)
Highest Score (Z-score): 54.9894 (4.29)
Lowest Score (Z-score): -28.6101 (-3.69)
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 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 0.946 0.535 0.011 55.0166 4.29
2 0.945 0.534 0.010 54.9087 4.28
3 0.710 0.021 0.494 53.8006 4.18
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.016635
2 54.908669
3 53.800629
4 53.378318
5 52.509562
6 52.463739
7 51.670332
8 50.420543
9 49.709627
10 49.519383
11 49.332177
12 48.991894
13 48.671202
14 47.535401
15 47.431262
16 47.232114
17 46.406070
18 46.345921
19 46.109640
20 46.070397
21 45.042486
22 44.604029
23 44.232683
24 43.900423
25 43.858569
26 43.645157
27 43.614106
28 43.502799
29 43.423245
30 43.359414
31 43.169983
32 43.095431
33 43.001939
34 42.993261
35 42.909615
36 42.842003
37 42.747884
38 42.723219
39 42.230479
40 41.854581
41 41.812431
42 41.678481
43 41.091696
44 41.087036
45 41.051636
46 40.877126
47 40.768290
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #7 of 51
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #7 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.945 0.534 0.010 +20.21 4.28 0 2 54.91/ 55.02
2 10 0.338 0.869 0.860 +17.56 3.77 10 1 49.52/ 49.52
3 4 0.711 0.020 0.494 +17.46 4.14 14 2 53.38/ 53.80
#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 $$
1 20.209175 2
2 17.557619 1
3 17.456968 2
$$
SET #6 of 12 TRIAL #8 of 51
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0358
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6235 (9.90)
Highest Score (Z-score): 55.3412 (4.01)
Lowest Score (Z-score): -27.9348 (-4.40)
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 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 0.087 0.725 0.670 56.1628 4.10
2 0.438 0.289 0.967 54.0300 3.88
3 0.673 0.976 0.076 53.9525 3.87
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.162806
2 54.029993
3 53.952489
4 53.781313
5 53.575804
6 53.378927
7 52.143696
8 52.030188
9 51.056297
10 50.812062
11 49.978445
12 49.913529
13 49.846702
14 49.647498
15 49.413444
16 49.293224
17 49.202850
18 49.126727
19 48.751479
20 48.620480
21 48.399866
22 48.381046
23 48.284169
24 48.169095
25 47.957478
26 47.872046
27 47.850205
28 47.842602
29 47.692052
30 47.669779
31 47.613404
32 47.248336
33 46.243396
34 45.959313
35 45.946715
36 45.874217
37 45.858854
38 45.704414
39 45.701295
40 45.658578
41 45.657037
42 45.645354
43 45.640619
44 45.523790
45 45.351221
46 45.286308
47 45.219390
48 44.971861
49 44.760587
50 44.644099
51 44.582090
52 44.512955
53 44.440804
54 44.372865
55 44.335797
56 44.283764
57 44.272926
58 44.200145
59 44.181789
60 44.131647
61 44.081650
62 44.069933
63 43.889209
64 43.449823
65 43.399460
66 43.350544
67 43.319606
68 43.302734
69 43.296234
70 43.218947
71 43.168290
72 43.131950
73 43.059520
74 43.030651
75 42.995757
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #8 of 51
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #8 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.673 0.976 0.076 +23.58 3.87 0 4 53.95/ 53.95
2 4 0.091 0.822 0.405 +22.01 3.86 14 1 53.78/ 53.78
3 1 0.087 0.725 0.670 +20.24 4.10 14 1 56.16/ 56.16
#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 $$
1 23.577311 4
2 22.007461 1
3 20.235703 1
$$
SET #6 of 12 TRIAL #9 of 51
---------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0685 (10.14)
Highest Score (Z-score): 58.116 (4.54)
Lowest Score (Z-score): -26.1488 (-3.77)
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 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 0.392 0.476 0.137 58.7833 4.61
2 0.149 0.511 0.111 55.6779 4.30
3 0.146 0.509 0.110 55.3588 4.27
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.783307
2 55.677851
3 55.358762
4 53.436780
5 53.315320
6 50.967649
7 50.876101
8 50.849570
9 50.741025
10 50.702364
11 50.679310
12 50.525481
13 50.402849
14 50.354147
15 50.249145
16 50.233866
17 49.564524
18 49.554449
19 49.378155
20 48.695550
21 48.520107
22 48.511644
23 48.456913
24 48.445538
25 48.390447
26 47.850038
27 47.782277
28 47.502382
29 47.457515
30 47.305883
31 47.007822
32 46.947451
33 46.943699
34 46.915072
35 46.618400
36 46.557843
37 46.311778
38 46.045949
39 45.429525
40 45.353669
41 45.275814
42 45.094148
43 44.608689
44 44.424309
45 43.973179
46 43.829772
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #9 of 51
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #9 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.149 0.511 0.111 +22.39 4.30 0 2 55.68/ 55.68
2 1 0.392 0.476 0.137 +20.68 4.61 5 2 58.78/ 58.78
3 4 0.365 0.998 0.509 +19.24 4.08 12 1 53.44/ 53.44
#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 $$
1 22.386833 2
2 20.681348 2
3 19.240038 1
$$
SET #6 of 12 TRIAL #10 of 51
----------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1728
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7634 (10.41)
Highest Score (Z-score): 55.8027 (4.32)
Lowest Score (Z-score): -28.4173 (-3.76)
Finding symmetry equivalents...
Done
696 unique interpolated peaks in FTF
Storing points...
Done
696 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.688 0.508 0.009 56.4494 4.39
2 0.789 0.005 0.504 55.2823 4.27
3 0.676 0.008 0.631 54.3340 4.18
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.449356
2 55.282312
3 54.333965
4 52.738240
5 52.623736
6 51.165673
7 51.016122
8 50.906349
9 50.596479
10 50.532861
11 50.074587
12 49.683811
13 49.277890
14 49.233353
15 48.657443
16 48.609999
17 48.569824
18 48.506946
19 48.353289
20 48.113317
21 48.051872
22 47.819077
23 47.552460
24 47.387331
25 47.129875
26 46.990892
27 46.803106
28 46.704079
29 46.688250
30 46.628888
31 46.548269
32 46.403946
33 46.113922
34 45.997014
35 45.408318
36 44.872850
37 44.845568
38 44.724122
39 44.390298
40 44.328530
41 43.617123
42 43.286477
43 43.121116
44 43.057402
45 43.049506
46 42.823351
47 42.802033
48 42.614093
49 42.441132
50 42.419612
51 42.143667
52 42.116650
53 42.047962
54 41.999819
55 41.904028
56 41.792598
57 41.681475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #10 of 51
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #10 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.789 0.005 0.504 +24.70 4.27 0 1 55.28/ 55.28
2 1 0.688 0.508 0.009 +21.85 4.39 14 1 56.45/ 56.45
3 3 0.676 0.008 0.631 +19.95 4.18 4 1 54.33/ 54.33
#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 $$
1 24.695584 1
2 21.850973 1
3 19.952561 1
$$
SET #6 of 12 TRIAL #11 of 51
----------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.872
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9053 (10.45)
Highest Score (Z-score): 57.3728 (4.26)
Lowest Score (Z-score): -28.4737 (-3.96)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.082 0.491 0.010 58.0674 4.32
2 0.953 0.010 0.493 55.0818 4.04
3 0.576 0.493 0.988 54.7677 4.01
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.067446
2 55.081825
3 54.767732
4 54.498275
5 54.387600
6 54.382306
7 53.965672
8 53.863042
9 51.888485
10 51.810886
11 49.642238
12 49.609214
13 49.227320
14 49.215713
15 48.955450
16 48.935141
17 48.715762
18 48.533535
19 48.524721
20 48.402375
21 48.162869
22 48.116470
23 48.052142
24 48.051779
25 48.036547
26 48.009731
27 47.785320
28 47.767794
29 47.482014
30 47.115195
31 47.013964
32 46.982412
33 46.810578
34 46.799535
35 46.288451
36 46.202193
37 46.129593
38 46.086674
39 46.069587
40 46.036931
41 45.821280
42 45.700897
43 45.699365
44 45.499572
45 45.469944
46 45.468864
47 45.399882
48 45.212993
49 45.080870
50 44.968791
51 44.745882
52 44.608305
53 44.530914
54 44.439299
55 44.415939
56 44.259035
57 44.186924
58 44.118375
59 44.053034
60 43.863599
61 43.410421
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #11 of 51
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #11 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.082 0.491 0.010 +19.18 4.32 0 1 58.07/ 58.07
2 8 0.463 0.886 0.103 +18.27 3.92 8 2 53.86/ 53.97
3 2 0.953 0.010 0.493 +14.25 4.04 14 1 55.08/ 55.08
#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 $$
1 19.182823 1
2 18.272585 2
3 14.246583 1
$$
SET #6 of 12 TRIAL #12 of 51
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0766
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.47111 (10.78)
Highest Score (Z-score): 55.9973 (4.32)
Lowest Score (Z-score): -37.9331 (-4.40)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.093 0.493 0.020 56.1699 4.33
2 0.596 0.497 0.994 53.8219 4.11
3 0.600 0.500 0.994 53.5541 4.09
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.169884
2 53.821914
3 53.554095
4 53.540430
5 53.511473
6 53.232908
7 53.130716
8 50.581869
9 50.376918
10 50.076511
11 49.648176
12 49.450100
13 49.242739
14 48.534361
15 48.423168
16 48.245464
17 47.726223
18 47.032741
19 46.322411
20 46.190446
21 45.504421
22 44.813821
23 44.402450
24 44.297913
25 43.960522
26 43.809980
27 43.730036
28 43.386903
29 43.264532
30 43.146859
31 42.844509
32 42.830918
33 42.777314
34 42.770340
35 42.645940
36 42.607643
37 42.594515
38 42.385234
39 42.355302
40 42.277999
41 42.209671
42 42.025358
43 41.886371
44 41.669891
45 41.554606
46 41.548365
47 41.476092
48 41.440415
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #12 of 51
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #12 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.141 0.903 0.721 +18.77 4.09 0 2 53.54/ 53.54
2 13 0.939 0.250 0.925 +14.76 3.69 11 2 49.24/ 49.45
3 1 0.093 0.493 0.020 +13.15 4.33 13 1 56.17/ 56.17
#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 $$
1 18.768672 2
2 14.755467 2
3 13.152852 1
$$
SET #6 of 12 TRIAL #13 of 51
----------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.9561
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6832 (10.39)
Highest Score (Z-score): 58.0661 (4.37)
Lowest Score (Z-score): -29.776 (-4.09)
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 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 0.012 0.486 0.010 59.4157 4.50
2 0.011 0.483 0.009 59.2040 4.48
3 0.526 0.490 0.983 56.4442 4.21
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.415693
2 59.204011
3 56.444223
4 53.507410
5 53.282735
6 53.061946
7 52.091747
8 52.028928
9 51.557187
10 51.262426
11 50.936510
12 50.416200
13 49.541615
14 48.924138
15 48.798917
16 48.580995
17 48.577889
18 48.500537
19 48.208480
20 48.139664
21 48.080489
22 47.876188
23 47.690513
24 47.388898
25 47.212120
26 47.099712
27 47.043060
28 47.024002
29 46.608991
30 46.426071
31 46.230902
32 46.195495
33 46.056114
34 45.373763
35 45.142884
36 44.618705
37 44.579778
38 44.422495
39 44.364855
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #13 of 51
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #13 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.011 0.483 0.009 +19.76 4.48 0 2 59.20/ 59.42
2 15 0.959 0.795 0.422 +15.73 3.48 12 1 48.80/ 48.80
3 3 0.526 0.490 0.983 +15.24 4.21 10 2 56.44/ 56.44
#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 $$
1 19.756786 2
2 15.729494 1
3 15.242559 2
$$
SET #6 of 12 TRIAL #14 of 51
----------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1488
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7873 (10.21)
Highest Score (Z-score): 55.0537 (4.14)
Lowest Score (Z-score): -26.1303 (-3.81)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.555 0.502 0.007 56.2319 4.26
2 0.558 0.502 0.007 56.2201 4.25
3 0.817 0.480 0.025 55.5772 4.19
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.231872
2 56.220087
3 55.577242
4 55.194598
5 53.772138
6 52.105631
7 51.676917
8 51.121658
9 50.832612
10 50.658097
11 50.197270
12 49.673362
13 49.609544
14 49.152440
15 49.023924
16 48.497246
17 48.041539
18 47.960503
19 47.945610
20 47.932699
21 47.716424
22 47.310046
23 46.975720
24 46.799898
25 46.506924
26 46.503205
27 46.497126
28 46.462342
29 46.335043
30 46.298844
31 46.293258
32 45.990651
33 45.963768
34 45.812406
35 45.337254
36 45.326946
37 44.917737
38 44.434885
39 44.387946
40 44.377307
41 44.225128
42 44.214752
43 44.085419
44 44.075098
45 44.065628
46 44.003787
47 43.856440
48 43.841319
49 43.650176
50 43.501117
51 43.480887
52 43.053909
53 42.930235
54 42.844048
55 42.515814
56 42.341353
57 42.156812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #14 of 51
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #14 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.817 0.480 0.025 +21.43 4.19 0 1 55.58/ 55.58
2 4 0.474 0.123 0.931 +20.05 4.15 7 2 55.19/ 55.19
3 2 0.558 0.502 0.007 +18.78 4.25 6 3 56.22/ 56.23
#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 $$
1 21.428824 1
2 20.049108 2
3 18.780447 3
$$
SET #6 of 12 TRIAL #15 of 51
----------------------------
Search Euler = 236.1 68.5 190.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3926
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.67389 (10.32)
Highest Score (Z-score): 55.5355 (4.44)
Lowest Score (Z-score): -28.9158 (-3.74)
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 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 0.333 0.133 0.876 55.8637 4.48
2 0.336 0.135 0.877 55.4521 4.44
3 0.357 0.991 0.511 55.2201 4.41
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.863720
2 55.452081
3 55.220139
4 55.014399
5 53.609827
6 53.224414
7 52.003756
8 49.115812
9 49.071649
10 48.913490
11 48.859242
12 48.566174
13 48.426438
14 48.245491
15 47.285927
16 47.176195
17 46.756148
18 46.649948
19 46.015356
20 45.681583
21 45.524810
22 44.294873
23 44.265811
24 44.194980
25 44.138223
26 44.064067
27 43.952266
28 43.456822
29 42.849425
30 42.728330
31 42.543043
32 42.429178
33 42.305557
34 42.214962
35 42.161799
36 42.160913
37 42.080774
38 42.039177
39 41.998544
40 41.725416
41 41.658147
42 41.562382
43 41.451257
44 41.372025
45 41.109068
46 40.892227
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #15 of 51
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #15 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.355 0.989 0.510 +22.45 4.39 0 2 55.01/ 55.22
2 1 0.333 0.133 0.876 +21.63 4.48 10 2 55.86/ 55.86
3 7 0.789 0.480 0.012 +18.15 4.10 14 1 52.00/ 52.00
#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 $$
1 22.446896 2
2 21.631438 2
3 18.147538 1
$$
SET #6 of 12 TRIAL #16 of 51
----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8291
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.69717 (10.31)
Highest Score (Z-score): 57.7367 (4.76)
Lowest Score (Z-score): -30.7946 (-3.83)
Finding symmetry equivalents...
Done
829 unique interpolated peaks in FTF
Storing points...
Done
829 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.403 0.516 0.967 59.0663 4.89
2 0.404 0.516 0.966 58.6950 4.85
3 0.540 0.090 0.878 55.6768 4.56
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.066265
2 58.695037
3 55.676778
4 55.154065
5 52.199957
6 51.930040
7 49.885013
8 49.522730
9 48.790060
10 45.401113
11 43.893193
12 43.432789
13 42.982631
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #16 of 51
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #16 of 51
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.404 0.516 0.966 +26.94 4.85 0 2 58.70/ 59.07
2 4 0.538 0.089 0.877 +16.83 4.51 11 2 55.15/ 55.68
3 5 0.632 0.989 0.006 +15.48 4.22 8 2 52.20/ 52.20
#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 $$
1 26.944205 2
2 16.829540 2
3 15.477683 2
$$
SET #6 of 12 TRIAL #17 of 51
----------------------------
Search Euler = 59.2 92.9 168.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.9579
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.86524 (10.61)
Highest Score (Z-score): 46.3305 (3.72)
Lowest Score (Z-score): -37.8105 (-4.21)
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 140 sites over 67.5% of top
140 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.298 0.961 46.6956 3.75
2 0.509 0.297 0.961 46.5566 3.74
3 0.670 0.014 0.522 46.1541 3.70
#SITES = 140: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.695589
2 46.556566
3 46.154066
4 46.103767
5 46.077583
6 44.646752
7 44.581470
8 44.449857
9 43.654317
10 43.208415
11 43.164830
12 43.152539
13 42.928557
14 42.519274
15 42.389832
16 42.078513
17 42.060100
18 42.039978
19 41.990396
20 41.924106
21 41.835563
22 41.644181
23 41.385503
24 41.372684
25 41.265939
26 41.137963
27 41.111309
28 41.109457
29 41.072559
30 40.765552
31 40.366401
32 40.328581
33 40.269516
34 40.201389
35 40.172896
36 40.120832
37 39.997991
38 39.905519
39 39.774812
40 39.636581
41 39.541082
42 39.527793
43 39.491130
44 39.350019
45 39.034141
46 38.980095
47 38.968931
48 38.713697
49 38.630626
50 38.561662
51 38.380611
52 38.377733
53 38.358893
54 38.240457
55 38.184836
56 38.152376
57 38.137448
58 38.090837
59 38.039864
60 38.026167
61 37.909646
62 37.903175
63 37.798454
64 37.688108
65 37.581626
66 37.428661
67 37.314137
68 37.271482
69 37.237365
70 37.191693
71 37.181141
72 37.122051
73 37.089808
74 37.066703
75 37.050769
76 36.934881
77 36.876995
78 36.873749
79 36.833674
80 36.741992
81 36.660873
82 36.626929
83 36.584848
84 36.555427
85 36.459857
86 36.459741
87 36.409904
88 36.372755
89 36.333026
90 36.318736
91 36.279101
92 36.233071
93 36.178985
94 36.150742
95 36.135111
96 36.030451
97 35.918129
98 35.916619
99 35.845005
100 35.837110
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #17 of 51
0% 100%
|==| DONE
Top 140 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #17 of 51
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.313 0.650 0.804 +9.82 3.70 0 1 46.10/ 46.10
2 6 0.242 0.224 0.176 +9.73 3.56 15 2 44.65/ 44.65
3 12 0.196 0.288 0.933 +8.05 3.42 8 3 43.15/ 43.15
#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 $$
1 9.817071 1
2 9.725630 2
3 8.052616 3
$$
SET #6 of 12 TRIAL #18 of 51
----------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6297
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7886 (10.18)
Highest Score (Z-score): 57.2659 (4.47)
Lowest Score (Z-score): -34.2365 (-4.52)
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 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 0.548 0.969 0.999 58.9500 4.63
2 0.547 0.967 0.999 58.7945 4.62
3 0.045 0.306 0.864 54.0166 4.15
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.949971
2 58.794475
3 54.016555
4 54.013592
5 53.984971
6 53.943424
7 53.807299
8 52.974533
9 52.752629
10 51.841586
11 51.485242
12 50.196827
13 50.007848
14 48.782752
15 48.710694
16 48.656513
17 48.503231
18 48.338239
19 48.256925
20 47.274527
21 47.013477
22 46.880347
23 46.847036
24 46.720425
25 46.709300
26 46.542741
27 46.512889
28 46.323612
29 46.123627
30 46.046255
31 46.001499
32 45.382526
33 45.317628
34 45.110910
35 45.093658
36 45.002593
37 44.995538
38 44.861322
39 44.561108
40 43.952059
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #18 of 51
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #18 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.373 0.181 0.784 +17.65 4.14 0 4 53.98/ 53.98
2 8 0.903 0.006 0.493 +15.63 4.04 10 2 52.97/ 52.97
3 2 0.547 0.967 0.999 +15.56 4.62 9 2 58.79/ 58.95
#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 $$
1 17.647416 4
2 15.631153 2
3 15.555015 2
$$
SET #6 of 12 TRIAL #19 of 51
----------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.689
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.87754 (10.22)
Highest Score (Z-score): 59.7582 (4.98)
Lowest Score (Z-score): -32.3464 (-4.03)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.167 0.574 0.768 60.3400 5.04
2 0.167 0.573 0.767 60.2785 5.03
3 0.898 0.941 0.159 54.9244 4.51
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.340029
2 60.278456
3 54.924373
4 52.434366
5 50.835255
6 50.456724
7 50.199833
8 50.151144
9 48.234684
10 48.138283
11 48.115546
12 47.934876
13 47.912674
14 47.843395
15 47.201242
16 46.552371
17 45.355750
18 45.229261
19 44.658492
20 44.634916
21 43.905197
22 43.901897
23 43.897717
24 43.827632
25 43.658086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #19 of 51
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #19 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.787 1.000 0.503 +22.42 4.26 0 1 52.43/ 52.43
2 1 0.167 0.574 0.768 +21.35 5.04 11 2 60.34/ 60.34
3 8 0.159 0.997 0.635 +17.36 4.04 8 4 50.15/ 50.84
#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 $$
1 22.424570 1
2 21.353713 2
3 17.363348 4
$$
SET #6 of 12 TRIAL #20 of 51
----------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9157
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2343 (10.26)
Highest Score (Z-score): 61.5208 (5.00)
Lowest Score (Z-score): -29.9345 (-3.92)
Finding symmetry equivalents...
Done
675 unique interpolated peaks in FTF
Storing points...
Done
675 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.754 0.497 0.999 62.4309 5.09
2 0.732 0.948 0.619 55.2331 4.39
3 0.734 0.951 0.619 54.8449 4.35
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.430876
2 55.233130
3 54.844908
4 54.486500
5 54.342630
6 54.032535
7 53.691971
8 53.128507
9 52.225251
10 52.091327
11 50.218663
12 48.874359
13 47.881951
14 47.372512
15 46.571747
16 45.712771
17 45.685867
18 45.601082
19 45.561444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #20 of 51
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #20 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.754 0.497 0.999 +23.16 5.09 0 1 62.43/ 62.43
2 6 0.826 0.335 0.077 +19.95 4.27 5 2 54.03/ 54.03
3 2 0.732 0.948 0.619 +18.63 4.39 13 2 55.23/ 55.23
#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 $$
1 23.164264 1
2 19.948658 2
3 18.627666 2
$$
SET #6 of 12 TRIAL #21 of 51
----------------------------
Search Euler = 36.2 25.1 227.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1253
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.11467 (10.32)
Highest Score (Z-score): 57.8539 (4.92)
Lowest Score (Z-score): -40.6742 (-4.63)
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 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 0.962 0.917 0.909 58.4029 4.97
2 0.959 0.917 0.910 58.3721 4.97
3 0.954 0.915 0.913 57.9220 4.92
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.402893
2 58.372050
3 57.922017
4 53.450026
5 53.116202
6 51.528929
7 51.444971
8 49.713734
9 48.744484
10 48.122761
11 45.134281
12 45.085238
13 44.365676
14 43.996934
15 43.971625
16 42.156480
17 42.108555
18 42.079934
19 41.843919
20 41.841007
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #21 of 51
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #21 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.959 0.917 0.910 +23.76 4.97 0 3 58.37/ 58.40
2 5 0.592 0.622 0.930 +17.91 4.46 7 2 53.12/ 53.45
3 8 0.830 0.495 0.020 +16.14 4.13 9 1 49.71/ 49.71
#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 $$
1 23.760258 3
2 17.910225 2
3 16.136029 1
$$
SET #6 of 12 TRIAL #22 of 51
----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.9515
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7529 (9.91)
Highest Score (Z-score): 57.9229 (4.76)
Lowest Score (Z-score): -35.1497 (-4.63)
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 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 0.611 0.495 0.980 58.1068 4.78
2 0.319 0.943 0.943 55.1438 4.48
3 0.323 0.947 0.945 54.5733 4.42
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.106790
2 55.143842
3 54.573341
4 50.814633
5 47.758453
6 47.313786
7 46.706245
8 46.587291
9 46.387749
10 46.162175
11 45.195504
12 44.288212
13 43.824111
14 43.750844
15 43.662856
16 43.493668
17 43.377534
18 43.294147
19 42.800512
20 42.765120
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #22 of 51
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #22 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.319 0.943 0.943 +22.27 4.48 0 2 55.14/ 55.14
2 1 0.611 0.495 0.980 +20.67 4.78 10 1 58.11/ 58.11
3 4 0.847 0.472 0.995 +16.74 4.04 10 1 50.81/ 50.81
#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 $$
1 22.267739 2
2 20.670520 1
3 16.738974 1
$$
SET #6 of 12 TRIAL #23 of 51
----------------------------
Search Euler = 247.5 55.6 192.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5994
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.75976 (9.87)
Highest Score (Z-score): 51.3471 (4.21)
Lowest Score (Z-score): -30.2639 (-4.05)
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 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 0.355 0.026 0.974 52.3210 4.31
2 0.661 0.884 0.044 50.2560 4.10
3 0.405 0.486 0.134 50.1929 4.10
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.321017
2 50.255992
3 50.192925
4 50.129751
5 50.056060
6 49.898639
7 49.829256
8 46.492838
9 46.491768
10 46.421032
11 46.402371
12 46.330018
13 46.249843
14 46.236158
15 46.071119
16 46.051563
17 45.704553
18 45.257699
19 45.119122
20 44.749995
21 44.720967
22 44.241077
23 43.883342
24 43.673247
25 42.853843
26 42.192991
27 42.174141
28 41.944420
29 41.690952
30 41.598637
31 41.413412
32 41.192004
33 41.052124
34 40.919083
35 40.745100
36 40.689198
37 40.660447
38 40.592581
39 40.544382
40 40.531834
41 39.455378
42 39.160440
43 39.139577
44 38.975015
45 38.963889
46 38.918927
47 38.846238
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #23 of 51
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #23 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 16 0.829 0.082 0.502 +17.03 3.68 0 2 46.05/ 46.25
2 1 0.355 0.026 0.974 +16.77 4.31 16 1 52.32/ 52.32
3 4 0.151 0.514 0.108 +15.86 4.09 14 2 50.13/ 50.13
#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 $$
1 17.032245 2
2 16.765019 1
3 15.861381 2
$$
SET #6 of 12 TRIAL #24 of 51
----------------------------
Search Euler = 118.4 114.8 359.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.83781 (10.46)
Highest Score (Z-score): 50.7601 (4.20)
Lowest Score (Z-score): -36.6168 (-4.15)
Finding symmetry equivalents...
Done
776 unique interpolated peaks in FTF
Storing points...
Done
776 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.794 0.839 0.410 51.3117 4.25
2 0.068 0.052 0.896 48.7099 4.00
3 0.618 0.476 0.983 48.4365 3.98
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.311688
2 48.709935
3 48.436491
4 48.406883
5 47.481063
6 46.378356
7 46.204181
8 46.036309
9 45.589340
10 43.860829
11 43.773043
12 43.643141
13 43.239103
14 42.912579
15 42.734280
16 42.462437
17 42.309565
18 42.232013
19 42.082106
20 41.331956
21 41.188049
22 40.572767
23 39.867822
24 39.645675
25 39.633356
26 39.607899
27 39.584107
28 39.479028
29 39.404682
30 39.229100
31 39.223281
32 39.129251
33 39.079936
34 38.952182
35 38.951633
36 38.834258
37 38.696908
38 38.564840
39 38.535630
40 38.469871
41 38.318359
42 38.289748
43 38.205816
44 38.086910
45 38.075050
46 38.034907
47 37.954184
48 37.934144
49 37.801894
50 37.621687
51 37.597632
52 37.592795
53 37.470513
54 37.216228
55 37.043875
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #24 of 51
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #24 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.987 0.888 0.569 +14.52 3.88 0 1 47.48/ 47.48
2 1 0.794 0.839 0.410 +14.35 4.25 5 2 51.31/ 51.31
3 3 0.618 0.476 0.983 +12.37 3.98 14 2 48.44/ 48.44
#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 $$
1 14.517723 1
2 14.354332 2
3 12.373342 2
$$
SET #6 of 12 TRIAL #25 of 51
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.8271
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.118 (9.93)
Highest Score (Z-score): 51.3802 (4.16)
Lowest Score (Z-score): -32.9924 (-4.34)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.469 0.486 0.997 51.8370 4.20
2 0.473 0.491 0.995 51.6902 4.19
3 0.619 0.926 0.124 51.2508 4.14
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.837024
2 51.690233
3 51.250794
4 50.845120
5 48.862393
6 48.785029
7 48.424171
8 47.615508
9 47.558945
10 46.087404
11 45.666243
12 44.605954
13 44.347072
14 44.036759
15 43.768611
16 43.395204
17 42.806890
18 42.388381
19 42.319941
20 42.056329
21 42.025294
22 41.756753
23 41.609673
24 41.535717
25 41.368966
26 41.353644
27 41.223168
28 41.139193
29 41.075669
30 40.578092
31 40.549288
32 40.346776
33 40.310149
34 40.289820
35 39.555948
36 39.302955
37 39.258704
38 39.065877
39 38.907017
40 38.887237
41 38.752064
42 38.751276
43 38.723544
44 38.685300
45 38.603970
46 38.424295
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #25 of 51
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #25 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.462 0.478 0.001 +17.55 4.10 0 3 50.85/ 51.84
2 3 0.619 0.926 0.124 +15.74 4.14 8 1 51.25/ 51.25
3 8 0.876 0.274 0.897 +14.21 3.78 11 2 47.62/ 47.62
#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 $$
1 17.546536 3
2 15.744858 1
3 14.208152 2
$$
SET #6 of 12 TRIAL #26 of 51
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1897
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.95032 (10.05)
Highest Score (Z-score): 53.8201 (4.37)
Lowest Score (Z-score): -27.331 (-3.71)
Finding symmetry equivalents...
Done
765 unique interpolated peaks in FTF
Storing points...
Done
765 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.197 0.970 0.503 54.4082 4.43
2 0.115 0.545 0.375 47.7553 3.76
3 0.114 0.544 0.375 47.7168 3.76
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.408229
2 47.755320
3 47.716823
4 47.645627
5 46.696644
6 46.618458
7 46.581397
8 46.506553
9 46.359235
10 46.202959
11 45.307959
12 44.680810
13 44.619682
14 44.593992
15 44.472526
16 44.381230
17 44.348533
18 43.863588
19 43.733763
20 43.521662
21 43.243981
22 43.211740
23 43.125386
24 42.961567
25 42.808774
26 42.572199
27 42.455229
28 42.321219
29 42.268138
30 42.115435
31 41.796165
32 41.626843
33 41.566394
34 41.533322
35 41.427710
36 41.332478
37 41.293921
38 41.221888
39 41.169561
40 41.050924
41 41.033521
42 40.957792
43 40.839608
44 40.832426
45 40.708073
46 40.655486
47 40.448025
48 40.295467
49 40.231209
50 40.169324
51 40.145016
52 40.059881
53 40.020992
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #26 of 51
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #26 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.197 0.970 0.503 +18.69 4.43 0 1 54.41/ 54.41
2 3 0.114 0.544 0.375 +14.48 3.76 8 2 47.72/ 47.76
3 8 0.841 0.378 0.219 +13.54 3.64 11 1 46.51/ 46.51
#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 $$
1 18.690247 1
2 14.484183 2
3 13.539460 1
$$
SET #6 of 12 TRIAL #27 of 51
----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7369
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.66348 (10.24)
Highest Score (Z-score): 53.4956 (4.48)
Lowest Score (Z-score): -33.4915 (-4.02)
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 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 0.720 0.187 0.447 53.6541 4.49
2 0.738 0.207 0.448 51.9573 4.33
3 0.524 0.247 0.949 47.7961 3.92
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.654082
2 51.957319
3 47.796091
4 47.756809
5 47.080467
6 45.424429
7 44.876962
8 44.829093
9 44.573899
10 44.100790
11 43.541390
12 43.388786
13 42.301391
14 42.203053
15 42.068944
16 42.000957
17 41.961199
18 41.901658
19 41.738608
20 41.691276
21 41.548922
22 41.413946
23 41.394290
24 41.324459
25 41.236082
26 40.759171
27 40.730505
28 40.581943
29 40.489243
30 40.278187
31 40.125672
32 40.092976
33 39.990300
34 39.756121
35 39.612510
36 39.578217
37 39.497954
38 39.452900
39 39.392822
40 39.236236
41 39.166968
42 39.165020
43 39.134092
44 39.123916
45 39.080152
46 39.057804
47 39.049818
48 39.047107
49 38.846065
50 38.733661
51 38.724508
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #27 of 51
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #27 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.720 0.187 0.447 +22.50 4.49 0 2 53.65/ 53.65
2 8 0.835 0.035 0.659 +14.28 3.63 8 3 44.83/ 44.83
3 5 0.795 0.106 0.551 +14.12 3.85 4 1 47.08/ 47.08
#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 $$
1 22.497900 2
2 14.283397 3
3 14.120849 1
$$
SET #6 of 12 TRIAL #28 of 51
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.3053 (10.08)
Highest Score (Z-score): 51.0458 (4.14)
Lowest Score (Z-score): -32.6073 (-4.16)
Finding symmetry equivalents...
Done
727 unique interpolated peaks in FTF
Storing points...
Done
727 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.836 0.009 0.654 51.3397 4.17
2 0.835 0.008 0.654 51.0871 4.14
3 0.201 0.980 0.507 49.3398 3.97
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.339655
2 51.087064
3 49.339809
4 49.206625
5 48.797586
6 47.793361
7 47.684649
8 47.659565
9 47.445374
10 47.422788
11 45.119168
12 44.908768
13 44.711632
14 44.411624
15 43.949621
16 43.487577
17 43.473065
18 43.469113
19 43.246808
20 43.179289
21 43.136317
22 43.128818
23 43.083067
24 42.893300
25 42.790486
26 42.028236
27 41.066673
28 40.881089
29 40.821300
30 40.771613
31 40.770521
32 40.690949
33 40.583373
34 40.471522
35 40.365943
36 40.238186
37 39.908429
38 39.798314
39 39.692497
40 39.686972
41 39.668821
42 39.627248
43 39.415098
44 39.281812
45 39.168368
46 39.093209
47 38.943117
48 38.901040
49 38.895554
50 38.861499
51 38.830231
52 38.657937
53 38.608241
54 38.452769
55 38.428703
56 38.418669
57 38.374929
58 38.311931
59 38.278811
60 38.208865
61 38.156738
62 38.102069
63 37.862922
64 37.762975
65 37.699369
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #28 of 51
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #28 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.836 0.009 0.654 +19.25 4.17 0 2 51.34/ 51.34
2 5 0.619 0.507 0.859 +16.13 3.92 12 1 48.80/ 48.80
3 11 0.344 0.046 0.806 +13.94 3.55 11 1 45.12/ 45.12
#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 $$
1 19.254958 2
2 16.133041 1
3 13.935650 1
$$
SET #6 of 12 TRIAL #29 of 51
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4632
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6742 (9.74)
Highest Score (Z-score): 51.6447 (4.21)
Lowest Score (Z-score): -28.6246 (-4.03)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.759 0.490 0.033 52.3440 4.28
2 0.759 0.490 0.033 52.0591 4.25
3 0.642 0.884 0.066 50.5403 4.09
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.344029
2 52.059120
3 50.540342
4 50.496688
5 50.367160
6 49.167506
7 48.982654
8 47.247498
9 47.239361
10 47.037066
11 47.035790
12 46.930587
13 46.916755
14 46.870540
15 45.365074
16 45.010987
17 44.368100
18 42.929101
19 42.904326
20 42.282768
21 41.961445
22 41.785508
23 41.171977
24 41.158106
25 41.058839
26 41.047068
27 40.529345
28 40.274001
29 40.247674
30 40.179784
31 40.150722
32 40.148936
33 40.080952
34 40.018801
35 40.006244
36 40.002579
37 39.919663
38 39.798829
39 39.763466
40 39.724213
41 39.667569
42 39.598440
43 39.570691
44 39.413811
45 39.218067
46 39.120490
47 39.107086
48 38.968050
49 38.924835
50 38.883504
51 38.852060
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #29 of 51
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #29 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.372 0.753 0.435 +17.38 3.93 0 2 48.98/ 49.17
2 1 0.759 0.490 0.033 +16.00 4.28 14 2 52.34/ 52.34
3 3 0.642 0.884 0.066 +14.85 4.09 12 2 50.54/ 50.54
#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 $$
1 17.382847 2
2 16.002518 2
3 14.854229 2
$$
SET #6 of 12 TRIAL #30 of 51
----------------------------
Search Euler = 60.7 75.4 174.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3195
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.38971 (10.34)
Highest Score (Z-score): 47.3063 (3.96)
Lowest Score (Z-score): -36.6249 (-4.16)
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 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 0.709 0.064 0.884 47.5019 3.97
2 0.538 0.688 0.990 45.2215 3.75
3 0.256 0.100 0.950 44.5460 3.69
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.501941
2 45.221482
3 44.546022
4 44.411528
5 44.278009
6 43.842979
7 43.536054
8 42.767674
9 42.685481
10 41.721363
11 41.244113
12 41.222097
13 41.221124
14 40.034582
15 39.685003
16 39.662313
17 38.635884
18 38.447381
19 38.350538
20 38.303620
21 38.284814
22 38.078443
23 37.978533
24 37.876978
25 37.856884
26 37.828073
27 37.628854
28 37.613137
29 37.506577
30 37.319210
31 37.255966
32 37.127302
33 37.111662
34 37.093640
35 36.957915
36 36.899717
37 36.896088
38 36.760782
39 36.712666
40 36.604594
41 36.585723
42 36.450109
43 36.425953
44 36.259543
45 36.258691
46 36.104191
47 36.032798
48 35.984799
49 35.974300
50 35.957673
51 35.880852
52 35.879742
53 35.708989
54 35.663427
55 35.422466
56 35.406818
57 35.228266
58 35.185393
59 35.165645
60 35.025599
61 35.005763
62 34.918188
63 34.723955
64 34.694115
65 34.587864
66 34.541006
67 34.418952
68 34.278696
69 34.197540
70 34.191138
71 34.169458
72 34.163317
73 34.151800
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #30 of 51
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #30 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.257 0.098 0.947 +11.60 3.68 0 3 44.41/ 44.55
2 2 0.538 0.688 0.990 +10.06 3.75 10 1 45.22/ 45.22
3 13 0.466 0.997 0.234 +9.62 3.37 10 1 41.22/ 41.22
#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 $$
1 11.599996 3
2 10.061599 1
3 9.621611 1
$$
SET #6 of 12 TRIAL #31 of 51
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5474 (10.00)
Highest Score (Z-score): 54.288 (4.38)
Lowest Score (Z-score): -29.1491 (-3.97)
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 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 0.198 0.973 0.494 54.3679 4.38
2 0.568 0.989 0.008 53.4354 4.29
3 0.334 0.492 0.978 53.0625 4.25
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.367922
2 53.435403
3 53.062537
4 48.778980
5 46.682644
6 45.699148
7 45.042950
8 45.038660
9 44.767843
10 44.757500
11 44.592833
12 44.589974
13 44.552565
14 44.415334
15 44.043512
16 44.006215
17 43.962025
18 43.949883
19 43.850121
20 43.849198
21 43.752400
22 43.689626
23 43.642865
24 43.634187
25 43.577911
26 43.569230
27 43.445112
28 43.433082
29 43.388923
30 43.366473
31 43.319262
32 43.210237
33 43.093848
34 42.917965
35 42.847574
36 42.646980
37 42.447323
38 42.414317
39 42.313663
40 42.294506
41 42.279951
42 42.228572
43 42.072122
44 42.026181
45 42.004101
46 41.893908
47 41.781410
48 41.597149
49 41.524779
50 41.514099
51 41.491058
52 41.144149
53 40.604277
54 40.336532
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #31 of 51
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #31 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.198 0.973 0.494 +17.12 4.38 0 1 54.37/ 54.37
2 3 0.334 0.492 0.978 +16.18 4.25 14 1 53.06/ 53.06
3 2 0.568 0.989 0.008 +11.14 4.29 15 2 53.44/ 53.44
#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 $$
1 17.118430 1
2 16.179268 1
3 11.142485 2
$$
SET #6 of 12 TRIAL #32 of 51
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.306
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.41391 (10.39)
Highest Score (Z-score): 48.8722 (4.09)
Lowest Score (Z-score): -37.5293 (-4.23)
Finding symmetry equivalents...
Done
657 unique interpolated peaks in FTF
Storing points...
Done
657 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.760 0.360 0.693 49.7765 4.17
2 0.760 0.360 0.692 49.6225 4.16
3 0.744 0.991 0.637 49.3637 4.13
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.776518
2 49.622504
3 49.363671
4 49.035072
5 48.736915
6 46.599646
7 45.630790
8 44.988430
9 44.841685
10 44.554425
11 44.538025
12 44.441385
13 44.412491
14 43.969400
15 42.947766
16 42.821702
17 42.150288
18 41.430864
19 41.173871
20 41.125210
21 40.972822
22 40.721109
23 40.581060
24 40.460188
25 40.052976
26 39.638105
27 39.486810
28 39.425546
29 39.353141
30 39.296014
31 39.040062
32 38.987601
33 38.676740
34 38.654818
35 38.427569
36 38.420757
37 38.303322
38 38.235015
39 38.179669
40 38.032747
41 37.326703
42 37.326489
43 37.296791
44 37.230716
45 37.199656
46 37.171558
47 37.156000
48 37.126669
49 37.022300
50 36.884569
51 36.540095
52 36.419934
53 35.813102
54 35.804737
55 35.764147
56 35.711441
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #32 of 51
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #32 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.760 0.360 0.692 +17.33 4.16 0 2 49.62/ 49.78
2 3 0.744 0.991 0.637 +14.29 4.13 7 2 49.36/ 49.36
3 6 0.303 0.246 0.795 +13.22 3.87 9 3 46.60/ 48.74
#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 $$
1 17.330098 2
2 14.289357 2
3 13.222170 3
$$
SET #6 of 12 TRIAL #33 of 51
----------------------------
Search Euler = 124.8 98.1 350.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.92
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.3929 (10.07)
Highest Score (Z-score): 46.9165 (3.83)
Lowest Score (Z-score): -31.2577 (-3.94)
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 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 0.094 0.308 0.664 47.5865 3.89
2 0.824 0.448 0.972 46.0675 3.74
3 0.828 0.450 0.973 46.0304 3.74
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.586487
2 46.067509
3 46.030391
4 45.736785
5 45.686503
6 45.171082
7 45.040819
8 44.869793
9 43.650170
10 43.523420
11 43.309919
12 43.182141
13 42.768204
14 42.478540
15 42.313526
16 42.254267
17 42.175039
18 41.854487
19 40.536756
20 40.484759
21 40.451785
22 40.382424
23 40.193896
24 40.178103
25 40.119083
26 40.092978
27 39.908805
28 39.681222
29 39.415244
30 39.328590
31 39.245367
32 38.969628
33 38.683549
34 38.518967
35 38.472439
36 38.418672
37 38.341000
38 38.245135
39 38.125541
40 38.084195
41 38.058773
42 38.040569
43 37.803894
44 37.700602
45 37.613786
46 37.575240
47 37.501015
48 37.290288
49 37.270688
50 37.263691
51 37.187992
52 37.141149
53 37.103252
54 37.076572
55 37.054534
56 36.912212
57 36.876735
58 36.845896
59 36.668095
60 36.665955
61 36.663181
62 36.597537
63 36.530507
64 36.453038
65 36.215288
66 35.986894
67 35.924001
68 35.916742
69 35.840678
70 35.606490
71 35.452981
72 35.391495
73 35.388267
74 35.311937
75 35.292669
76 35.266870
77 35.264009
78 35.238510
79 35.179438
80 35.162052
81 35.133584
82 35.128260
83 35.098323
84 34.983331
85 34.938553
86 34.900758
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #33 of 51
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #33 of 51
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.094 0.308 0.664 +15.91 3.89 0 1 47.59/ 47.59
2 7 0.316 0.583 0.223 +11.27 3.64 14 2 45.04/ 45.17
3 11 0.345 0.979 0.972 +11.18 3.47 13 3 43.31/ 43.65
#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 $$
1 15.906796 1
2 11.267972 2
3 11.180977 3
$$
SET #6 of 12 TRIAL #34 of 51
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.02139 (10.38)
Highest Score (Z-score): 53.9865 (4.43)
Lowest Score (Z-score): -40.1611 (-4.64)
Finding symmetry equivalents...
Done
823 unique interpolated peaks in FTF
Storing points...
Done
823 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.351 0.994 0.516 54.9008 4.52
2 0.330 0.111 0.859 50.8617 4.13
3 0.331 0.113 0.860 50.5644 4.10
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.900839
2 50.861681
3 50.564435
4 50.182521
5 49.936642
6 47.842923
7 47.442581
8 47.299120
9 47.279699
10 46.208589
11 45.574028
12 45.153997
13 44.995159
14 44.606768
15 44.171166
16 44.108977
17 44.036240
18 43.406176
19 43.401415
20 43.265978
21 42.976866
22 42.881668
23 42.578256
24 42.441712
25 42.430547
26 42.247473
27 41.724073
28 41.610089
29 41.592910
30 41.571900
31 40.940956
32 40.638794
33 40.610280
34 39.949125
35 39.936592
36 39.844453
37 39.834011
38 39.707067
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #34 of 51
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #34 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.351 0.994 0.516 +22.92 4.52 0 1 54.90/ 54.90
2 4 0.200 0.535 0.988 +17.32 4.06 14 3 50.18/ 50.18
3 2 0.330 0.111 0.859 +11.55 4.13 9 2 50.86/ 50.86
#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 $$
1 22.917105 1
2 17.324681 3
3 11.546387 2
$$
SET #6 of 12 TRIAL #35 of 51
----------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3904
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.99452 (10.05)
Highest Score (Z-score): 50.3473 (4.11)
Lowest Score (Z-score): -31.4893 (-4.03)
Finding symmetry equivalents...
Done
722 unique interpolated peaks in FTF
Storing points...
Done
722 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.227 0.964 0.503 50.5796 4.14
2 0.419 0.111 0.431 50.3915 4.12
3 0.418 0.110 0.430 49.9886 4.08
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.579641
2 50.391548
3 49.988604
4 48.398877
5 48.391689
6 47.656021
7 47.285026
8 47.151353
9 46.911530
10 45.608077
11 45.298945
12 45.037752
13 44.935113
14 43.951621
15 43.946134
16 43.676919
17 43.623776
18 43.494528
19 43.242861
20 43.051092
21 43.045812
22 43.029267
23 42.914974
24 42.804429
25 42.659202
26 42.551528
27 41.488493
28 41.200913
29 40.829102
30 40.717497
31 40.717075
32 39.941114
33 39.887338
34 39.824663
35 39.773105
36 39.702862
37 39.598398
38 39.522143
39 39.522115
40 39.382372
41 39.031365
42 38.929653
43 38.859525
44 38.767613
45 38.679193
46 38.507888
47 38.450491
48 38.307704
49 38.214698
50 38.168412
51 38.067628
52 37.948357
53 37.931542
54 37.931059
55 37.887917
56 37.866850
57 37.836439
58 37.655931
59 37.561753
60 37.479305
61 37.430384
62 37.375757
63 37.212351
64 37.132151
65 37.101944
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #35 of 51
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #35 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.419 0.111 0.431 +17.76 4.12 0 3 50.39/ 50.39
2 1 0.227 0.964 0.503 +15.88 4.14 5 1 50.58/ 50.58
3 5 0.878 0.525 0.355 +12.97 3.92 10 2 48.39/ 48.40
#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 $$
1 17.764995 3
2 15.876982 1
3 12.966060 2
$$
SET #6 of 12 TRIAL #36 of 51
----------------------------
Search Euler = 36.8 34.8 227.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.09549 (9.89)
Highest Score (Z-score): 52.7542 (4.41)
Lowest Score (Z-score): -27.3701 (-3.69)
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 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 0.592 0.631 0.931 53.3047 4.47
2 0.147 0.479 0.978 50.8352 4.22
3 0.882 0.320 0.048 50.6543 4.20
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.304694
2 50.835236
3 50.654252
4 50.593272
5 49.831513
6 48.429562
7 48.259777
8 46.908048
9 46.177860
10 46.173269
11 46.054503
12 45.964512
13 45.920529
14 45.052506
15 44.828748
16 44.603843
17 44.574451
18 44.121423
19 43.911306
20 43.795535
21 43.786836
22 43.541180
23 42.907308
24 42.793977
25 42.597597
26 42.476671
27 41.781627
28 41.685769
29 41.620692
30 41.563581
31 41.510221
32 41.080456
33 40.511967
34 40.475654
35 40.288671
36 40.248371
37 40.029915
38 40.001246
39 39.931395
40 39.757695
41 39.666023
42 39.595686
43 39.551779
44 39.243496
45 39.218784
46 39.112777
47 39.104640
48 39.038826
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #36 of 51
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #36 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.592 0.631 0.931 +17.80 4.47 0 1 53.30/ 53.30
2 8 0.829 0.502 0.018 +15.58 3.82 7 1 46.91/ 46.91
3 5 0.321 0.493 0.991 +15.47 4.12 6 1 49.83/ 49.83
#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 $$
1 17.800180 1
2 15.584837 1
3 15.470169 1
$$
SET #6 of 12 TRIAL #37 of 51
----------------------------
Search Euler = 53.5 70.3 178.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3352
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.44729 (10.09)
Highest Score (Z-score): 49.1202 (4.03)
Lowest Score (Z-score): -30.9809 (-3.91)
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 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 0.484 0.125 0.925 49.5172 4.07
2 0.700 0.078 0.946 49.4707 4.07
3 0.482 0.121 0.919 49.2656 4.05
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.517249
2 49.470725
3 49.265642
4 48.380024
5 47.644636
6 46.701961
7 46.382088
8 46.010436
9 45.832864
10 45.374396
11 44.976602
12 44.827012
13 44.718467
14 43.226651
15 43.178429
16 42.849580
17 42.797056
18 42.315903
19 41.947065
20 41.766885
21 41.391816
22 41.209384
23 41.038838
24 40.951276
25 40.847200
26 40.766260
27 40.755110
28 40.608183
29 40.472649
30 40.405168
31 40.401044
32 40.341422
33 39.898054
34 39.656099
35 39.496040
36 39.460134
37 39.410982
38 39.410419
39 39.270333
40 39.092661
41 39.091939
42 39.005597
43 38.946121
44 38.912675
45 38.643269
46 38.632899
47 38.556434
48 38.383885
49 38.333374
50 38.255078
51 38.206627
52 38.014886
53 37.977966
54 37.949329
55 37.766961
56 37.616158
57 37.454095
58 37.411381
59 37.388518
60 37.188752
61 37.188151
62 37.187220
63 37.052661
64 37.014800
65 36.985322
66 36.984644
67 36.968579
68 36.822762
69 36.813309
70 36.809301
71 36.646995
72 36.646195
73 36.470905
74 36.366826
75 36.244621
76 36.208506
77 36.180919
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #37 of 51
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #37 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.484 0.125 0.925 +16.80 4.07 0 5 49.52/ 49.52
2 4 0.704 0.081 0.952 +11.93 3.96 5 4 48.38/ 49.47
3 14 0.206 0.916 0.605 +8.28 3.45 9 3 43.23/ 43.23
#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 $$
1 16.796074 5
2 11.925740 4
3 8.284939 3
$$
SET #6 of 12 TRIAL #38 of 51
----------------------------
Search Euler = 68.5 99.8 169.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.4805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.41788 (10.06)
Highest Score (Z-score): 44.7221 (3.81)
Lowest Score (Z-score): -33.4607 (-3.97)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.825 0.084 0.648 45.7673 3.91
2 0.824 0.082 0.647 45.7531 3.91
3 0.574 0.382 0.920 44.1843 3.76
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.767264
2 45.753108
3 44.184276
4 43.515163
5 42.182505
6 41.817931
7 41.679950
8 41.222270
9 41.126610
10 41.124695
11 41.005601
12 40.407194
13 40.247680
14 40.234926
15 40.144243
16 40.003059
17 39.883271
18 39.748494
19 39.685615
20 39.613032
21 39.466155
22 39.424999
23 39.310489
24 39.296673
25 39.270800
26 39.238731
27 38.505952
28 37.844806
29 37.787493
30 37.454388
31 37.421404
32 37.299141
33 37.154259
34 37.117521
35 37.035679
36 36.987963
37 36.949858
38 36.690633
39 35.886425
40 35.739590
41 35.729465
42 35.722837
43 35.592048
44 35.569672
45 35.523625
46 35.474032
47 35.301006
48 35.274169
49 35.261922
50 35.189913
51 34.526096
52 34.498157
53 34.454432
54 34.410923
55 34.309655
56 34.305749
57 34.183054
58 34.102548
59 33.841087
60 33.811559
61 33.701398
62 33.697738
63 33.629504
64 33.560201
65 33.522383
66 33.278283
67 33.249721
68 33.245443
69 33.237385
70 33.217929
71 33.214314
72 33.161171
73 33.140581
74 33.128255
75 33.049970
76 33.033749
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #38 of 51
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #38 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.824 0.082 0.647 +12.60 3.91 0 2 45.75/ 45.77
2 4 0.575 0.476 0.011 +10.23 3.69 14 2 43.52/ 43.52
3 3 0.574 0.382 0.920 +10.09 3.76 12 1 44.18/ 44.18
#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 $$
1 12.600115 2
2 10.227742 2
3 10.086352 1
$$
SET #6 of 12 TRIAL #39 of 51
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1511
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.17768 (10.12)
Highest Score (Z-score): 47.7043 (3.90)
Lowest Score (Z-score): -33.0003 (-4.07)
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 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 0.980 0.506 0.999 48.1221 3.95
2 0.443 0.293 0.981 47.0396 3.84
3 0.447 0.297 0.983 46.9220 3.83
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.122084
2 47.039644
3 46.921984
4 46.671055
5 46.442312
6 46.441752
7 46.229803
8 46.206779
9 46.171961
10 45.955580
11 45.387265
12 44.802649
13 44.575229
14 44.297816
15 42.694604
16 41.814259
17 41.740039
18 41.597285
19 41.548665
20 41.511047
21 41.110230
22 40.835181
23 40.808483
24 40.716328
25 40.706405
26 40.686555
27 40.664127
28 40.628413
29 40.594188
30 40.514012
31 40.426663
32 40.363399
33 40.354671
34 40.230798
35 40.151815
36 39.668099
37 39.642350
38 39.583882
39 39.386253
40 39.221630
41 39.178782
42 38.817281
43 38.619383
44 38.476101
45 37.622955
46 37.438512
47 37.435076
48 37.423395
49 37.324266
50 37.317432
51 37.307896
52 37.287343
53 37.203897
54 37.072459
55 36.852923
56 36.741600
57 36.508270
58 36.452707
59 36.417796
60 36.345798
61 36.157841
62 36.028406
63 36.008593
64 35.704975
65 35.701097
66 35.633125
67 35.619394
68 35.578335
69 35.535246
70 35.496842
71 35.398032
72 35.290257
73 35.180064
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #39 of 51
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #39 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.980 0.506 0.999 +16.32 3.95 0 1 48.12/ 48.12
2 8 0.672 0.974 0.082 +14.13 3.76 11 5 46.21/ 46.21
3 6 0.841 0.935 0.577 +12.86 3.78 14 4 46.44/ 46.67
#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 $$
1 16.318267 1
2 14.130726 5
3 12.862820 4
$$
SET #6 of 12 TRIAL #40 of 51
----------------------------
Search Euler = 122.2 90.9 352.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.8728
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.06764 (10.13)
Highest Score (Z-score): 52.5792 (4.49)
Lowest Score (Z-score): -34.494 (-4.10)
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 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 0.495 0.980 52.9245 4.53
2 0.610 0.494 0.980 52.7055 4.51
3 0.323 0.954 0.950 48.6265 4.10
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.924546
2 52.705460
3 48.626542
4 48.441561
5 48.106332
6 43.412048
7 43.261875
8 43.063856
9 42.817193
10 42.730991
11 42.693619
12 42.662377
13 42.616303
14 42.350205
15 42.334069
16 42.300859
17 42.119498
18 42.020368
19 41.435391
20 41.409555
21 41.175022
22 41.121560
23 40.701171
24 40.534809
25 40.231105
26 40.094919
27 39.684604
28 39.638819
29 39.448993
30 39.188818
31 39.049409
32 38.893826
33 38.868574
34 38.731258
35 38.573116
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #40 of 51
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #40 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.612 0.495 0.980 +14.87 4.53 0 2 52.92/ 52.92
2 4 0.326 0.956 0.952 +13.52 4.09 10 2 48.44/ 48.63
3 6 0.159 0.187 0.767 +11.19 3.59 9 3 43.41/ 43.41
#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 $$
1 14.874553 2
2 13.523991 2
3 11.191319 3
$$
SET #6 of 12 TRIAL #41 of 51
----------------------------
Search Euler = 137.1 127.0 35.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.6231
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.87753 (9.93)
Highest Score (Z-score): 48.8263 (4.02)
Lowest Score (Z-score): -31.8381 (-4.10)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.557 0.479 0.029 49.4156 4.08
2 0.419 0.480 0.475 48.5029 3.99
3 0.894 0.989 0.481 48.3294 3.97
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.415634
2 48.502914
3 48.329375
4 48.230947
5 47.862166
6 46.716138
7 45.740439
8 45.621426
9 43.566948
10 43.080838
11 42.656155
12 42.502836
13 41.482783
14 41.428962
15 41.186046
16 41.129595
17 41.077099
18 41.009155
19 40.871406
20 40.600961
21 40.593535
22 40.362073
23 40.256643
24 39.949716
25 39.778979
26 39.768071
27 39.557871
28 39.469699
29 39.348042
30 39.339736
31 39.143657
32 39.068842
33 38.568291
34 38.425982
35 38.352305
36 38.332234
37 38.214404
38 38.125684
39 38.075911
40 38.048912
41 37.922572
42 37.918914
43 37.894390
44 37.850792
45 37.701535
46 37.697648
47 37.655198
48 37.557598
49 37.265208
50 37.228851
51 37.149607
52 37.006461
53 37.003704
54 36.970874
55 36.868152
56 36.830720
57 36.814300
58 36.733247
59 36.669028
60 36.559066
61 36.517001
62 36.500073
63 36.485344
64 36.417782
65 36.406961
66 36.356805
67 36.312124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #41 of 51
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #41 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.851 0.017 0.650 +14.94 3.93 0 1 47.86/ 47.86
2 3 0.894 0.989 0.481 +13.21 3.97 5 2 48.33/ 48.33
3 1 0.557 0.479 0.029 +12.98 4.08 14 1 49.42/ 49.42
#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 $$
1 14.940801 1
2 13.208810 2
3 12.975187 1
$$
SET #6 of 12 TRIAL #42 of 51
----------------------------
Search Euler = 206.3 147.9 115.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.2143
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.46909 (9.95)
Highest Score (Z-score): 51.2647 (4.40)
Lowest Score (Z-score): -35.1004 (-4.28)
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 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 0.455 0.457 0.154 51.7433 4.45
2 0.455 0.456 0.155 51.6961 4.44
3 0.252 0.952 0.945 50.9217 4.36
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.743309
2 51.696055
3 50.921714
4 50.741631
5 48.253411
6 47.394618
7 47.215825
8 46.229536
9 44.662058
10 43.125804
11 42.995528
12 42.634194
13 42.625252
14 42.522134
15 41.137680
16 40.989263
17 40.666965
18 40.506382
19 39.778603
20 39.716244
21 39.596673
22 39.553759
23 39.287802
24 38.986401
25 38.950284
26 38.914475
27 38.464781
28 38.415525
29 38.354700
30 38.323323
31 38.313046
32 38.228908
33 38.213694
34 38.188588
35 38.082186
36 37.909532
37 37.835344
38 37.750810
39 37.691424
40 37.669266
41 37.638523
42 37.575634
43 37.537966
44 37.472869
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #42 of 51
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #42 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.455 0.456 0.155 +15.95 4.44 0 2 51.70/ 51.74
2 3 0.252 0.952 0.945 +15.88 4.36 9 2 50.92/ 50.92
3 10 0.946 0.814 0.428 +13.39 3.58 10 1 43.13/ 43.13
#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 $$
1 15.946169 2
2 15.877214 2
3 13.393857 1
$$
SET #6 of 12 TRIAL #43 of 51
----------------------------
Search Euler = 236.4 53.8 204.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.97328 (10.27)
Highest Score (Z-score): 50.2983 (4.22)
Lowest Score (Z-score): -34.9669 (-4.08)
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 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 0.405 0.979 0.997 51.5175 4.34
2 0.407 0.980 0.998 51.3069 4.32
3 0.373 0.472 0.106 49.5363 4.14
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.517454
2 51.306874
3 49.536312
4 49.411297
5 49.389468
6 49.289071
7 48.103090
8 47.962216
9 47.004725
10 46.971372
11 46.450424
12 44.425805
13 43.716010
14 42.148727
15 41.752044
16 40.994844
17 40.812228
18 40.556930
19 40.460845
20 40.425074
21 40.240626
22 39.730309
23 39.701518
24 39.665366
25 39.487131
26 39.436631
27 39.357666
28 38.857351
29 38.622178
30 38.498824
31 38.348788
32 38.287930
33 38.062678
34 38.002357
35 37.923250
36 37.812672
37 37.718213
38 37.696884
39 37.656909
40 37.619726
41 37.522160
42 37.491685
43 37.474899
44 37.473592
45 37.285691
46 37.185570
47 37.147042
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #43 of 51
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #43 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.354 0.983 0.518 +17.52 4.13 0 2 49.41/ 49.41
2 9 0.856 0.958 0.585 +12.39 3.90 10 3 47.00/ 47.00
3 6 0.370 0.469 0.104 +12.12 4.12 14 2 49.29/ 49.54
#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 $$
1 17.516681 2
2 12.389220 3
3 12.118730 2
$$
SET #6 of 12 TRIAL #44 of 51
----------------------------
Search Euler = 43.9 40.0 222.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4339
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.99484 (9.63)
Highest Score (Z-score): 49.744 (4.13)
Lowest Score (Z-score): -27.5672 (-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 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 0.242 0.964 0.501 50.0064 4.15
2 0.319 0.495 0.993 49.2076 4.07
3 0.893 0.329 0.056 48.9720 4.05
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.006359
2 49.207555
3 48.971988
4 48.501218
5 47.141126
6 46.744312
7 46.457449
8 45.884865
9 44.458387
10 44.365361
11 43.737462
12 43.674608
13 43.465333
14 42.998608
15 42.644289
16 42.498572
17 42.363813
18 42.296694
19 42.201481
20 42.117379
21 41.750226
22 41.746421
23 41.722849
24 41.705966
25 41.513877
26 41.270863
27 40.880602
28 40.854587
29 40.787960
30 40.725072
31 40.422495
32 40.286505
33 40.250814
34 40.182469
35 39.954065
36 39.708958
37 39.705525
38 39.654109
39 39.646635
40 39.561720
41 39.391063
42 39.251914
43 39.179805
44 39.098978
45 39.052845
46 38.941613
47 38.872951
48 38.848299
49 38.754237
50 38.735803
51 38.648450
52 38.484008
53 38.479237
54 38.289463
55 38.189181
56 38.178251
57 38.165248
58 38.060862
59 38.053501
60 37.900507
61 37.886735
62 37.883224
63 37.764890
64 37.742819
65 37.717542
66 37.710686
67 37.694342
68 37.654141
69 37.637082
70 37.609147
71 37.548245
72 37.525412
73 37.440182
74 37.431338
75 37.422475
76 37.418079
77 37.395518
78 37.301346
79 37.237916
80 37.218980
81 37.138516
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #44 of 51
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #44 of 51
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.242 0.964 0.501 +15.30 4.15 0 1 50.01/ 50.01
2 8 0.820 0.984 0.617 +13.78 3.73 10 3 45.88/ 46.74
3 4 0.166 0.472 0.980 +12.90 4.00 15 1 48.50/ 48.50
#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 $$
1 15.299290 1
2 13.779418 3
3 12.903595 1
$$
SET #6 of 12 TRIAL #45 of 51
----------------------------
Search Euler = 120.7 102.1 357.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.47491 (10.16)
Highest Score (Z-score): 53.278 (4.61)
Lowest Score (Z-score): -39.1204 (-4.49)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.318 0.934 0.941 53.8120 4.66
2 0.610 0.495 0.982 53.4958 4.63
3 0.325 0.941 0.945 53.4502 4.63
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.812044
2 53.495813
3 53.450178
4 45.095088
5 43.311783
6 43.238407
7 41.574702
8 41.504543
9 41.483996
10 41.360294
11 41.173000
12 41.103378
13 40.397896
14 40.274021
15 40.253464
16 40.200227
17 39.905872
18 38.975737
19 38.957434
20 38.523266
21 38.450078
22 38.440858
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #45 of 51
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #45 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.325 0.941 0.945 +20.12 4.63 0 2 53.45/ 53.81
2 2 0.610 0.495 0.982 +16.03 4.63 10 1 53.50/ 53.50
3 4 0.783 0.802 0.408 +10.12 3.80 16 2 45.10/ 45.10
#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 $$
1 20.118457 2
2 16.027533 1
3 10.118048 2
$$
SET #6 of 12 TRIAL #46 of 51
----------------------------
Search Euler = 208.0 33.8 240.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 77.1107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.67522 (10.05)
Highest Score (Z-score): 50.3464 (4.34)
Lowest Score (Z-score): -36.7674 (-4.32)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.364 0.498 0.993 50.3949 4.35
2 0.366 0.500 0.994 50.0676 4.32
3 0.050 0.370 0.083 48.5351 4.16
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.394930
2 50.067604
3 48.535070
4 48.426341
5 48.278527
6 47.566473
7 46.290502
8 45.320220
9 43.897370
10 43.369784
11 42.873475
12 42.849258
13 42.793942
14 42.094346
15 42.055439
16 41.763456
17 41.385428
18 41.382027
19 41.369852
20 41.321584
21 41.200715
22 41.171889
23 40.895791
24 40.880418
25 40.813344
26 40.706712
27 40.681351
28 40.657601
29 40.519390
30 40.426713
31 39.729996
32 39.540193
33 39.494452
34 39.438574
35 39.436834
36 38.672633
37 38.441185
38 38.418155
39 37.917517
40 37.827125
41 37.813977
42 37.765256
43 37.562658
44 37.496394
45 37.397472
46 37.053299
47 37.002957
48 36.858120
49 36.694330
50 36.642142
51 36.611586
52 36.497246
53 36.491466
54 36.413436
55 36.355865
56 36.352549
57 36.300168
58 36.273516
59 36.263186
60 36.210266
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #46 of 51
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #46 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.364 0.498 0.993 +15.71 4.35 0 2 50.39/ 50.39
2 8 0.111 0.818 0.400 +12.36 3.84 14 1 45.32/ 45.32
3 15 0.319 0.107 0.927 +11.14 3.52 8 3 42.06/ 42.79
#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 $$
1 15.710793 2
2 12.356850 1
3 11.138082 3
$$
SET #6 of 12 TRIAL #47 of 51
----------------------------
Search Euler = 128.3 92.0 349.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.0805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.26652 (10.16)
Highest Score (Z-score): 49.8345 (4.29)
Lowest Score (Z-score): -34.0839 (-3.97)
Finding symmetry equivalents...
Done
743 unique interpolated peaks in FTF
Storing points...
Done
743 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.820 0.452 0.973 50.3607 4.34
2 0.818 0.451 0.972 50.2158 4.32
3 0.167 0.193 0.764 49.3142 4.24
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.360719
2 50.215787
3 49.314242
4 47.123122
5 44.460633
6 42.958920
7 42.248356
8 41.791410
9 40.576947
10 40.565555
11 40.560707
12 40.145311
13 40.080506
14 39.975261
15 39.562575
16 39.519586
17 39.380845
18 39.317716
19 39.289468
20 39.092090
21 39.067866
22 39.017137
23 38.598187
24 38.401551
25 38.137322
26 38.137057
27 37.891652
28 37.774633
29 37.710561
30 37.695967
31 37.654027
32 37.591079
33 37.556846
34 37.519251
35 37.450820
36 37.445030
37 37.366941
38 37.323215
39 37.299829
40 37.252163
41 37.223751
42 36.842228
43 36.839361
44 36.755496
45 36.636876
46 36.634472
47 36.617107
48 36.616066
49 36.519703
50 36.418216
51 36.394574
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #47 of 51
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #47 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.152 0.174 0.756 +13.59 4.02 0 2 47.12/ 49.31
2 5 0.258 0.727 0.131 +11.77 3.76 13 1 44.46/ 44.46
3 1 0.820 0.452 0.973 +11.24 4.34 12 2 50.36/ 50.36
#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 $$
1 13.590080 2
2 11.767103 1
3 11.244798 2
$$
SET #6 of 12 TRIAL #48 of 51
----------------------------
Search Euler = 236.0 49.2 210.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5434
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.41226 (10.10)
Highest Score (Z-score): 48.4439 (4.06)
Lowest Score (Z-score): -35.0251 (-4.20)
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 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 0.406 0.970 0.997 49.6951 4.19
2 0.406 0.972 0.996 49.5144 4.17
3 0.118 0.448 0.985 46.1958 3.84
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.695084
2 49.514352
3 46.195823
4 46.010836
5 44.703353
6 44.487718
7 44.259104
8 43.797287
9 43.677448
10 43.594344
11 43.397074
12 42.821379
13 42.408652
14 41.862226
15 41.490365
16 41.274401
17 41.267635
18 41.144284
19 40.970747
20 40.964195
21 40.859058
22 40.512219
23 40.461981
24 40.131142
25 39.929143
26 39.640305
27 39.572771
28 39.486963
29 39.278212
30 39.244455
31 38.934001
32 38.528316
33 37.995764
34 37.799340
35 37.750329
36 37.724129
37 37.714154
38 37.617479
39 37.601278
40 37.541566
41 37.524233
42 37.444010
43 37.407610
44 37.396429
45 37.391332
46 37.280883
47 37.246091
48 37.217311
49 37.184267
50 37.182036
51 37.115746
52 37.033697
53 36.979608
54 36.920137
55 36.823730
56 36.723278
57 36.720444
58 36.676873
59 36.663384
60 36.603439
61 36.580434
62 36.563430
63 36.512013
64 36.489749
65 36.470519
66 36.437327
67 36.399391
68 36.371991
69 36.365815
70 36.320183
71 36.285695
72 36.250142
73 36.194619
74 35.980247
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #48 of 51
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #48 of 51
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.351 0.973 0.512 +13.63 3.82 0 1 46.01/ 46.01
2 5 0.841 0.905 0.558 +11.65 3.69 10 4 44.70/ 44.70
3 1 0.406 0.970 0.997 +9.67 4.19 13 2 49.70/ 49.70
#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 $$
1 13.627910 1
2 11.647587 4
3 9.669963 2
$$
SET #6 of 12 TRIAL #49 of 51
----------------------------
Search Euler = 229.6 65.2 198.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.2474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.12299 (10.35)
Highest Score (Z-score): 52.186 (4.55)
Lowest Score (Z-score): -33.7675 (-3.76)
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 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 0.351 0.996 0.512 53.3684 4.66
2 0.202 0.287 0.921 50.2061 4.36
3 0.204 0.539 0.990 49.6877 4.31
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.368392
2 50.206145
3 49.687723
4 49.679179
5 48.628132
6 46.973925
7 44.668863
8 43.511030
9 43.354657
10 42.923411
11 42.280356
12 42.123260
13 42.081595
14 42.046338
15 41.877152
16 41.192911
17 41.154309
18 41.104963
19 41.000628
20 40.963125
21 40.927721
22 40.920721
23 39.504548
24 39.096364
25 39.038610
26 38.908506
27 38.896800
28 38.863663
29 38.632523
30 38.625003
31 38.583295
32 38.559314
33 38.493574
34 38.448493
35 38.401645
36 37.893644
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #49 of 51
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #49 of 51
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.351 0.996 0.512 +21.58 4.66 0 1 53.37/ 53.37
2 3 0.204 0.539 0.990 +17.30 4.31 14 2 49.69/ 49.69
3 2 0.202 0.287 0.921 +14.05 4.36 13 1 50.21/ 50.21
#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 $$
1 21.576465 1
2 17.303408 2
3 14.054608 1
$$
SET #6 of 12 TRIAL #50 of 51
----------------------------
Search Euler = 227.5 51.4 214.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.68574 (10.36)
Highest Score (Z-score): 55.0508 (4.86)
Lowest Score (Z-score): -46.2042 (-4.91)
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 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 0.412 0.977 0.988 55.8656 4.94
2 0.411 0.976 0.987 55.4582 4.90
3 0.358 0.987 0.508 47.2006 4.10
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.865587
2 55.458198
3 47.200594
4 46.168249
5 45.960855
6 45.059164
7 42.884562
8 42.073154
9 41.657459
10 41.548463
11 41.479204
12 41.343160
13 40.706566
14 40.366325
15 40.259067
16 40.202745
17 40.168121
18 39.770176
19 39.602607
20 39.335331
21 39.283856
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #50 of 51
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #50 of 51
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.358 0.987 0.508 +13.17 4.10 0 1 47.20/ 47.20
2 1 0.412 0.977 0.988 +13.00 4.94 13 2 55.87/ 55.87
3 6 0.239 0.965 0.488 +10.05 3.90 2 2 45.06/ 45.06
#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 $$
1 13.169497 1
2 12.997898 2
3 10.047112 2
$$
SET #6 of 12 TRIAL #51 of 51
----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.9468
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.34896 (10.18)
Highest Score (Z-score): 52.2478 (4.41)
Lowest Score (Z-score): -41.9025 (-4.84)
Finding symmetry equivalents...
Done
744 unique interpolated peaks in FTF
Storing points...
Done
744 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.470 0.468 0.158 52.8817 4.47
2 0.511 0.953 0.013 49.2204 4.11
3 0.510 0.951 0.011 49.1728 4.11
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.881650
2 49.220389
3 49.172793
4 48.745004
5 48.530940
6 48.334506
7 47.956849
8 47.856793
9 47.799025
10 45.915224
11 44.612794
12 43.306824
13 42.314788
14 42.156935
15 42.111602
16 42.066825
17 42.041120
18 41.762103
19 41.742766
20 41.644529
21 41.606149
22 41.450405
23 41.341434
24 41.223299
25 41.222217
26 40.825476
27 40.802149
28 40.706842
29 40.579769
30 40.565829
31 40.356188
32 40.264679
33 40.179041
34 40.174694
35 40.160652
36 39.985044
37 39.957357
38 39.767575
39 39.418074
40 39.276945
41 39.275765
42 38.850019
43 38.836428
44 38.740572
45 38.720224
46 38.554137
47 38.530575
48 38.453467
49 38.307126
50 38.205761
51 38.204238
52 38.201118
53 38.200473
54 38.158229
55 38.148352
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 12 TRIAL #51 of 51
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 12 TRIAL #51 of 51
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.470 0.468 0.158 +15.55 4.47 0 1 52.88/ 52.88
2 6 0.820 0.486 0.015 +13.22 4.03 8 1 48.33/ 48.33
3 12 0.558 0.506 0.980 +12.44 3.53 5 1 43.31/ 43.31
#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 $$
1 15.553490 1
2 13.222241 1
3 12.444309 1
$$
-----------------------------
TRANSLATION FUNCTION #7 OF 12
-----------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Set #7: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
This TF set has 43 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 320.5 43.2 316.2 autoMR
2 63.3 75.2 190.5 autoMR
3 297.6 104.2 9.1 autoMR
4 313.0 47.9 323.5 autoMR
5 118.4 118.0 8.3 autoMR
6 55.8 70.8 196.0 autoMR
7 117.8 109.8 11.8 autoMR
8 310.5 40.9 324.2 autoMR
9 115.5 107.6 0.7 autoMR
10 243.5 67.4 188.0 autoMR
11 67.2 66.8 186.6 autoMR
12 237.1 63.9 195.9 autoMR
13 294.1 99.9 3.3 autoMR
14 49.3 132.9 149.8 autoMR
15 244.7 62.5 192.7 autoMR
16 222.1 135.8 137.3 autoMR
17 131.7 126.3 21.3 autoMR
18 223.6 29.8 218.5 autoMR
19 131.6 134.3 35.3 autoMR
20 231.3 58.8 200.0 autoMR
21 118.4 114.8 359.1 autoMR
22 232.5 134.3 153.4 autoMR
23 51.3 58.8 200.0 autoMR
24 59.5 99.1 167.0 autoMR
25 130.4 129.9 29.0 autoMR
26 233.2 52.2 200.9 autoMR
27 118.9 120.9 17.7 autoMR
28 232.7 47.7 206.8 autoMR
29 48.3 48.8 209.1 autoMR
30 42.8 135.3 134.3 autoMR
31 220.6 137.4 143.0 autoMR
32 330.5 44.4 307.9 autoMR
33 135.5 47.6 324.3 autoMR
34 227.5 51.4 214.5 autoMR
35 137.2 130.0 28.8 autoMR
36 130.2 126.9 35.2 autoMR
37 247.5 55.6 192.6 autoMR
38 125.1 124.0 10.3 autoMR
39 224.5 43.4 213.3 autoMR
40 251.0 66.3 185.2 autoMR
41 224.4 36.7 215.5 autoMR
42 242.2 80.3 186.8 autoMR
43 36.5 43.7 228.8 autoMR
SET #7 of 12 TRIAL #1 of 43
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8203
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8941 (10.05)
Highest Score (Z-score): 68.9204 (4.98)
Lowest Score (Z-score): -23.4176 (-4.21)
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 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 0.011 0.980 0.518 70.1335 5.10
2 0.653 0.517 0.852 64.4410 4.53
3 0.786 0.484 0.979 63.5514 4.44
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.133533
2 64.440965
3 63.551437
4 63.326484
5 60.145900
6 60.076498
7 59.973397
8 58.463547
9 58.329340
10 55.900642
11 55.704157
12 55.679925
13 55.272060
14 54.267814
15 53.718448
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #1 of 43
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #1 of 43
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.011 0.980 0.518 +35.77 5.10 0 1 70.13/ 70.13
2 2 0.653 0.517 0.852 +29.48 4.53 13 1 64.44/ 64.44
3 3 0.786 0.484 0.979 +28.75 4.44 15 2 63.55/ 63.55
#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 $$
1 35.770503 1
2 29.478927 1
3 28.749648 2
$$
SET #7 of 12 TRIAL #2 of 43
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.8828
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8745 (10.61)
Highest Score (Z-score): 69.5014 (4.96)
Lowest Score (Z-score): -35.7673 (-4.96)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.928 0.961 0.537 70.6048 5.06
2 0.929 0.962 0.537 70.3471 5.04
3 0.410 0.664 0.546 59.8942 4.05
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.604767
2 70.347095
3 59.894225
4 59.764882
5 59.529020
6 59.402102
7 58.614462
8 58.449149
9 57.603875
10 56.416568
11 55.413756
12 53.751128
13 53.694845
14 53.615980
15 53.441381
16 53.237270
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #2 of 43
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #2 of 43
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.928 0.961 0.537 +32.95 5.06 0 2 70.60/ 70.60
2 10 0.438 0.973 0.077 +19.43 3.73 15 2 56.42/ 58.45
3 13 0.049 0.876 0.204 +19.25 3.47 10 1 53.69/ 53.69
#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 $$
1 32.953230 2
2 19.431674 2
3 19.248755 1
$$
SET #7 of 12 TRIAL #3 of 43
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7545
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1576 (10.30)
Highest Score (Z-score): 63.2653 (4.77)
Lowest Score (Z-score): -27.925 (-4.09)
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 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 0.005 0.030 0.498 64.1727 4.86
2 0.005 0.033 0.499 64.1113 4.85
3 0.552 0.079 0.863 58.5692 4.31
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.172670
2 64.111318
3 58.569211
4 57.823571
5 57.438559
6 57.114251
7 54.801049
8 53.966728
9 53.577073
10 51.933072
11 51.763996
12 51.579598
13 51.372234
14 51.033940
15 50.787519
16 50.465320
17 50.295701
18 49.216747
19 48.951018
20 48.780954
21 48.209164
22 47.943708
23 47.933647
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #3 of 43
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #3 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.005 0.033 0.499 +25.60 4.85 0 2 64.11/ 64.17
2 5 0.450 0.558 0.002 +23.57 4.20 14 2 57.44/ 57.44
3 3 0.552 0.079 0.863 +22.18 4.31 14 2 58.57/ 58.57
#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 $$
1 25.596470 2
2 23.566993 2
3 22.179913 2
$$
SET #7 of 12 TRIAL #4 of 43
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.6985
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3632 (9.90)
Highest Score (Z-score): 62.3632 (4.45)
Lowest Score (Z-score): -19.1766 (-3.79)
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 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 0.012 0.979 0.518 63.3438 4.54
2 0.802 0.492 0.993 61.0625 4.31
3 0.061 0.749 0.423 56.8641 3.89
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.343849
2 61.062523
3 56.864089
4 56.855891
5 56.653972
6 56.529049
7 55.466527
8 54.941129
9 53.457507
10 53.218875
11 52.524813
12 52.400417
13 51.669960
14 51.184417
15 50.553799
16 50.499295
17 50.475446
18 50.059035
19 50.036128
20 49.872309
21 49.771971
22 49.734454
23 49.574747
24 49.399175
25 49.227862
26 48.824249
27 48.810175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #4 of 43
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #4 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.802 0.492 0.993 +26.53 4.31 0 1 61.06/ 61.06
2 1 0.012 0.979 0.518 +26.28 4.54 14 1 63.34/ 63.34
3 5 0.661 0.528 0.845 +22.92 3.87 5 1 56.65/ 56.65
#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 $$
1 26.525947 1
2 26.276126 1
3 22.921575 1
$$
SET #7 of 12 TRIAL #5 of 43
---------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7538 (10.07)
Highest Score (Z-score): 58.087 (4.20)
Lowest Score (Z-score): -21.4635 (-3.69)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.061 0.506 0.973 58.5369 4.25
2 0.264 0.494 0.965 57.6133 4.16
3 0.237 0.811 0.805 57.0048 4.10
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.536940
2 57.613319
3 57.004800
4 56.899717
5 56.897652
6 56.776749
7 56.348587
8 56.103966
9 55.741340
10 53.869996
11 53.218206
12 53.013869
13 53.006718
14 53.005471
15 51.215060
16 51.049171
17 49.975677
18 49.912270
19 49.828462
20 49.762278
21 49.744714
22 49.713927
23 49.691600
24 49.656325
25 49.565914
26 49.302017
27 49.058840
28 48.999713
29 48.726197
30 48.291788
31 48.041652
32 47.833215
33 47.619389
34 47.143660
35 46.985057
36 46.905818
37 46.905156
38 46.867932
39 46.824224
40 46.664758
41 46.391023
42 46.351051
43 46.301566
44 46.134773
45 46.055079
46 45.961367
47 45.859049
48 45.716451
49 45.666877
50 45.590473
51 45.561679
52 45.474029
53 45.393509
54 45.375056
55 45.317891
56 45.269440
57 45.247784
58 45.183706
59 45.183690
60 45.151796
61 45.102119
62 45.098203
63 45.061230
64 44.944773
65 44.908040
66 44.772698
67 44.758598
68 44.746599
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #5 of 43
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #5 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 10 0.515 0.489 0.983 +22.35 3.78 0 2 53.87/ 53.87
2 2 0.264 0.494 0.965 +21.47 4.16 5 1 57.61/ 57.61
3 3 0.237 0.811 0.805 +19.75 4.10 12 1 57.00/ 57.00
#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 $$
1 22.347403 2
2 21.466837 1
3 19.749398 1
$$
SET #7 of 12 TRIAL #6 of 43
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.7109
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2272 (10.65)
Highest Score (Z-score): 60.8778 (4.48)
Lowest Score (Z-score): -37.0904 (-4.73)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.915 0.957 0.528 61.3389 4.52
2 0.498 0.019 0.493 55.9465 4.01
3 0.496 0.018 0.492 55.8788 4.01
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.338889
2 55.946490
3 55.878755
4 55.664250
5 55.417031
6 55.414947
7 55.086027
8 55.086014
9 54.418477
10 54.304772
11 53.975324
12 53.874964
13 53.055284
14 52.845297
15 52.800971
16 52.269968
17 52.092635
18 52.043608
19 51.966141
20 51.178423
21 50.602364
22 50.215699
23 49.320318
24 48.829827
25 48.744465
26 48.690995
27 48.503168
28 48.465317
29 48.419510
30 47.586567
31 47.373141
32 47.369108
33 46.925115
34 46.812910
35 45.899584
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #6 of 43
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #6 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.957 0.528 +23.16 4.52 0 1 61.34/ 61.34
2 7 0.270 0.060 0.047 +17.57 3.93 14 1 55.09/ 55.09
3 9 0.488 0.341 0.167 +16.28 3.87 13 2 54.42/ 54.42
#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 $$
1 23.163523 1
2 17.569054 1
3 16.284265 2
$$
SET #7 of 12 TRIAL #7 of 43
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.1072
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8948 (10.22)
Highest Score (Z-score): 57.6525 (4.18)
Lowest Score (Z-score): -25.0316 (-3.91)
Finding symmetry equivalents...
Done
687 unique interpolated peaks in FTF
Storing points...
Done
687 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.052 0.508 0.979 58.0602 4.22
2 0.050 0.506 0.978 57.7599 4.19
3 0.529 0.496 0.994 57.4588 4.16
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.060189
2 57.759939
3 57.458800
4 57.069262
5 57.028585
6 56.511385
7 56.291191
8 55.892417
9 55.534853
10 54.779954
11 54.745523
12 54.434370
13 54.196149
14 53.800190
15 53.463841
16 53.006895
17 51.465292
18 51.057411
19 50.943137
20 50.797546
21 50.248988
22 50.018902
23 49.735932
24 49.647377
25 49.573841
26 49.409288
27 49.184028
28 49.091475
29 49.044764
30 48.905413
31 48.804439
32 48.465586
33 48.158544
34 48.117548
35 48.009100
36 47.763784
37 47.564293
38 47.139164
39 46.671990
40 46.644873
41 46.633389
42 46.301310
43 46.072893
44 45.584771
45 45.527396
46 45.525141
47 45.442409
48 45.406517
49 45.371130
50 45.336550
51 45.175647
52 45.167968
53 45.109057
54 44.659515
55 44.584779
56 44.574205
57 44.533457
58 44.493733
59 44.439874
60 44.331451
61 44.073131
62 44.049015
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #7 of 43
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #7 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.529 0.496 0.994 +22.08 4.16 0 1 57.46/ 57.46
2 9 0.043 0.280 0.863 +21.36 3.98 9 1 55.53/ 55.53
3 7 0.268 0.505 0.969 +20.16 4.05 6 2 56.29/ 56.29
#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 $$
1 22.075439 1
2 21.362295 1
3 20.157618 2
$$
SET #7 of 12 TRIAL #8 of 43
---------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.973
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4707 (10.08)
Highest Score (Z-score): 57.485 (4.17)
Lowest Score (Z-score): -22.0598 (-3.72)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.650 0.520 0.848 57.7848 4.20
2 0.336 0.826 0.697 56.7277 4.09
3 0.674 0.253 0.301 56.3101 4.05
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.784787
2 56.727659
3 56.310062
4 56.278946
5 54.687851
6 54.390450
7 54.260681
8 54.241898
9 53.047289
10 52.994358
11 52.553354
12 52.540400
13 52.483415
14 52.210897
15 52.191832
16 52.000756
17 51.887783
18 50.008077
19 49.826545
20 49.707705
21 48.538472
22 48.528698
23 48.372292
24 48.303117
25 48.003358
26 47.429796
27 47.410130
28 47.309421
29 47.029404
30 47.029102
31 46.969794
32 46.899660
33 46.560863
34 45.845007
35 45.695904
36 45.647959
37 45.407881
38 45.355677
39 45.329480
40 45.206859
41 45.061827
42 45.056273
43 45.014868
44 44.943794
45 44.853094
46 44.749383
47 44.615205
48 44.609951
49 44.568392
50 44.541162
51 44.507043
52 44.493967
53 44.297045
54 44.152273
55 44.121435
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #8 of 43
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #8 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.650 0.520 0.848 +24.46 4.20 0 1 57.78/ 57.78
2 8 0.802 0.489 0.985 +20.82 3.85 5 4 54.24/ 54.24
3 3 0.674 0.253 0.301 +20.55 4.05 15 2 56.31/ 56.31
#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 $$
1 24.460909 1
2 20.821051 4
3 20.546404 2
$$
SET #7 of 12 TRIAL #9 of 43
---------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7215
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5394 (10.26)
Highest Score (Z-score): 59.212 (4.45)
Lowest Score (Z-score): -25.1277 (-3.77)
Finding symmetry equivalents...
Done
642 unique interpolated peaks in FTF
Storing points...
Done
642 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.048 0.506 0.978 60.2070 4.55
2 0.047 0.505 0.978 60.0869 4.54
3 0.279 0.838 0.703 56.7889 4.22
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.206974
2 60.086905
3 56.788930
4 55.150629
5 55.085106
6 53.287244
7 53.246443
8 50.939027
9 50.786948
10 49.198718
11 48.015061
12 47.725676
13 47.680099
14 47.625532
15 47.107094
16 46.998959
17 46.275028
18 46.252196
19 46.191044
20 45.966175
21 45.965600
22 45.854810
23 45.671464
24 45.584443
25 45.403470
26 45.370212
27 45.326035
28 45.226438
29 45.096448
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #9 of 43
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #9 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.048 0.506 0.978 +23.34 4.55 0 2 60.21/ 60.21
2 3 0.279 0.838 0.703 +21.89 4.22 11 1 56.79/ 56.79
3 5 0.309 0.016 0.946 +16.50 4.05 10 2 55.09/ 55.15
#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 $$
1 23.338516 2
2 21.888362 1
3 16.499373 2
$$
SET #7 of 12 TRIAL #10 of 43
----------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6366
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3665 (9.89)
Highest Score (Z-score): 55.8698 (4.10)
Lowest Score (Z-score): -22.472 (-3.83)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.354 0.988 0.919 56.7521 4.18
2 0.386 0.255 0.942 54.9737 4.01
3 0.096 0.021 0.509 51.4764 3.65
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.752148
2 54.973693
3 51.476432
4 51.378463
5 50.574156
6 50.569085
7 50.508657
8 50.123682
9 50.006035
10 48.954736
11 48.875204
12 48.558870
13 48.242763
14 47.919415
15 47.737398
16 47.682842
17 47.470235
18 47.467623
19 47.359000
20 47.313361
21 47.217449
22 47.153141
23 46.539807
24 46.218131
25 46.047888
26 45.967517
27 45.909987
28 45.509604
29 45.337235
30 45.331710
31 45.176383
32 44.995720
33 44.844617
34 44.713892
35 44.624045
36 44.594790
37 44.553666
38 44.546816
39 44.444502
40 44.440542
41 44.325513
42 44.320634
43 44.312102
44 44.297735
45 44.193642
46 44.092812
47 43.842665
48 43.828984
49 43.827041
50 43.826403
51 43.809698
52 43.794538
53 43.715791
54 43.625097
55 43.581602
56 43.562533
57 43.562294
58 43.488817
59 43.474889
60 43.404583
61 43.393838
62 43.312642
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #10 of 43
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #10 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.386 0.255 0.942 +20.32 4.01 0 1 54.97/ 54.97
2 4 0.096 0.024 0.509 +18.55 3.64 11 2 51.38/ 51.48
3 1 0.354 0.988 0.919 +18.09 4.18 5 1 56.75/ 56.75
#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 $$
1 20.324004 1
2 18.553161 2
3 18.087321 1
$$
SET #7 of 12 TRIAL #11 of 43
----------------------------
Search Euler = 67.2 66.8 186.6, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.695
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4231 (10.57)
Highest Score (Z-score): 66.1073 (5.27)
Lowest Score (Z-score): -35.0065 (-4.30)
Finding symmetry equivalents...
Done
706 unique interpolated peaks in FTF
Storing points...
Done
706 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.505 0.051 0.519 67.1664 5.37
2 0.944 0.974 0.532 57.1280 4.42
3 0.025 0.977 0.066 50.4055 3.78
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 67.166429
2 57.128007
3 50.405549
4 49.954940
5 49.799685
6 49.653285
7 49.450387
8 48.978206
9 48.797757
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #11 of 43
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #11 of 43
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.505 0.051 0.519 +21.51 5.37 0 1 67.17/ 67.17
2 2 0.944 0.974 0.532 +18.63 4.42 10 1 57.13/ 57.13
3 4 0.741 0.441 0.900 +16.12 3.74 11 1 49.95/ 49.95
#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 $$
1 21.507007 1
2 18.633347 1
3 16.118408 1
$$
SET #7 of 12 TRIAL #12 of 43
----------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0557
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5141 (10.09)
Highest Score (Z-score): 56.1289 (4.32)
Lowest Score (Z-score): -32.6105 (-4.47)
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 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 0.073 0.016 0.497 56.6173 4.37
2 0.075 0.017 0.497 56.6060 4.37
3 0.110 0.035 0.961 51.8135 3.90
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.617277
2 56.605985
3 51.813521
4 51.780148
5 51.732388
6 51.074506
7 50.536764
8 49.988337
9 49.759611
10 48.696600
11 48.437512
12 48.268231
13 47.931491
14 46.905925
15 46.791094
16 46.616767
17 46.602509
18 46.396051
19 46.376806
20 46.304395
21 45.885521
22 45.747711
23 45.692712
24 45.613851
25 45.122809
26 44.723504
27 44.637089
28 44.442104
29 44.278655
30 44.170891
31 44.158125
32 43.895806
33 43.672240
34 43.635776
35 43.569756
36 43.222531
37 43.090271
38 42.928402
39 42.891528
40 42.880720
41 42.837358
42 42.773542
43 42.736998
44 42.666753
45 42.660989
46 42.595174
47 42.494541
48 42.340629
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #12 of 43
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #12 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.073 0.016 0.497 +23.31 4.37 0 2 56.62/ 56.62
2 6 0.094 0.528 0.985 +16.60 3.82 15 1 51.07/ 51.07
3 7 0.398 0.331 0.181 +15.49 3.77 12 1 50.54/ 50.54
#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 $$
1 23.305202 2
2 16.598777 1
3 15.491898 1
$$
SET #7 of 12 TRIAL #13 of 43
----------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.13
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0331 (10.06)
Highest Score (Z-score): 58.6138 (4.63)
Lowest Score (Z-score): -27.6227 (-3.94)
Finding symmetry equivalents...
Done
722 unique interpolated peaks in FTF
Storing points...
Done
722 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.998 0.021 0.497 59.5256 4.72
2 0.452 0.549 0.999 54.0397 4.18
3 0.454 0.548 0.999 53.5520 4.13
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.525554
2 54.039656
3 53.552008
4 51.829436
5 50.873354
6 50.678049
7 50.390140
8 50.321151
9 49.998752
10 49.011814
11 48.315508
12 48.136495
13 48.075299
14 47.827587
15 47.815238
16 46.376052
17 45.356316
18 45.300144
19 45.059832
20 44.952439
21 44.765643
22 44.568514
23 44.539242
24 44.477638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #13 of 43
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #13 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.452 0.549 0.999 +19.78 4.18 0 2 54.04/ 54.04
2 1 0.998 0.021 0.497 +19.08 4.72 14 1 59.53/ 59.53
3 7 0.895 0.603 0.747 +15.50 3.81 12 1 50.39/ 50.39
#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 $$
1 19.775466 2
2 19.083464 1
3 15.501982 1
$$
SET #7 of 12 TRIAL #14 of 43
----------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.061 (9.99)
Highest Score (Z-score): 57.2343 (4.42)
Lowest Score (Z-score): -23.5625 (-3.67)
Finding symmetry equivalents...
Done
668 unique interpolated peaks in FTF
Storing points...
Done
668 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.444 0.049 0.949 57.6896 4.47
2 0.878 0.996 0.502 56.1758 4.32
3 0.751 0.354 0.698 52.2527 3.92
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.689559
2 56.175772
3 52.252711
4 51.774089
5 49.363701
6 49.324212
7 48.163158
8 48.149282
9 47.177056
10 47.169316
11 46.809818
12 46.608165
13 46.402214
14 45.861286
15 45.616659
16 45.610272
17 45.520121
18 45.438561
19 45.438347
20 44.628820
21 44.619914
22 44.331246
23 44.295482
24 44.025883
25 43.932962
26 43.485203
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #14 of 43
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #14 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.878 0.996 0.502 +21.55 4.32 0 1 56.18/ 56.18
2 1 0.444 0.049 0.949 +18.51 4.47 16 1 57.69/ 57.69
3 3 0.751 0.354 0.698 +17.88 3.92 10 2 52.25/ 52.25
#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 $$
1 21.545221 1
2 18.510718 1
3 17.879455 2
$$
SET #7 of 12 TRIAL #15 of 43
----------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6318
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3662 (10.01)
Highest Score (Z-score): 54.1201 (4.27)
Lowest Score (Z-score): -33.0328 (-4.43)
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 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 0.352 0.996 0.914 54.5642 4.31
2 0.348 0.991 0.913 54.2583 4.28
3 0.070 0.009 0.496 50.5202 3.91
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.564226
2 54.258298
3 50.520241
4 50.503961
5 49.200910
6 47.772911
7 45.973158
8 45.699402
9 45.532816
10 45.371081
11 45.249314
12 44.841748
13 44.790956
14 44.632856
15 44.153244
16 43.813709
17 43.277533
18 43.192271
19 43.186842
20 43.127425
21 43.107125
22 43.077345
23 42.882699
24 42.873789
25 42.807897
26 42.606819
27 42.567605
28 42.557134
29 42.440989
30 42.388822
31 42.049542
32 42.020961
33 42.016152
34 41.570590
35 41.556536
36 41.276269
37 41.224686
38 41.125351
39 41.100041
40 41.044981
41 40.964829
42 40.864342
43 40.790394
44 40.677768
45 40.664721
46 40.627139
47 40.609381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #15 of 43
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #15 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.071 0.010 0.496 +18.29 3.91 0 2 50.50/ 50.52
2 1 0.352 0.996 0.914 +16.84 4.31 12 2 54.56/ 54.56
3 5 0.115 0.024 0.962 +13.01 3.78 12 1 49.20/ 49.20
#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 $$
1 18.292673 2
2 16.842318 2
3 13.012744 1
$$
SET #7 of 12 TRIAL #16 of 43
----------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.1193
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1204 (10.14)
Highest Score (Z-score): 53.1313 (4.14)
Lowest Score (Z-score): -35.5033 (-4.60)
Finding symmetry equivalents...
Done
690 unique interpolated peaks in FTF
Storing points...
Done
690 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.984 0.853 0.683 53.3139 4.16
2 0.481 0.343 0.188 51.1267 3.95
3 0.480 0.344 0.189 51.0452 3.94
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.313917
2 51.126717
3 51.045206
4 50.899014
5 47.585495
6 46.023551
7 45.679682
8 45.567062
9 44.839385
10 44.539121
11 43.687028
12 43.441615
13 43.171434
14 42.986127
15 42.732956
16 42.665199
17 42.647849
18 42.449936
19 42.366066
20 41.997395
21 41.988431
22 41.823171
23 41.158067
24 40.972919
25 40.972292
26 40.817844
27 40.609338
28 40.577980
29 40.548067
30 40.334093
31 40.245604
32 40.161789
33 39.992076
34 39.917275
35 39.763969
36 39.619511
37 39.615674
38 39.615599
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #16 of 43
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #16 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.984 0.853 0.683 +16.67 4.16 0 1 53.31/ 53.31
2 2 0.481 0.343 0.188 +16.50 3.95 14 2 51.13/ 51.13
3 4 0.985 0.511 0.989 +12.89 3.92 12 1 50.90/ 50.90
#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 $$
1 16.670367 1
2 16.502444 2
3 12.893264 1
$$
SET #7 of 12 TRIAL #17 of 43
----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4744
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5561 (9.89)
Highest Score (Z-score): 54.4415 (4.23)
Lowest Score (Z-score): -23.773 (-3.67)
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 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 0.696 0.019 0.635 55.2284 4.31
2 0.653 0.506 0.478 52.8490 4.07
3 0.650 0.504 0.477 52.7799 4.07
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.228365
2 52.849008
3 52.779861
4 51.763327
5 50.387921
6 49.339498
7 48.894907
8 48.562710
9 48.559015
10 47.615690
11 47.289909
12 47.147908
13 47.044623
14 46.019482
15 45.742603
16 45.724762
17 45.655829
18 45.532580
19 45.474906
20 45.408938
21 45.337266
22 45.162586
23 44.891793
24 44.631750
25 44.559049
26 44.520485
27 44.389522
28 44.351640
29 44.266078
30 44.191151
31 44.098527
32 43.976837
33 43.870425
34 43.811233
35 43.519914
36 43.490758
37 43.490044
38 43.478999
39 43.475593
40 43.451278
41 43.427875
42 43.290957
43 43.286818
44 43.280743
45 43.252901
46 43.136733
47 43.038565
48 43.009893
49 42.973621
50 42.956579
51 42.929798
52 42.878777
53 42.769861
54 42.387167
55 42.300636
56 42.275918
57 42.228002
58 42.162872
59 42.147375
60 42.147028
61 42.014899
62 41.899615
63 41.715873
64 41.602745
65 41.380432
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #17 of 43
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #17 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.650 0.504 0.477 +20.02 4.07 0 2 52.78/ 52.85
2 1 0.696 0.019 0.635 +16.38 4.31 10 1 55.23/ 55.23
3 4 0.060 0.510 0.971 +14.13 3.96 15 1 51.76/ 51.76
#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 $$
1 20.024439 2
2 16.382523 1
3 14.132355 1
$$
SET #7 of 12 TRIAL #18 of 43
----------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.5447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0436 (10.20)
Highest Score (Z-score): 56.21 (4.33)
Lowest Score (Z-score): -28.8947 (-4.01)
Finding symmetry equivalents...
Done
748 unique interpolated peaks in FTF
Storing points...
Done
748 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.406 0.043 0.042 57.0076 4.41
2 0.391 0.024 0.034 55.5420 4.26
3 0.693 0.465 0.828 50.3197 3.75
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.007572
2 55.542045
3 50.319701
4 50.018146
5 48.386216
6 48.316004
7 48.240310
8 47.961635
9 47.214734
10 46.152947
11 46.031553
12 45.313665
13 45.117070
14 44.696820
15 44.606122
16 44.542229
17 44.505974
18 44.474044
19 44.460137
20 43.957763
21 43.947320
22 43.879902
23 43.865680
24 43.676671
25 43.640545
26 43.509502
27 43.474449
28 43.474407
29 43.447566
30 43.444604
31 43.259993
32 43.235073
33 43.073012
34 43.072098
35 43.040515
36 43.017196
37 42.966782
38 42.700835
39 42.603903
40 42.423240
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #18 of 43
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #18 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.406 0.043 0.042 +20.61 4.41 0 2 57.01/ 57.01
2 3 0.693 0.465 0.828 +13.41 3.75 11 2 50.32/ 50.32
3 6 0.546 0.688 0.993 +13.36 3.56 9 1 48.32/ 48.32
#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 $$
1 20.610145 2
2 13.411997 2
3 13.358832 1
$$
SET #7 of 12 TRIAL #19 of 43
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6463
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.76233 (10.39)
Highest Score (Z-score): 52.2165 (4.18)
Lowest Score (Z-score): -35.5438 (-4.27)
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 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 0.337 0.043 0.788 53.5304 4.31
2 0.337 0.043 0.788 53.3671 4.29
3 0.787 0.222 0.033 47.5003 3.73
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.530374
2 53.367105
3 47.500287
4 47.103068
5 46.172811
6 45.946491
7 45.757685
8 45.009266
9 44.605709
10 43.542449
11 43.450010
12 43.200407
13 42.946190
14 42.479317
15 41.508086
16 41.477305
17 41.272334
18 41.193821
19 41.148537
20 41.061062
21 41.055347
22 40.962538
23 40.814653
24 40.674992
25 40.381763
26 40.277717
27 40.256466
28 40.217492
29 40.062821
30 39.945377
31 39.841353
32 39.680942
33 39.646632
34 39.644250
35 39.457039
36 39.384664
37 39.309049
38 39.220367
39 39.111125
40 39.005929
41 38.995255
42 38.981839
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #19 of 43
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #19 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.337 0.043 0.788 +15.26 4.29 0 2 53.37/ 53.53
2 11 0.841 0.866 0.822 +10.41 3.34 9 4 43.45/ 43.54
3 4 0.399 0.516 0.017 +9.03 3.69 10 1 47.10/ 47.10
#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 $$
1 15.257974 2
2 10.405840 4
3 9.032144 1
$$
SET #7 of 12 TRIAL #20 of 43
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1867
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.8793 (10.21)
Highest Score (Z-score): 53.529 (4.28)
Lowest Score (Z-score): -33.8157 (-4.28)
Finding symmetry equivalents...
Done
727 unique interpolated peaks in FTF
Storing points...
Done
727 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.070 0.014 0.496 54.2168 4.34
2 0.068 0.013 0.495 53.9292 4.32
3 0.697 0.346 0.225 49.0662 3.84
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.216830
2 53.929184
3 49.066220
4 48.860592
5 46.569988
6 46.529389
7 46.360087
8 46.349990
9 46.166322
10 46.063630
11 46.061913
12 46.057704
13 46.051123
14 46.050688
15 45.618882
16 44.394579
17 44.386282
18 44.186474
19 44.143457
20 44.045285
21 43.997148
22 43.582088
23 43.516430
24 43.479268
25 43.188042
26 42.940504
27 42.864522
28 42.669940
29 42.447185
30 42.381067
31 42.284352
32 42.127825
33 42.013930
34 41.744035
35 41.568746
36 41.515720
37 41.434133
38 41.259000
39 41.213208
40 41.141616
41 41.126034
42 40.910890
43 40.874774
44 40.831888
45 40.730919
46 40.611908
47 40.552863
48 40.531217
49 40.477360
50 40.412731
51 40.370266
52 40.357612
53 40.300337
54 40.170276
55 40.154995
56 40.113468
57 40.106480
58 40.044329
59 39.938368
60 39.920580
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #20 of 43
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #20 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.070 0.014 0.496 +18.81 4.34 0 2 54.22/ 54.22
2 8 0.103 0.536 0.982 +11.34 3.57 15 1 46.35/ 46.35
3 15 0.867 0.138 0.259 +10.88 3.50 9 3 45.62/ 45.62
#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 $$
1 18.809905 2
2 11.339095 1
3 10.879025 3
$$
SET #7 of 12 TRIAL #21 of 43
----------------------------
Search Euler = 118.4 114.8 359.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5148
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.9751 (10.28)
Highest Score (Z-score): 55.9187 (4.57)
Lowest Score (Z-score): -28.8136 (-3.68)
Finding symmetry equivalents...
Done
713 unique interpolated peaks in FTF
Storing points...
Done
713 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.278 0.817 0.700 56.0645 4.58
2 0.278 0.817 0.701 55.9957 4.57
3 0.308 0.975 0.925 50.0476 4.00
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.064530
2 55.995698
3 50.047610
4 46.227068
5 45.683872
6 45.654615
7 45.652854
8 45.596446
9 45.556468
10 45.198566
11 44.960524
12 44.942013
13 44.499857
14 44.462337
15 43.920681
16 43.854155
17 43.660446
18 43.212672
19 43.185462
20 42.493051
21 42.445608
22 42.268823
23 42.152120
24 41.999281
25 41.906930
26 41.581078
27 41.561021
28 41.540702
29 41.449965
30 41.362065
31 41.143942
32 40.788587
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #21 of 43
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #21 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.278 0.817 0.701 +20.33 4.57 0 2 56.00/ 56.06
2 3 0.308 0.975 0.925 +16.24 4.00 6 1 50.05/ 50.05
3 7 0.209 0.745 0.102 +10.32 3.57 11 1 45.65/ 45.65
#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 $$
1 20.332178 2
2 16.239490 1
3 10.317997 1
$$
SET #7 of 12 TRIAL #22 of 43
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7787
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9118 (10.16)
Highest Score (Z-score): 59.9017 (4.82)
Lowest Score (Z-score): -28.3526 (-3.87)
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 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 0.872 0.065 60.1776 4.85
2 0.513 0.868 0.062 60.0003 4.83
3 0.180 0.521 0.974 53.2355 4.17
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.177571
2 60.000252
3 53.235492
4 52.959791
5 50.330258
6 49.849305
7 49.573375
8 49.123297
9 49.085416
10 49.070633
11 49.061845
12 49.025331
13 48.866811
14 48.657492
15 48.172146
16 47.818008
17 47.730793
18 47.544303
19 47.490352
20 47.438342
21 47.356354
22 47.268587
23 46.913917
24 46.485128
25 45.689347
26 45.639965
27 45.507655
28 45.501628
29 45.313867
30 45.114875
31 44.917019
32 44.833234
33 44.585626
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #22 of 43
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #22 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.513 0.868 0.062 +26.27 4.83 0 2 60.00/ 60.18
2 3 0.180 0.521 0.974 +16.72 4.17 7 2 53.24/ 53.24
3 10 0.399 0.476 0.968 +15.38 3.76 7 4 49.07/ 49.85
#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 $$
1 26.268590 2
2 16.715349 2
3 15.376646 4
$$
SET #7 of 12 TRIAL #23 of 43
----------------------------
Search Euler = 51.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8015
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.26396 (10.06)
Highest Score (Z-score): 54.7442 (4.52)
Lowest Score (Z-score): -26.6525 (-3.57)
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 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 0.529 0.053 0.008 55.3444 4.58
2 0.529 0.054 0.010 55.2147 4.57
3 0.534 0.033 0.978 52.0380 4.25
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.344399
2 55.214698
3 52.038011
4 49.957507
5 49.887377
6 49.658579
7 48.602481
8 45.777671
9 44.839935
10 44.319191
11 44.120763
12 43.985412
13 43.648872
14 43.264754
15 43.087358
16 43.021219
17 42.999631
18 42.990262
19 42.905740
20 42.257347
21 42.129918
22 41.963282
23 41.923829
24 41.795752
25 41.500602
26 41.414068
27 41.317408
28 41.304430
29 41.185972
30 40.987489
31 40.824633
32 40.811000
33 40.575347
34 40.539099
35 40.535733
36 40.402562
37 40.393605
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #23 of 43
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #23 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.534 0.033 0.978 +17.88 4.25 0 1 52.04/ 52.04
2 1 0.529 0.053 0.008 +17.00 4.58 1 2 55.34/ 55.34
3 4 0.944 0.981 0.513 +16.90 4.04 16 4 49.96/ 49.96
#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 $$
1 17.876478 1
2 16.996168 2
3 16.900743 4
$$
SET #7 of 12 TRIAL #24 of 43
----------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.3024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.1461 (10.02)
Highest Score (Z-score): 52.2302 (4.30)
Lowest Score (Z-score): -32.3669 (-4.14)
Finding symmetry equivalents...
Done
722 unique interpolated peaks in FTF
Storing points...
Done
722 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.565 0.730 0.105 52.7255 4.35
2 0.563 0.728 0.104 52.6960 4.35
3 0.564 0.892 0.731 52.4046 4.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.725464
2 52.695963
3 52.404607
4 51.921805
5 50.872682
6 50.578744
7 47.449445
8 47.335072
9 47.265447
10 47.133871
11 46.813111
12 46.528993
13 45.787649
14 44.995211
15 44.552962
16 44.479380
17 44.435515
18 43.711162
19 43.435806
20 42.852040
21 42.430160
22 42.281286
23 42.178537
24 42.065039
25 41.848966
26 41.829386
27 41.803385
28 41.634640
29 40.879972
30 40.602651
31 40.591257
32 40.359754
33 40.160373
34 40.125194
35 39.971866
36 39.781521
37 39.527571
38 39.359701
39 39.188608
40 39.177590
41 39.176265
42 39.171181
43 39.138914
44 39.122217
45 39.117971
46 39.117798
47 39.097280
48 39.075835
49 39.052557
50 38.892848
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #24 of 43
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #24 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.567 0.894 0.732 +17.49 4.27 0 3 51.92/ 52.40
2 7 0.720 0.887 0.887 +15.88 3.82 5 2 47.45/ 47.45
3 8 0.568 0.509 0.021 +14.39 3.81 12 1 47.34/ 47.34
#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 $$
1 17.489171 3
2 15.877524 2
3 14.385354 1
$$
SET #7 of 12 TRIAL #25 of 43
----------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.13773 (10.28)
Highest Score (Z-score): 50.4959 (4.12)
Lowest Score (Z-score): -32.1326 (-3.92)
Finding symmetry equivalents...
Done
685 unique interpolated peaks in FTF
Storing points...
Done
685 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.340 0.047 0.782 51.5791 4.23
2 0.341 0.048 0.783 51.5573 4.22
3 0.534 0.856 0.819 48.3645 3.91
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.579116
2 51.557325
3 48.364473
4 48.206587
5 47.909146
6 47.862950
7 47.290897
8 47.224126
9 47.118896
10 47.078764
11 45.646329
12 45.602608
13 44.889076
14 44.589798
15 44.446782
16 44.439249
17 44.129265
18 43.355892
19 43.197163
20 43.190224
21 43.032058
22 42.845120
23 41.978961
24 41.874913
25 41.821411
26 41.627889
27 41.494228
28 41.452734
29 40.769159
30 40.106066
31 40.046333
32 40.033250
33 39.857729
34 39.733985
35 39.702828
36 39.611574
37 39.507382
38 39.457152
39 38.573632
40 38.531731
41 38.506949
42 38.178514
43 38.120867
44 37.950560
45 37.913268
46 37.912542
47 37.906723
48 37.693885
49 37.624489
50 37.500808
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #25 of 43
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #25 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 10 0.362 0.511 0.009 +13.31 3.79 0 2 47.08/ 47.22
2 1 0.340 0.047 0.782 +12.99 4.23 10 2 51.58/ 51.58
3 3 0.534 0.856 0.819 +12.73 3.91 9 2 48.36/ 48.36
#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 $$
1 13.311532 2
2 12.986591 2
3 12.726835 2
$$
SET #7 of 12 TRIAL #26 of 43
----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8991
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4914 (10.13)
Highest Score (Z-score): 56.9621 (4.59)
Lowest Score (Z-score): -34.1565 (-4.41)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.069 0.008 0.496 57.6713 4.66
2 0.859 0.135 0.257 51.4466 4.04
3 0.693 0.345 0.225 48.2245 3.72
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.671325
2 51.446582
3 48.224466
4 48.078468
5 47.952756
6 47.304175
7 45.209100
8 45.067776
9 44.434217
10 44.364592
11 44.303234
12 44.136845
13 43.834021
14 43.785421
15 43.766606
16 43.710466
17 43.656909
18 43.574929
19 43.189598
20 43.119137
21 43.075581
22 43.010601
23 42.984224
24 42.974748
25 42.856776
26 42.841324
27 42.799387
28 42.715835
29 42.658627
30 42.620003
31 42.348926
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #26 of 43
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #26 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.069 0.008 0.496 +22.60 4.66 0 1 57.67/ 57.67
2 2 0.859 0.135 0.257 +14.86 4.04 9 1 51.45/ 51.45
3 6 0.381 0.976 0.383 +10.24 3.63 8 1 47.30/ 47.30
#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 $$
1 22.600295 1
2 14.859870 1
3 10.239892 1
$$
SET #7 of 12 TRIAL #27 of 43
----------------------------
Search Euler = 118.9 120.9 17.7, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5405
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.30277 (10.01)
Highest Score (Z-score): 51.6199 (4.23)
Lowest Score (Z-score): -34.4902 (-4.37)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.213 0.809 0.814 52.3563 4.30
2 0.212 0.808 0.813 52.0742 4.27
3 0.097 0.555 0.971 50.4414 4.11
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.356330
2 52.074185
3 50.441427
4 50.382154
5 50.307066
6 50.144773
7 49.370298
8 48.657866
9 48.628432
10 47.952941
11 47.690773
12 47.677239
13 47.455083
14 46.903596
15 46.732478
16 46.431485
17 46.413786
18 46.167062
19 46.082788
20 45.789863
21 45.663330
22 43.471017
23 43.391467
24 42.914207
25 42.830787
26 42.090747
27 42.061299
28 42.053050
29 41.923948
30 41.830694
31 41.466262
32 41.049017
33 40.966175
34 40.846133
35 40.783947
36 40.680193
37 40.653693
38 40.544816
39 40.524676
40 39.462897
41 39.461332
42 39.416790
43 39.256488
44 39.184591
45 39.071844
46 39.024630
47 38.963114
48 38.826541
49 38.776325
50 38.762284
51 38.759012
52 38.741699
53 38.739535
54 38.683699
55 38.660183
56 38.562900
57 38.519990
58 38.396134
59 38.384040
60 38.366378
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #27 of 43
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #27 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.027 0.828 0.669 +16.08 4.00 0 4 49.37/ 50.14
2 1 0.213 0.809 0.814 +14.44 4.30 5 2 52.36/ 52.36
3 3 0.097 0.555 0.971 +13.55 4.11 11 3 50.44/ 50.44
#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 $$
1 16.080273 4
2 14.440130 2
3 13.553772 3
$$
SET #7 of 12 TRIAL #28 of 43
----------------------------
Search Euler = 232.7 47.7 206.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.84059 (10.26)
Highest Score (Z-score): 56.5974 (4.66)
Lowest Score (Z-score): -37.7973 (-4.55)
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 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 0.066 0.999 0.491 56.6285 4.66
2 0.406 0.330 0.009 50.6355 4.07
3 0.886 0.006 0.341 49.2892 3.94
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.628502
2 50.635537
3 49.289237
4 49.110574
5 48.577246
6 48.491592
7 48.092657
8 47.277479
9 47.111023
10 46.798623
11 45.931662
12 44.523697
13 44.192163
14 44.074476
15 44.054383
16 43.954955
17 43.597253
18 43.416372
19 43.073877
20 42.474798
21 42.409922
22 42.342759
23 42.182226
24 42.099123
25 41.990734
26 41.258479
27 41.230468
28 41.117171
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #28 of 43
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #28 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.066 0.999 0.491 +19.45 4.66 0 1 56.63/ 56.63
2 6 0.147 0.138 0.675 +14.71 3.87 5 3 48.49/ 48.58
3 2 0.406 0.330 0.009 +11.77 4.07 14 1 50.64/ 50.64
#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 $$
1 19.453515 1
2 14.711144 3
3 11.773361 1
$$
SET #7 of 12 TRIAL #29 of 43
----------------------------
Search Euler = 48.3 48.8 209.1, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8384
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5473 (9.79)
Highest Score (Z-score): 52.3424 (4.27)
Lowest Score (Z-score): -28.1602 (-3.96)
Finding symmetry equivalents...
Done
710 unique interpolated peaks in FTF
Storing points...
Done
710 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.954 0.996 0.506 52.7029 4.31
2 0.219 0.983 0.516 51.7799 4.21
3 0.532 0.991 0.953 51.1540 4.15
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.702911
2 51.779924
3 51.154027
4 49.021509
5 48.959011
6 48.934832
7 46.477685
8 46.276685
9 45.506259
10 45.305492
11 45.264964
12 44.865590
13 44.836843
14 44.759499
15 44.509004
16 44.389372
17 44.242839
18 43.984493
19 43.964444
20 43.677341
21 43.663119
22 43.616543
23 43.608865
24 43.521029
25 43.366528
26 43.297902
27 43.286165
28 43.283080
29 43.141566
30 42.908580
31 42.761784
32 42.750597
33 42.685666
34 42.549262
35 42.337283
36 42.329460
37 42.047994
38 42.038117
39 41.882371
40 41.767793
41 41.660721
42 41.650311
43 41.596711
44 41.589496
45 41.582181
46 41.561186
47 41.552462
48 41.476181
49 41.463348
50 41.447350
51 41.289581
52 41.176178
53 41.172379
54 41.017009
55 40.971223
56 40.848537
57 40.791912
58 40.725175
59 40.723436
60 40.716115
61 40.547770
62 40.531610
63 40.291107
64 40.232250
65 40.116215
66 40.045788
67 40.009627
68 39.889067
69 39.886330
70 39.778592
71 39.764013
72 39.672607
73 39.639223
74 39.358967
75 39.303924
76 39.129279
77 39.111911
78 39.108294
79 39.067194
80 39.047270
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #29 of 43
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #29 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.954 0.996 0.506 +20.42 4.31 0 1 52.70/ 52.70
2 2 0.219 0.983 0.516 +16.88 4.21 6 1 51.78/ 51.78
3 6 0.815 0.179 0.569 +15.70 3.92 6 1 48.93/ 48.93
#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 $$
1 20.423504 1
2 16.876726 1
3 15.695577 1
$$
SET #7 of 12 TRIAL #30 of 43
----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1589
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.70189 (10.16)
Highest Score (Z-score): 45.7139 (3.74)
Lowest Score (Z-score): -33.3379 (-4.04)
Finding symmetry equivalents...
Done
697 unique interpolated peaks in FTF
Storing points...
Done
697 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.387 0.527 0.982 46.6311 3.83
2 0.670 0.121 0.248 46.2668 3.80
3 0.387 0.526 0.981 46.2471 3.79
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.631084
2 46.266842
3 46.247145
4 46.201239
5 45.592215
6 45.313954
7 45.216530
8 45.120094
9 43.997689
10 43.815787
11 43.168363
12 42.887401
13 42.746076
14 42.709949
15 42.548994
16 42.463977
17 42.414738
18 42.178369
19 42.176218
20 41.425329
21 41.412125
22 40.692405
23 40.580710
24 40.580533
25 40.578672
26 40.541431
27 40.399402
28 40.163423
29 40.044091
30 39.998301
31 39.701745
32 39.627268
33 39.174486
34 39.087693
35 39.017173
36 39.000419
37 38.842499
38 38.771734
39 38.577343
40 38.507568
41 38.400066
42 38.343905
43 38.256340
44 38.135165
45 38.041440
46 38.032282
47 37.993180
48 37.971157
49 37.884565
50 37.806153
51 37.765611
52 37.751122
53 37.708103
54 37.644461
55 37.590011
56 37.478255
57 37.463182
58 37.434721
59 37.308732
60 37.125546
61 36.972997
62 36.819062
63 36.814944
64 36.760979
65 36.673082
66 36.592664
67 36.537588
68 36.396397
69 36.355438
70 36.263298
71 36.137134
72 36.133146
73 35.870892
74 35.861383
75 35.788974
76 35.709924
77 35.692452
78 35.680946
79 35.553906
80 35.536333
81 35.534617
82 35.500258
83 35.386441
84 35.258494
85 35.214392
86 35.028823
87 35.021195
88 34.862407
89 34.766460
90 34.479037
91 34.403863
92 34.219512
93 34.210181
94 34.114244
95 34.099673
96 34.015964
97 33.988974
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #30 of 43
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #30 of 43
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.730 0.389 0.693 +12.89 3.69 0 3 45.22/ 45.22
2 1 0.387 0.527 0.982 +12.72 3.83 12 2 46.63/ 46.63
3 4 0.670 0.122 0.248 +12.15 3.79 12 2 46.20/ 46.27
#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 $$
1 12.894337 3
2 12.724970 2
3 12.147057 2
$$
SET #7 of 12 TRIAL #31 of 43
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6141
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.38567 (10.36)
Highest Score (Z-score): 57.4551 (4.83)
Lowest Score (Z-score): -36.1819 (-4.20)
Finding symmetry equivalents...
Done
717 unique interpolated peaks in FTF
Storing points...
Done
717 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.445 0.501 0.996 58.0030 4.89
2 0.973 0.852 0.682 54.3114 4.53
3 0.988 0.526 0.988 47.9371 3.91
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.003038
2 54.311429
3 47.937075
4 47.361646
5 46.635862
6 46.439471
7 46.427785
8 45.409001
9 44.135525
10 43.902383
11 43.449455
12 42.925033
13 42.759935
14 42.717378
15 42.203045
16 41.893998
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #31 of 43
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #31 of 43
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.445 0.501 0.996 +20.53 4.89 0 1 58.00/ 58.00
2 2 0.973 0.852 0.682 +19.11 4.53 12 1 54.31/ 54.31
3 5 0.202 0.528 0.979 +10.32 3.79 5 2 46.64/ 47.36
#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 $$
1 20.529947 1
2 19.109995 1
3 10.318061 2
$$
SET #7 of 12 TRIAL #32 of 43
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.4298
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4819 (9.77)
Highest Score (Z-score): 61.7693 (5.25)
Lowest Score (Z-score): -28.6466 (-4.00)
Finding symmetry equivalents...
Done
758 unique interpolated peaks in FTF
Storing points...
Done
758 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.011 0.978 0.513 63.2215 5.40
2 0.777 0.477 0.974 54.5377 4.51
3 0.251 0.621 0.071 47.5565 3.79
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.221462
2 54.537735
3 47.556470
4 47.496173
5 47.022324
6 46.830935
7 46.583401
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #32 of 43
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #32 of 43
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.011 0.978 0.513 +28.63 5.40 0 1 63.22/ 63.22
2 2 0.777 0.477 0.974 +21.26 4.51 15 1 54.54/ 54.54
3 3 0.251 0.621 0.071 +11.84 3.79 15 2 47.56/ 47.56
#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 $$
1 28.629956 1
2 21.259214 1
3 11.844110 2
$$
SET #7 of 12 TRIAL #33 of 43
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.8234
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.39339 (10.30)
Highest Score (Z-score): 48.0817 (3.95)
Lowest Score (Z-score): -34.8387 (-4.10)
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 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 0.447 0.933 0.113 48.8420 4.02
2 0.982 0.999 0.495 47.2275 3.87
3 0.490 0.242 0.579 45.5583 3.71
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.841952
2 47.227534
3 45.558281
4 45.403625
5 45.250860
6 45.086703
7 43.303055
8 42.841086
9 42.666004
10 42.488198
11 42.465821
12 42.404336
13 42.341966
14 42.304123
15 42.303986
16 42.303234
17 42.246370
18 41.807766
19 41.793169
20 41.707794
21 41.490644
22 41.210831
23 41.036423
24 40.872585
25 40.791876
26 40.753501
27 40.746448
28 40.696509
29 40.653736
30 40.632431
31 40.613963
32 40.541702
33 40.458527
34 40.180497
35 40.100903
36 40.092004
37 40.006037
38 39.837971
39 39.767551
40 39.439860
41 39.418875
42 39.323605
43 39.029039
44 38.961031
45 38.732335
46 38.611001
47 38.598508
48 38.597685
49 38.579947
50 38.573991
51 38.430721
52 38.330245
53 38.316743
54 38.281567
55 38.117816
56 38.040763
57 37.893532
58 37.844584
59 37.823109
60 37.679307
61 37.661050
62 37.643509
63 37.632426
64 37.626192
65 37.606685
66 37.437679
67 37.437544
68 37.423092
69 37.409366
70 37.385968
71 37.362528
72 37.156866
73 37.155593
74 37.126539
75 37.076542
76 36.805859
77 36.645707
78 36.513509
79 36.498723
80 36.400931
81 36.294855
82 36.275256
83 36.172391
84 36.166272
85 36.084108
86 36.029894
87 35.849370
88 35.789201
89 35.731733
90 35.699882
91 35.555603
92 35.519775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #33 of 43
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #33 of 43
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.447 0.933 0.113 +13.54 4.02 0 1 48.84/ 48.84
2 21 0.431 0.725 0.068 +10.39 3.31 4 1 41.49/ 41.49
3 2 0.982 0.999 0.495 +9.33 3.87 14 1 47.23/ 47.23
#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 $$
1 13.541957 1
2 10.392126 1
3 9.331762 1
$$
SET #7 of 12 TRIAL #34 of 43
----------------------------
Search Euler = 227.5 51.4 214.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4042
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.43356 (10.48)
Highest Score (Z-score): 55.8028 (4.81)
Lowest Score (Z-score): -44.6018 (-4.78)
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 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 0.508 0.970 56.4936 4.87
2 0.061 0.999 0.492 50.6067 4.31
3 0.804 0.277 0.831 47.7340 4.04
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.493630
2 50.606731
3 47.734012
4 45.227659
5 44.025184
6 43.941173
7 43.409365
8 42.997293
9 42.923823
10 42.822757
11 42.676546
12 42.668173
13 42.492617
14 42.424603
15 42.157435
16 42.046558
17 41.961494
18 41.887728
19 41.883091
20 41.450668
21 40.983204
22 40.938274
23 40.058697
24 39.936499
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #34 of 43
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #34 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.903 0.508 0.970 +19.04 4.87 0 1 56.49/ 56.49
2 2 0.061 0.999 0.492 +13.40 4.31 15 1 50.61/ 50.61
3 4 0.406 0.327 0.003 +10.53 3.80 9 1 45.23/ 45.23
#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 $$
1 19.044347 1
2 13.396777 1
3 10.527003 1
$$
SET #7 of 12 TRIAL #35 of 43
----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3093
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.72216 (9.95)
Highest Score (Z-score): 49.9817 (4.05)
Lowest Score (Z-score): -27.6595 (-3.76)
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 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 0.342 0.042 0.776 50.1202 4.06
2 0.050 0.933 0.096 49.1923 3.97
3 0.618 0.916 0.094 47.5313 3.80
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.120194
2 49.192253
3 47.531328
4 47.517970
5 47.305218
6 47.271611
7 47.265969
8 46.943629
9 46.819960
10 45.101286
11 45.079604
12 45.065728
13 45.023153
14 44.752227
15 44.546026
16 44.325645
17 44.239938
18 44.125476
19 43.484663
20 43.289947
21 42.657862
22 42.501408
23 42.490111
24 42.488021
25 42.285617
26 42.188276
27 42.183916
28 42.164482
29 41.931205
30 41.627615
31 41.531718
32 41.403051
33 41.328118
34 41.274786
35 41.054763
36 40.984264
37 40.813348
38 40.682427
39 40.542694
40 40.501415
41 40.364271
42 40.241866
43 40.232725
44 40.016194
45 39.920862
46 39.829082
47 39.810861
48 39.703583
49 39.599713
50 39.585331
51 39.506688
52 39.313422
53 39.294557
54 39.115171
55 39.090844
56 39.042004
57 38.998499
58 38.868922
59 38.865943
60 38.800788
61 38.695780
62 38.579744
63 38.474841
64 38.448798
65 38.399502
66 38.351187
67 38.278606
68 38.269855
69 38.185338
70 38.128774
71 38.116266
72 38.084272
73 37.995788
74 37.989683
75 37.952227
76 37.946872
77 37.730267
78 37.460499
79 37.379285
80 37.376996
81 37.301169
82 37.217359
83 37.155965
84 37.155483
85 37.120776
86 37.066418
87 37.064098
88 37.057904
89 37.031023
90 37.012659
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #35 of 43
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #35 of 43
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.342 0.042 0.776 +13.06 4.06 0 1 50.12/ 50.12
2 4 0.362 0.927 0.198 +13.06 3.80 12 2 47.52/ 47.52
3 3 0.618 0.916 0.094 +12.36 3.80 11 1 47.53/ 47.53
#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 $$
1 13.063956 1
2 13.061627 2
3 12.363628 1
$$
SET #7 of 12 TRIAL #36 of 43
----------------------------
Search Euler = 130.2 126.9 35.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.8323
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.32577 (10.36)
Highest Score (Z-score): 46.102 (3.94)
Lowest Score (Z-score): -34.7682 (-3.87)
Finding symmetry equivalents...
Done
722 unique interpolated peaks in FTF
Storing points...
Done
722 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.850 0.075 0.498 46.7410 4.00
2 0.269 0.988 0.470 46.7053 3.99
3 0.268 0.986 0.469 46.2897 3.95
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.740985
2 46.705340
3 46.289678
4 45.148949
5 45.105047
6 45.012074
7 44.810791
8 43.636745
9 42.430718
10 41.863154
11 41.853170
12 41.733644
13 41.712646
14 41.442515
15 40.758312
16 40.334127
17 40.137014
18 39.363131
19 38.790566
20 38.745604
21 38.589022
22 38.544031
23 38.370617
24 38.313085
25 38.277242
26 38.266488
27 38.262026
28 38.067679
29 38.022474
30 37.402639
31 36.946455
32 36.871438
33 36.860907
34 36.825323
35 36.800324
36 36.764873
37 36.764677
38 36.690228
39 36.599683
40 36.589482
41 35.818990
42 35.658361
43 35.628600
44 35.536458
45 35.345502
46 35.267518
47 35.261409
48 35.139265
49 35.097814
50 35.003085
51 35.000273
52 34.940916
53 34.832785
54 34.494240
55 34.258078
56 34.148195
57 33.987110
58 33.922506
59 33.710567
60 33.584809
61 33.435762
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #36 of 43
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #36 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.269 0.988 0.470 +11.80 3.99 0 2 46.71/ 46.71
2 1 0.850 0.075 0.498 +10.65 4.00 10 2 46.74/ 46.74
3 4 0.527 0.848 0.823 +8.32 3.84 12 2 45.15/ 45.15
#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 $$
1 11.798738 2
2 10.649312 2
3 8.316515 2
$$
SET #7 of 12 TRIAL #37 of 43
----------------------------
Search Euler = 247.5 55.6 192.6, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0132
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.18096 (9.77)
Highest Score (Z-score): 48.2561 (4.00)
Lowest Score (Z-score): -32.0062 (-4.22)
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 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 0.653 0.992 0.933 49.0559 4.08
2 0.249 0.897 0.172 45.7823 3.75
3 0.145 0.444 0.031 44.9791 3.66
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.055910
2 45.782254
3 44.979117
4 44.830991
5 44.763283
6 44.714699
7 44.355711
8 44.296440
9 44.026982
10 43.761729
11 43.673333
12 43.440434
13 43.390792
14 43.376935
15 43.326031
16 42.865164
17 42.608930
18 40.884619
19 40.858483
20 40.819827
21 40.484490
22 40.279006
23 40.020122
24 39.844760
25 39.749644
26 39.749544
27 39.744708
28 39.649658
29 39.644651
30 39.528464
31 39.292324
32 39.192519
33 39.030376
34 38.723132
35 38.671248
36 38.666633
37 38.608420
38 38.548041
39 38.535189
40 38.358767
41 38.171565
42 38.154012
43 38.118680
44 38.109887
45 37.934030
46 37.629791
47 37.621499
48 37.589452
49 37.539393
50 37.471496
51 37.218825
52 37.077351
53 36.919964
54 36.861191
55 36.640491
56 36.538827
57 36.523365
58 36.522654
59 36.299500
60 36.266562
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #37 of 43
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #37 of 43
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.653 0.992 0.933 +15.38 4.08 0 1 49.06/ 49.06
2 6 0.072 0.995 0.497 +12.24 3.64 15 1 44.71/ 44.71
3 5 0.656 0.293 0.235 +11.67 3.64 9 1 44.76/ 44.76
#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 $$
1 15.384066 1
2 12.242613 1
3 11.666917 1
$$
SET #7 of 12 TRIAL #38 of 43
----------------------------
Search Euler = 125.1 124.0 10.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.2647
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2038 (9.68)
Highest Score (Z-score): 48.5334 (3.96)
Lowest Score (Z-score): -30.5354 (-4.21)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.071 0.516 0.964 49.4188 4.05
2 0.073 0.517 0.964 49.0872 4.02
3 0.968 0.261 0.806 48.0887 3.92
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.418837
2 49.087157
3 48.088720
4 47.370610
5 47.355000
6 47.107438
7 46.964431
8 46.749932
9 46.162013
10 45.827268
11 44.589780
12 44.258412
13 44.224254
14 44.033542
15 43.987328
16 43.790121
17 43.751551
18 43.641737
19 43.614689
20 43.503087
21 43.434997
22 43.064594
23 43.054023
24 43.023114
25 42.990707
26 42.984784
27 42.974172
28 42.877970
29 42.859190
30 42.750472
31 42.652854
32 42.195404
33 41.855039
34 41.713923
35 41.451858
36 41.403567
37 41.121624
38 41.051191
39 40.801584
40 40.256218
41 40.051337
42 39.954794
43 39.730957
44 39.667848
45 39.478664
46 39.470330
47 39.077484
48 38.971067
49 38.939694
50 38.838441
51 38.582462
52 38.580481
53 38.004600
54 37.940107
55 37.923225
56 37.846824
57 37.825105
58 37.797725
59 37.688349
60 37.611872
61 37.585607
62 37.561677
63 37.471548
64 37.410138
65 37.255721
66 37.236395
67 37.232583
68 37.099780
69 37.016829
70 36.996346
71 36.926290
72 36.914032
73 36.902248
74 36.863059
75 36.846626
76 36.839519
77 36.827228
78 36.812064
79 36.788600
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #38 of 43
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #38 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.073 0.517 0.964 +14.02 4.02 0 2 49.09/ 49.42
2 23 0.496 0.472 0.982 +13.79 3.40 9 2 43.05/ 43.43
3 8 0.649 0.995 0.481 +13.17 3.78 14 1 46.75/ 46.75
#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 $$
1 14.024176 2
2 13.785012 2
3 13.172187 1
$$
SET #7 of 12 TRIAL #39 of 43
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.1601
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.3637 (10.43)
Highest Score (Z-score): 51.5537 (4.33)
Lowest Score (Z-score): -39.4367 (-4.39)
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 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 0.396 0.325 0.000 52.4014 4.41
2 0.070 0.003 0.487 48.8324 4.07
3 0.075 0.999 0.485 48.3009 4.02
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.401421
2 48.832424
3 48.300921
4 45.597585
5 44.381368
6 44.275052
7 43.922965
8 43.749188
9 43.723160
10 42.980147
11 42.550325
12 42.472326
13 42.405302
14 41.816278
15 41.629262
16 41.489027
17 41.349552
18 41.146668
19 40.995982
20 40.903380
21 40.630670
22 40.325370
23 40.003263
24 39.988169
25 39.855161
26 39.780078
27 39.708795
28 39.630391
29 39.614178
30 39.596594
31 39.477351
32 38.912461
33 38.908154
34 38.772124
35 38.675662
36 38.675109
37 38.299703
38 38.222753
39 37.947684
40 37.518328
41 37.475450
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #39 of 43
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #39 of 43
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.396 0.325 0.000 +15.49 4.41 0 1 52.40/ 52.40
2 5 0.375 0.012 0.987 +10.15 3.64 6 2 44.38/ 44.38
3 2 0.070 0.003 0.487 +9.19 4.07 13 3 48.83/ 48.83
#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 $$
1 15.490457 1
2 10.149323 2
3 9.193403 3
$$
SET #7 of 12 TRIAL #40 of 43
----------------------------
Search Euler = 251.0 66.3 185.2, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.97655 (9.69)
Highest Score (Z-score): 47.4036 (3.86)
Lowest Score (Z-score): -28.498 (-3.97)
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 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 0.350 0.988 0.911 48.0650 3.93
2 0.348 0.985 0.910 47.8778 3.91
3 0.623 0.254 0.108 46.6047 3.78
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.064983
2 47.877786
3 46.604745
4 46.494516
5 46.032209
6 45.959429
7 45.556944
8 45.359431
9 44.768680
10 44.740860
11 44.697514
12 44.638872
13 44.552452
14 42.898180
15 42.789118
16 42.587221
17 42.290119
18 42.182855
19 42.132059
20 41.875970
21 41.556125
22 41.538945
23 41.402348
24 41.260786
25 41.255172
26 41.139688
27 40.783233
28 40.762510
29 40.402291
30 40.357133
31 40.341073
32 40.340644
33 40.316567
34 40.242843
35 40.222624
36 40.065236
37 39.936394
38 39.921881
39 39.835253
40 39.740388
41 39.664926
42 39.639982
43 39.593434
44 39.536230
45 39.498974
46 39.475160
47 39.320293
48 39.171000
49 39.157648
50 38.750025
51 38.605340
52 38.585854
53 38.530024
54 38.448922
55 38.242529
56 38.227987
57 38.174075
58 38.053141
59 37.767564
60 37.697948
61 37.655484
62 37.301885
63 36.876616
64 36.851183
65 36.774946
66 36.774058
67 36.712160
68 36.615142
69 36.512292
70 36.503598
71 36.498065
72 36.486376
73 36.463173
74 36.442002
75 36.399162
76 36.306327
77 36.273962
78 36.247467
79 36.243269
80 36.161283
81 36.129629
82 36.074348
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #40 of 43
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #40 of 43
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 11 0.129 0.325 0.272 +12.02 3.58 0 3 44.70/ 44.77
2 13 0.381 0.259 0.945 +10.85 3.57 11 1 44.55/ 44.55
3 21 0.638 0.963 0.933 +9.99 3.26 11 2 41.56/ 41.56
#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 $$
1 12.017697 3
2 10.850080 1
3 9.993729 2
$$
SET #7 of 12 TRIAL #41 of 43
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6598
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.37272 (10.30)
Highest Score (Z-score): 48.0418 (3.95)
Lowest Score (Z-score): -31.731 (-3.80)
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 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 0.371 0.292 0.966 48.2063 3.96
2 0.410 0.061 0.068 45.5851 3.71
3 0.392 0.020 0.024 45.0662 3.66
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.206344
2 45.585108
3 45.066240
4 45.061284
5 44.690519
6 44.606089
7 44.537503
8 44.004150
9 43.875498
10 43.717116
11 42.940977
12 42.508103
13 42.424233
14 41.849955
15 41.336889
16 41.284718
17 40.961137
18 40.810888
19 40.759982
20 40.684366
21 40.664046
22 40.590671
23 40.576288
24 40.546829
25 40.247983
26 40.191675
27 40.145954
28 39.525695
29 38.927359
30 38.855545
31 38.767809
32 38.484828
33 37.997387
34 37.662797
35 37.587069
36 37.577831
37 37.388757
38 37.356076
39 37.308764
40 37.217548
41 37.176526
42 37.092591
43 36.954788
44 36.856935
45 36.753802
46 36.664326
47 36.648608
48 36.634623
49 36.618503
50 36.532293
51 36.525626
52 36.480109
53 36.417080
54 36.287389
55 36.271418
56 36.243436
57 36.227815
58 36.209728
59 36.171309
60 36.119172
61 36.062376
62 35.925415
63 35.632748
64 35.577518
65 35.573485
66 35.422740
67 35.404594
68 35.385773
69 35.252516
70 35.201274
71 35.114410
72 35.024779
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #41 of 43
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #41 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.371 0.292 0.966 +10.43 3.96 0 1 48.21/ 48.21
2 8 0.126 0.125 0.666 +9.46 3.56 8 2 44.00/ 44.00
3 3 0.392 0.020 0.024 +8.55 3.66 6 5 45.07/ 45.59
#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 $$
1 10.425402 1
2 9.464904 2
3 8.547678 5
$$
SET #7 of 12 TRIAL #42 of 43
----------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4268
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.38983 (9.85)
Highest Score (Z-score): 49.4156 (4.07)
Lowest Score (Z-score): -34.3336 (-4.44)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.820 0.011 0.499 49.7580 4.10
2 0.953 0.190 0.317 48.2068 3.94
3 0.835 0.555 0.127 46.4134 3.76
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.758039
2 48.206791
3 46.413389
4 46.370959
5 46.093489
6 45.899707
7 45.730558
8 45.211029
9 44.495781
10 44.357543
11 44.237091
12 44.225341
13 44.142043
14 43.873403
15 43.794120
16 43.742420
17 43.634818
18 43.555993
19 43.514906
20 43.484358
21 42.940498
22 42.803778
23 42.768060
24 42.446750
25 42.309553
26 42.208286
27 41.968931
28 41.727473
29 41.619703
30 41.215747
31 41.133912
32 41.132646
33 40.730466
34 39.998119
35 39.927106
36 39.704995
37 39.557274
38 39.545740
39 39.369471
40 39.341783
41 39.308519
42 39.305893
43 39.302710
44 39.125342
45 38.941939
46 38.928981
47 38.888019
48 38.878423
49 38.842872
50 38.773612
51 38.482390
52 38.364755
53 38.297961
54 38.206182
55 38.049152
56 37.974973
57 37.927437
58 37.850320
59 37.816449
60 37.728295
61 37.728126
62 37.727019
63 37.650078
64 37.375487
65 37.053926
66 36.833068
67 36.789431
68 36.661122
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #42 of 43
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #42 of 43
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.953 0.190 0.317 +14.35 3.94 0 1 48.21/ 48.21
2 1 0.820 0.011 0.499 +13.74 4.10 7 1 49.76/ 49.76
3 14 0.560 0.956 0.128 +11.49 3.50 8 1 43.87/ 43.87
#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 $$
1 14.352703 1
2 13.743964 1
3 11.487290 1
$$
SET #7 of 12 TRIAL #43 of 43
----------------------------
Search Euler = 36.5 43.7 228.8, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7984
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.6516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.14187 (9.83)
Highest Score (Z-score): 53.214 (4.59)
Lowest Score (Z-score): -31.5317 (-4.04)
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 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 0.548 0.995 0.967 53.5760 4.62
2 0.210 0.986 0.495 50.2750 4.29
3 0.397 0.887 0.082 47.9053 4.05
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.576003
2 50.275013
3 47.905347
4 47.839992
5 47.587477
6 46.556210
7 46.058726
8 45.782176
9 43.060016
10 43.048642
11 42.983639
12 42.540170
13 42.434645
14 42.292491
15 42.249373
16 41.678843
17 41.602550
18 41.305142
19 41.204233
20 40.971525
21 40.597406
22 40.575532
23 40.101279
24 40.047717
25 39.675834
26 39.389909
27 39.285482
28 39.070574
29 38.931947
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 12 TRIAL #43 of 43
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 12 TRIAL #43 of 43
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.548 0.995 0.967 +17.97 4.62 0 1 53.58/ 53.58
2 2 0.210 0.986 0.495 +16.33 4.29 14 2 50.28/ 50.28
3 3 0.397 0.887 0.082 +15.02 4.05 5 1 47.91/ 47.91
#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 $$
1 17.966805 1
2 16.329601 2
3 15.020449 1
$$
-----------------------------
TRANSLATION FUNCTION #8 OF 12
-----------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Set #8: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
This TF set has 30 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 320.5 43.2 316.2 autoMR
3 55.8 70.8 196.0 autoMR
4 223.6 29.8 218.5 autoMR
5 313.0 47.9 323.5 autoMR
6 67.2 72.5 184.1 autoMR
7 310.5 40.9 324.2 autoMR
8 123.3 107.8 16.3 autoMR
9 49.6 83.9 179.2 autoMR
10 224.0 49.8 211.4 autoMR
11 224.5 43.4 213.3 autoMR
12 212.8 39.0 220.0 autoMR
13 232.5 134.3 153.4 autoMR
14 224.4 36.7 215.5 autoMR
15 215.6 52.0 215.8 autoMR
16 230.6 126.9 152.1 autoMR
17 229.5 46.2 203.4 autoMR
18 74.5 71.6 181.7 autoMR
19 222.1 135.8 137.3 autoMR
20 220.6 137.4 143.0 autoMR
21 330.5 44.4 307.9 autoMR
22 59.5 99.1 167.0 autoMR
23 122.2 90.9 352.2 autoMR
24 131.6 134.3 35.3 autoMR
25 123.9 95.8 356.8 autoMR
26 114.1 102.5 13.1 autoMR
27 81.9 70.7 179.2 autoMR
28 311.6 54.9 321.5 autoMR
29 128.3 92.0 349.3 autoMR
30 61.5 95.4 190.4 autoMR
SET #8 of 12 TRIAL #1 of 30
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.4951 (10.40)
Highest Score (Z-score): 69.7111 (4.64)
Lowest Score (Z-score): -23.7682 (-4.35)
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 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 0.816 0.481 0.999 70.6695 4.73
2 0.817 0.482 0.999 69.8773 4.65
3 0.872 0.963 0.962 65.8780 4.27
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 70.669514
2 69.877346
3 65.877989
4 65.808462
5 64.209293
6 63.606873
7 63.248869
8 63.165922
9 62.783011
10 61.758496
11 61.691857
12 61.519578
13 59.707976
14 59.541510
15 59.436037
16 59.025273
17 58.981715
18 58.929643
19 57.431000
20 57.176592
21 56.911407
22 56.853277
23 56.798107
24 56.721117
25 56.585480
26 56.173506
27 55.955000
28 55.772074
29 55.524161
30 55.397705
31 54.858249
32 54.781368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #1 of 30
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #1 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.816 0.481 0.999 +36.65 4.73 0 2 70.67/ 70.67
2 4 0.870 0.961 0.961 +27.53 4.26 10 2 65.81/ 65.88
3 7 0.542 0.987 0.501 +27.05 4.02 14 3 63.25/ 63.61
#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 $$
1 36.651417 2
2 27.531586 2
3 27.054433 3
$$
SET #8 of 12 TRIAL #2 of 30
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.0656
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.4297 (10.10)
Highest Score (Z-score): 67.3139 (4.74)
Lowest Score (Z-score): -15.1255 (-3.42)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.983 0.970 0.982 68.2045 4.83
2 0.253 0.990 0.489 64.9060 4.50
3 0.252 0.989 0.489 64.7702 4.49
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.204493
2 64.905964
3 64.770202
4 63.708690
5 58.132422
6 56.516989
7 55.737431
8 55.668305
9 55.352556
10 54.707311
11 54.534415
12 54.399928
13 54.159856
14 54.101007
15 53.361131
16 53.066249
17 52.958929
18 52.899530
19 52.849343
20 52.589538
21 52.524935
22 52.458900
23 52.418893
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #2 of 30
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #2 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.253 0.990 0.489 +27.82 4.50 0 2 64.91/ 64.91
2 4 0.218 0.148 0.787 +25.58 4.38 8 1 63.71/ 63.71
3 1 0.983 0.970 0.982 +23.31 4.83 14 1 68.20/ 68.20
#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 $$
1 27.823008 2
2 25.576307 1
3 23.305822 1
$$
SET #8 of 12 TRIAL #3 of 30
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.0937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.616 (10.44)
Highest Score (Z-score): 65.3898 (4.77)
Lowest Score (Z-score): -25.8232 (-3.97)
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 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 0.895 0.952 0.986 66.2752 4.85
2 0.875 0.942 0.976 64.6479 4.70
3 0.856 0.942 0.962 62.0037 4.44
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.275183
2 64.647922
3 62.003731
4 60.245581
5 60.140696
6 58.036172
7 57.296760
8 57.275923
9 57.103347
10 56.835798
11 56.450563
12 56.417410
13 53.210526
14 52.983333
15 52.779024
16 52.764316
17 52.345944
18 52.145849
19 50.638248
20 49.947472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #3 of 30
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #3 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.895 0.952 0.986 +28.80 4.85 0 3 66.28/ 66.28
2 5 0.085 0.480 0.004 +22.36 4.27 10 4 60.14/ 60.25
3 9 0.795 0.468 0.997 +22.20 3.97 9 2 57.10/ 57.10
#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 $$
1 28.800974 3
2 22.355581 4
3 22.203393 2
$$
SET #8 of 12 TRIAL #4 of 30
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.3598
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3636 (9.67)
Highest Score (Z-score): 59.9877 (4.31)
Lowest Score (Z-score): -21.0572 (-4.08)
Finding symmetry equivalents...
Done
773 unique interpolated peaks in FTF
Storing points...
Done
773 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.574 0.552 0.895 60.2676 4.34
2 0.572 0.553 0.894 60.1407 4.32
3 0.146 0.521 0.982 58.4601 4.15
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.267560
2 60.140713
3 58.460116
4 58.159494
5 53.586969
6 52.942418
7 52.715891
8 52.443378
9 51.416309
10 51.355921
11 51.260672
12 51.141518
13 50.624879
14 50.516687
15 50.190815
16 50.016727
17 50.009078
18 49.919187
19 49.911400
20 49.836305
21 49.719222
22 49.360800
23 49.290413
24 49.195707
25 49.169287
26 49.152420
27 48.979279
28 48.906768
29 48.851121
30 48.633949
31 48.615812
32 48.590906
33 48.584123
34 48.491747
35 48.483750
36 48.360680
37 48.229823
38 48.180132
39 48.093248
40 48.089313
41 48.046257
42 47.971253
43 47.884374
44 47.815835
45 47.670397
46 47.644686
47 47.633699
48 47.591826
49 47.542947
50 47.321437
51 47.292900
52 47.271125
53 47.242377
54 47.204224
55 46.880971
56 46.812486
57 46.798594
58 46.687542
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #4 of 30
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #4 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.572 0.553 0.894 +26.74 4.32 0 2 60.14/ 60.27
2 14 0.053 0.848 0.931 +22.23 3.33 9 2 50.52/ 50.52
3 5 0.064 0.185 0.600 +20.87 3.64 11 1 53.59/ 53.59
#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 $$
1 26.744544 2
2 22.233911 2
3 20.869425 1
$$
SET #8 of 12 TRIAL #5 of 30
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.6254
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2016 (9.92)
Highest Score (Z-score): 67.0214 (4.92)
Lowest Score (Z-score): -20.0735 (-3.86)
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 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 0.247 0.989 0.490 68.3959 5.06
2 0.248 0.990 0.489 68.3030 5.05
3 1.000 0.977 0.988 64.1357 4.63
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.395899
2 68.303018
3 64.135669
4 58.568850
5 58.526553
6 58.376074
7 55.128881
8 54.976535
9 54.244077
10 54.022339
11 53.598010
12 53.485502
13 52.913234
14 52.678836
15 52.438253
16 52.218980
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #5 of 30
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #5 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.248 0.990 0.489 +29.72 5.05 0 2 68.30/ 68.40
2 16 0.680 0.684 0.771 +20.25 3.43 13 2 52.22/ 52.44
3 3 1.000 0.977 0.988 +20.15 4.63 14 1 64.14/ 64.14
#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 $$
1 29.721398 2
2 20.249552 2
3 20.150554 1
$$
SET #8 of 12 TRIAL #6 of 30
---------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7707
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.986 (10.41)
Highest Score (Z-score): 57.1643 (4.15)
Lowest Score (Z-score): -28.7175 (-4.10)
Finding symmetry equivalents...
Done
749 unique interpolated peaks in FTF
Storing points...
Done
749 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.526 0.991 0.503 57.3572 4.17
2 0.518 0.987 0.501 57.3214 4.16
3 0.826 0.478 0.999 57.2489 4.16
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.357175
2 57.321364
3 57.248874
4 57.215417
5 57.096142
6 56.933815
7 56.842279
8 54.347638
9 54.284616
10 54.200271
11 53.704287
12 52.047195
13 50.795103
14 50.715315
15 50.319662
16 49.701316
17 49.588223
18 49.456480
19 48.856101
20 48.785935
21 48.693158
22 48.228888
23 47.594465
24 47.577464
25 47.495446
26 46.851915
27 46.604918
28 46.428638
29 46.178283
30 46.092385
31 46.023908
32 45.963732
33 45.928935
34 45.568561
35 45.509726
36 45.402512
37 45.326165
38 45.229975
39 45.107114
40 45.102649
41 45.092016
42 44.927766
43 44.795874
44 44.740930
45 44.557320
46 44.519651
47 44.230243
48 44.065977
49 44.052904
50 43.953948
51 43.830503
52 43.625505
53 43.456410
54 43.280044
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #6 of 30
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #6 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.826 0.478 0.999 +23.59 4.16 0 2 57.25/ 57.25
2 7 0.563 0.520 0.999 +22.48 4.12 6 1 56.84/ 56.84
3 1 0.526 0.991 0.503 +21.03 4.17 14 4 57.36/ 57.36
#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 $$
1 23.593413 2
2 22.478550 1
3 21.028534 4
$$
SET #8 of 12 TRIAL #7 of 30
---------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4094 (10.13)
Highest Score (Z-score): 66.4937 (5.04)
Lowest Score (Z-score): -21.1392 (-3.61)
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 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 0.247 0.994 0.491 66.7674 5.07
2 0.216 0.151 0.792 59.2413 4.32
3 0.217 0.153 0.793 59.2302 4.32
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.767426
2 59.241324
3 59.230162
4 56.847781
5 52.495825
6 52.103829
7 51.766816
8 51.605555
9 51.123777
10 51.112723
11 50.959856
12 50.925795
13 50.751798
14 50.471511
15 50.152361
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #7 of 30
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #7 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.247 0.994 0.491 +27.90 5.07 0 1 66.77/ 66.77
2 3 0.217 0.153 0.793 +22.01 4.32 8 2 59.23/ 59.24
3 4 0.910 0.839 0.674 +21.76 4.09 9 1 56.85/ 56.85
#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 $$
1 27.895151 1
2 22.011598 2
3 21.759398 1
$$
SET #8 of 12 TRIAL #8 of 30
---------------------------
Search Euler = 123.3 107.8 16.3, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4065
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0416 (10.26)
Highest Score (Z-score): 72.3787 (5.88)
Lowest Score (Z-score): -32.3012 (-4.32)
Finding symmetry equivalents...
Done
750 unique interpolated peaks in FTF
Storing points...
Done
750 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.672 0.997 0.491 73.8579 6.02
2 0.673 0.997 0.490 73.7065 6.01
3 0.740 0.489 0.494 54.7286 4.16
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.857897
2 73.706547
3 54.728596
4 54.664158
5 54.626107
6 54.413645
7 54.224082
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #8 of 30
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #8 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.672 0.997 0.491 +33.08 6.02 0 2 73.86/ 73.86
2 4 0.737 0.488 0.494 +22.13 4.15 10 2 54.66/ 54.73
3 7 0.573 0.779 0.664 +20.65 4.11 7 3 54.22/ 54.63
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.082812 2
2 22.128467 2
3 20.653616 3
$$
SET #8 of 12 TRIAL #9 of 30
---------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7557
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1746 (9.86)
Highest Score (Z-score): 55.9838 (4.14)
Lowest Score (Z-score): -22.1447 (-3.79)
Finding symmetry equivalents...
Done
829 unique interpolated peaks in FTF
Storing points...
Done
829 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.625 0.751 0.056 56.5383 4.20
2 0.650 0.018 0.089 55.8514 4.13
3 0.916 0.976 0.501 53.3463 3.87
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.538262
2 55.851426
3 53.346261
4 51.436838
5 51.162752
6 50.290189
7 49.764121
8 49.079640
9 48.465521
10 48.414895
11 47.234172
12 47.181595
13 47.017118
14 46.946506
15 46.859604
16 46.748498
17 46.584395
18 46.444058
19 46.328243
20 46.055223
21 45.783682
22 45.660348
23 45.655151
24 45.611959
25 45.549616
26 45.451630
27 45.415951
28 45.393294
29 45.259411
30 45.219964
31 45.051861
32 44.965880
33 44.761600
34 44.610905
35 44.514857
36 44.503673
37 44.367356
38 44.302501
39 44.073374
40 44.000424
41 43.874233
42 43.867921
43 43.836577
44 43.832450
45 43.571698
46 43.461909
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #9 of 30
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #9 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.625 0.751 0.056 +20.94 4.20 0 1 56.54/ 56.54
2 3 0.916 0.976 0.501 +20.75 3.87 12 1 53.35/ 53.35
3 2 0.650 0.018 0.089 +17.10 4.13 5 1 55.85/ 55.85
#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 $$
1 20.944916 1
2 20.746171 1
3 17.101822 1
$$
SET #8 of 12 TRIAL #10 of 30
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.291
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4356 (9.84)
Highest Score (Z-score): 55.4817 (4.27)
Lowest Score (Z-score): -30.881 (-4.50)
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 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 0.752 0.083 0.914 55.8245 4.31
2 0.751 0.080 0.913 55.6865 4.29
3 0.260 0.098 0.906 52.6270 3.98
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.824458
2 55.686497
3 52.626981
4 52.603345
5 52.178773
6 51.652334
7 51.226375
8 50.428833
9 50.366326
10 50.150858
11 49.459267
12 48.684535
13 48.591182
14 48.558317
15 48.006167
16 47.702067
17 47.532939
18 47.464678
19 47.310239
20 47.205282
21 47.070030
22 46.539426
23 45.473669
24 45.440219
25 45.280147
26 45.269729
27 45.059568
28 44.946277
29 44.927475
30 44.695568
31 44.636635
32 44.548871
33 44.243673
34 44.181547
35 44.132109
36 44.032879
37 44.019889
38 43.937720
39 43.898249
40 43.861520
41 43.838002
42 43.600888
43 43.432406
44 43.281802
45 43.235845
46 43.183955
47 43.123458
48 42.995022
49 42.904642
50 42.557917
51 42.236826
52 42.234938
53 42.067302
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #10 of 30
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #10 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.751 0.080 0.913 +20.43 4.29 0 2 55.69/ 55.82
2 7 0.814 0.488 0.860 +19.13 3.84 8 1 51.23/ 51.23
3 14 0.569 0.019 0.485 +18.94 3.57 11 1 48.56/ 48.56
#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 $$
1 20.428036 2
2 19.126700 1
3 18.944765 1
$$
SET #8 of 12 TRIAL #11 of 30
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3786
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2249 (9.89)
Highest Score (Z-score): 55.855 (4.41)
Lowest Score (Z-score): -27.2701 (-3.99)
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 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 0.757 0.044 0.916 56.0256 4.43
2 0.755 0.043 0.915 55.9021 4.42
3 0.754 0.503 0.000 55.1395 4.34
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.025562
2 55.902133
3 55.139502
4 50.904449
5 50.707533
6 50.259091
7 49.843001
8 49.540252
9 49.078465
10 48.958298
11 47.944330
12 47.832850
13 47.679410
14 47.676516
15 47.665293
16 47.597760
17 47.517078
18 47.470834
19 47.421415
20 45.615425
21 45.480638
22 45.168290
23 44.943048
24 44.918163
25 44.783308
26 44.606235
27 44.590038
28 44.568436
29 44.276408
30 43.472650
31 42.865096
32 42.847286
33 42.827770
34 42.567036
35 42.561801
36 42.495679
37 42.481980
38 42.402209
39 42.283856
40 42.265116
41 42.264392
42 42.164419
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #11 of 30
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #11 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.757 0.044 0.916 +20.70 4.43 0 2 56.03/ 56.03
2 5 0.561 0.550 0.881 +18.57 3.89 9 2 50.71/ 50.90
3 3 0.754 0.503 0.000 +18.42 4.34 9 1 55.14/ 55.14
#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 $$
1 20.701783 2
2 18.566633 2
3 18.416543 1
$$
SET #8 of 12 TRIAL #12 of 30
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0684
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9891 (9.98)
Highest Score (Z-score): 61.1088 (4.92)
Lowest Score (Z-score): -26.4084 (-3.85)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.120 0.514 0.975 61.5927 4.97
2 0.119 0.513 0.974 61.0332 4.91
3 0.577 0.570 0.887 53.6777 4.18
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.592741
2 61.033168
3 53.677707
4 51.585415
5 51.019110
6 50.356407
7 50.343936
8 49.697456
9 48.446937
10 48.345569
11 47.905801
12 46.780598
13 46.433422
14 46.010473
15 45.959359
16 45.944883
17 45.785789
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #12 of 30
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #12 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.119 0.513 0.974 +30.61 4.91 0 2 61.03/ 61.59
2 3 0.577 0.570 0.887 +20.33 4.18 10 1 53.68/ 53.68
3 5 0.577 0.023 0.491 +16.50 3.91 14 2 51.02/ 51.59
#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 $$
1 30.613084 2
2 20.327945 1
3 16.503019 2
$$
SET #8 of 12 TRIAL #13 of 30
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9383
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8124 (10.06)
Highest Score (Z-score): 54.5073 (4.14)
Lowest Score (Z-score): -23.7828 (-3.64)
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 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 0.609 0.535 0.862 55.6171 4.25
2 0.416 0.991 0.498 54.3061 4.12
3 0.649 0.020 0.501 52.6313 3.96
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.617113
2 54.306056
3 52.631314
4 52.540956
5 51.903272
6 51.801730
7 51.553498
8 51.394281
9 51.132656
10 50.325865
11 50.322887
12 50.132810
13 50.001113
14 49.658349
15 49.451743
16 49.002418
17 48.970886
18 48.800282
19 48.575062
20 48.467229
21 48.190929
22 47.000256
23 46.958330
24 46.817146
25 46.781202
26 46.619528
27 46.238711
28 46.179154
29 46.101281
30 45.391618
31 45.208201
32 45.122895
33 45.073810
34 45.036537
35 45.010102
36 44.980331
37 44.887655
38 44.866681
39 44.710698
40 44.663345
41 44.618804
42 44.232816
43 44.207619
44 44.191562
45 44.096957
46 44.075279
47 43.397227
48 43.093199
49 42.849474
50 42.846613
51 42.539893
52 42.420028
53 42.337950
54 42.297790
55 42.200458
56 41.983837
57 41.942636
58 41.897853
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #13 of 30
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #13 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.647 0.019 0.501 +19.46 3.95 0 2 52.54/ 52.63
2 1 0.609 0.535 0.862 +17.57 4.25 13 1 55.62/ 55.62
3 2 0.416 0.991 0.498 +17.40 4.12 5 2 54.31/ 54.31
#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 $$
1 19.461468 2
2 17.570717 1
3 17.402202 2
$$
SET #8 of 12 TRIAL #14 of 30
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.0172
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5694 (9.72)
Highest Score (Z-score): 60.7357 (4.95)
Lowest Score (Z-score): -25.4637 (-3.91)
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 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 0.566 0.552 0.888 61.5732 5.04
2 0.567 0.552 0.888 61.3687 5.02
3 0.130 0.513 0.980 53.9464 4.25
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.573161
2 61.368726
3 53.946406
4 51.811159
5 50.473886
6 50.053881
7 50.039503
8 49.811418
9 48.440051
10 48.123015
11 47.562563
12 47.357023
13 47.031290
14 47.021477
15 46.945854
16 46.595198
17 45.962032
18 45.910809
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #14 of 30
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #14 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.567 0.552 0.888 +29.19 5.02 0 2 61.37/ 61.57
2 4 0.066 0.191 0.595 +19.64 4.04 10 1 51.81/ 51.81
3 3 0.130 0.513 0.980 +17.88 4.25 9 1 53.95/ 53.95
#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 $$
1 29.190945 2
2 19.643498 1
3 17.876468 1
$$
SET #8 of 12 TRIAL #15 of 30
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3127
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0475 (9.75)
Highest Score (Z-score): 54.0494 (4.21)
Lowest Score (Z-score): -24.0106 (-3.80)
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 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 0.742 0.112 0.921 54.4930 4.25
2 0.744 0.095 0.912 53.2222 4.12
3 0.491 0.520 0.035 52.6715 4.07
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.493015
2 53.222227
3 52.671491
4 52.493008
5 52.474863
6 52.027132
7 50.535463
8 50.320794
9 49.831089
10 49.674672
11 49.514287
12 49.376874
13 49.236409
14 48.805643
15 48.791006
16 48.711602
17 48.174609
18 48.029608
19 47.546788
20 47.488364
21 46.853526
22 46.425299
23 46.161523
24 46.071566
25 45.863987
26 45.710477
27 45.668764
28 45.271601
29 45.090258
30 44.871704
31 44.829894
32 44.446825
33 44.327185
34 44.304975
35 44.104190
36 43.987034
37 43.912191
38 43.910751
39 43.898133
40 43.883323
41 43.879535
42 43.855080
43 43.794559
44 43.624359
45 43.525516
46 43.447388
47 43.303764
48 43.131084
49 43.067945
50 43.038161
51 43.027758
52 42.944327
53 42.899430
54 42.701032
55 42.433945
56 42.072810
57 41.960565
58 41.869109
59 41.716130
60 41.596418
61 41.561514
62 41.500842
63 41.439584
64 41.367527
65 41.286361
66 41.210042
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #15 of 30
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #15 of 30
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.742 0.112 0.921 +21.58 4.25 0 2 54.49/ 54.49
2 4 0.817 0.503 0.867 +20.56 4.05 8 3 52.49/ 52.49
3 5 0.492 0.521 0.036 +17.19 4.05 12 2 52.47/ 52.67
#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 $$
1 21.575511 2
2 20.557210 3
3 17.187254 2
$$
SET #8 of 12 TRIAL #16 of 30
----------------------------
Search Euler = 230.6 126.9 152.1, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7741
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7141 (9.99)
Highest Score (Z-score): 53.7046 (4.30)
Lowest Score (Z-score): -29.3995 (-4.01)
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 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 0.627 0.552 0.878 54.4465 4.38
2 0.814 0.490 0.002 54.2941 4.36
3 0.812 0.488 0.001 54.0459 4.34
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.446520
2 54.294123
3 54.045928
4 53.958222
5 51.942896
6 51.749616
7 51.455006
8 50.972191
9 50.963470
10 50.897267
11 50.717837
12 50.704159
13 50.353379
14 50.215867
15 48.234226
16 48.066721
17 47.604177
18 47.578196
19 47.440262
20 47.163163
21 47.095713
22 46.991690
23 46.883228
24 46.667066
25 46.371639
26 45.828508
27 45.785274
28 45.784340
29 45.704544
30 45.694238
31 45.298405
32 45.233756
33 45.197376
34 45.155340
35 44.934536
36 43.708925
37 43.444368
38 43.417087
39 43.391076
40 42.946036
41 42.684380
42 41.612058
43 41.521578
44 41.492466
45 41.464783
46 41.377044
47 41.212918
48 40.981676
49 40.859397
50 40.819818
51 40.739552
52 40.638782
53 40.623474
54 40.570452
55 40.374756
56 40.251549
57 40.234282
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #16 of 30
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #16 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 11 0.632 0.246 0.577 +18.29 4.00 0 2 50.72/ 50.72
2 5 0.381 0.972 0.490 +17.92 4.13 5 2 51.94/ 51.94
3 2 0.814 0.490 0.002 +17.68 4.36 11 2 54.29/ 54.29
#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 $$
1 18.287859 2
2 17.923530 2
3 17.679507 2
$$
SET #8 of 12 TRIAL #17 of 30
----------------------------
Search Euler = 229.5 46.2 203.4, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7432 (9.99)
Highest Score (Z-score): 57.8606 (4.72)
Lowest Score (Z-score): -27.8175 (-3.86)
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 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 0.755 0.507 0.007 58.4805 4.78
2 0.781 0.052 0.937 55.5283 4.48
3 0.486 0.964 0.996 54.1262 4.34
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.480521
2 55.528323
3 54.126173
4 52.780756
5 52.502775
6 51.988162
7 51.820017
8 49.578419
9 46.020126
10 46.019741
11 45.612289
12 45.420106
13 45.408731
14 45.345116
15 44.954858
16 44.819945
17 44.449980
18 44.232630
19 44.139800
20 44.035512
21 43.751029
22 43.724133
23 43.715601
24 43.609109
25 43.547933
26 43.219495
27 43.007530
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #17 of 30
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #17 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.238 0.626 0.112 +20.60 4.18 0 1 52.50/ 52.50
2 3 0.486 0.964 0.996 +19.63 4.34 8 1 54.13/ 54.13
3 1 0.755 0.507 0.007 +18.91 4.78 9 1 58.48/ 58.48
#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 $$
1 20.600501 1
2 19.630456 1
3 18.911881 1
$$
SET #8 of 12 TRIAL #18 of 30
----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.76
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.36269 (10.30)
Highest Score (Z-score): 53.5242 (4.48)
Lowest Score (Z-score): -34.7317 (-4.09)
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 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 0.506 0.979 0.494 54.1391 4.54
2 0.509 0.983 0.495 54.1154 4.54
3 0.590 0.033 0.521 50.1194 4.15
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.139070
2 54.115402
3 50.119407
4 49.897936
5 47.585963
6 46.936781
7 45.423327
8 45.285213
9 45.045221
10 43.926736
11 42.356767
12 42.206850
13 41.981158
14 41.912503
15 41.521925
16 41.387121
17 41.292326
18 41.250619
19 41.241163
20 41.227957
21 41.021710
22 40.708000
23 40.398365
24 40.119722
25 40.016336
26 39.883896
27 39.880594
28 39.759727
29 39.714248
30 39.709594
31 39.477339
32 39.419598
33 39.313964
34 39.311542
35 39.224103
36 39.187300
37 39.146818
38 39.107336
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #18 of 30
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #18 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.506 0.979 0.494 +22.03 4.54 0 2 54.14/ 54.14
2 3 0.590 0.033 0.521 +15.65 4.15 2 2 50.12/ 50.12
3 5 0.331 0.509 0.004 +15.20 3.90 14 3 47.59/ 47.59
#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 $$
1 22.028989 2
2 15.650977 2
3 15.200563 3
$$
SET #8 of 12 TRIAL #19 of 30
----------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.1542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.3883 (10.14)
Highest Score (Z-score): 55.5494 (4.45)
Lowest Score (Z-score): -30.0915 (-3.99)
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 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 0.789 0.476 0.003 55.7654 4.47
2 0.331 0.067 0.892 53.7604 4.28
3 0.331 0.066 0.891 53.7428 4.28
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.765396
2 53.760383
3 53.742792
4 50.664558
5 50.611435
6 50.532793
7 49.727661
8 49.549307
9 45.858736
10 45.114976
11 44.628353
12 44.574825
13 44.495329
14 44.462260
15 43.949065
16 43.861151
17 43.755981
18 43.391445
19 43.284989
20 43.280001
21 43.240408
22 42.943213
23 42.913489
24 42.896740
25 42.760969
26 42.743652
27 42.731657
28 42.688472
29 42.643627
30 42.503357
31 42.489477
32 42.386853
33 42.226470
34 42.155335
35 42.108863
36 41.975223
37 41.731465
38 41.665470
39 41.427068
40 41.286332
41 41.185658
42 41.165989
43 41.159688
44 41.140846
45 41.137791
46 41.099872
47 41.049712
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #19 of 30
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #19 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.789 0.476 0.003 +19.66 4.47 0 1 55.77/ 55.77
2 6 0.631 0.007 0.498 +17.22 3.96 14 1 50.53/ 50.53
3 3 0.331 0.066 0.891 +14.64 4.28 9 2 53.74/ 53.76
#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 $$
1 19.660989 1
2 17.224575 1
3 14.642638 2
$$
SET #8 of 12 TRIAL #20 of 30
----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6648
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.81914 (10.10)
Highest Score (Z-score): 55.5045 (4.52)
Lowest Score (Z-score): -28.7795 (-3.82)
Finding symmetry equivalents...
Done
763 unique interpolated peaks in FTF
Storing points...
Done
763 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.014 0.497 55.8207 4.56
2 0.339 0.063 0.881 55.3038 4.50
3 0.386 0.967 0.484 50.7080 4.05
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.820703
2 55.303809
3 50.707994
4 49.912463
5 49.830262
6 48.743384
7 48.670617
8 48.415512
9 47.946729
10 47.294172
11 47.139206
12 46.411738
13 45.727146
14 45.040676
15 44.887506
16 44.709135
17 44.503390
18 44.241603
19 43.914884
20 43.813275
21 43.570463
22 43.192360
23 43.114428
24 42.963664
25 42.893478
26 42.525074
27 42.263846
28 42.177057
29 41.985149
30 41.478336
31 41.470362
32 41.374316
33 40.976609
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #20 of 30
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #20 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.629 0.014 0.497 +20.47 4.56 0 1 55.82/ 55.82
2 2 0.339 0.063 0.881 +16.06 4.50 13 1 55.30/ 55.30
3 3 0.386 0.967 0.484 +15.68 4.05 5 3 50.71/ 50.71
#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 $$
1 20.466908 1
2 16.056162 1
3 15.675784 3
$$
SET #8 of 12 TRIAL #21 of 30
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.9088
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.0746 (9.95)
Highest Score (Z-score): 56.5615 (4.67)
Lowest Score (Z-score): -27.1205 (-3.74)
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 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 0.988 0.963 0.981 56.8347 4.70
2 0.127 0.464 0.002 54.2554 4.44
3 0.028 0.790 0.897 50.3912 4.05
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.834684
2 54.255419
3 50.391187
4 50.163420
5 48.597678
6 47.153656
7 45.960723
8 45.735729
9 45.448785
10 43.278627
11 43.129212
12 42.922218
13 42.885985
14 42.668207
15 42.423976
16 42.251444
17 42.235515
18 42.172299
19 41.935409
20 41.922751
21 41.916089
22 41.859548
23 41.645382
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #21 of 30
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #21 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.127 0.464 0.002 +20.49 4.44 0 1 54.26/ 54.26
2 1 0.988 0.963 0.981 +12.90 4.70 9 1 56.83/ 56.83
3 5 0.215 0.146 0.776 +12.53 3.87 9 1 48.60/ 48.60
#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 $$
1 20.492292 1
2 12.895431 1
3 12.529549 1
$$
SET #8 of 12 TRIAL #22 of 30
----------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.1635
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.69294 (10.31)
Highest Score (Z-score): 51.6826 (4.36)
Lowest Score (Z-score): -35.2858 (-4.07)
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 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 0.829 0.493 0.010 52.8631 4.48
2 0.834 0.497 0.010 52.5093 4.44
3 0.634 0.397 0.765 44.3404 3.65
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.863136
2 52.509276
3 44.340435
4 44.282569
5 43.525969
6 43.428334
7 43.010752
8 42.893365
9 42.478902
10 42.452694
11 42.443060
12 42.261811
13 42.165231
14 41.998024
15 41.918366
16 41.379867
17 40.836753
18 40.662854
19 40.535669
20 40.496163
21 40.473185
22 39.927820
23 39.491788
24 39.364289
25 39.362729
26 39.258798
27 39.234894
28 39.156450
29 39.034219
30 38.937544
31 38.808890
32 38.666279
33 38.567280
34 38.335247
35 38.303121
36 38.216179
37 38.152297
38 37.948977
39 37.862638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #22 of 30
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #22 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.829 0.493 0.010 +18.33 4.48 0 2 52.86/ 52.86
2 6 0.672 0.965 0.358 +8.94 3.56 14 2 43.43/ 43.53
3 3 0.634 0.397 0.765 +8.57 3.65 7 2 44.34/ 44.34
#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 $$
1 18.334969 2
2 8.944442 2
3 8.573860 2
$$
SET #8 of 12 TRIAL #23 of 30
----------------------------
Search Euler = 122.2 90.9 352.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.342
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.70717 (10.08)
Highest Score (Z-score): 52.6883 (4.46)
Lowest Score (Z-score): -33.2634 (-4.07)
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 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 0.597 0.829 0.664 52.9692 4.49
2 0.617 0.850 0.676 50.7692 4.27
3 0.062 0.482 0.478 49.6769 4.16
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.969203
2 50.769224
3 49.676921
4 49.585080
5 44.861865
6 44.724872
7 43.876697
8 43.056795
9 43.020506
10 41.156717
11 41.115012
12 41.112960
13 40.917569
14 40.648180
15 40.535705
16 40.351412
17 40.237087
18 40.209260
19 40.119810
20 40.002323
21 39.920773
22 39.901415
23 39.703916
24 39.610992
25 39.597319
26 39.587711
27 39.523619
28 39.472032
29 39.218452
30 39.174782
31 39.074138
32 38.792473
33 38.781917
34 38.742354
35 38.722828
36 38.706228
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #23 of 30
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #23 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.597 0.829 0.664 +18.65 4.49 0 2 52.97/ 52.97
2 3 0.062 0.482 0.478 +15.04 4.16 10 2 49.68/ 49.68
3 7 0.328 0.948 0.937 +11.20 3.59 10 1 43.88/ 43.88
#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 $$
1 18.652946 2
2 15.037443 2
3 11.204049 1
$$
SET #8 of 12 TRIAL #24 of 30
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4467
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.8018 (10.10)
Highest Score (Z-score): 51.0078 (4.28)
Lowest Score (Z-score): -35.331 (-4.27)
Finding symmetry equivalents...
Done
694 unique interpolated peaks in FTF
Storing points...
Done
694 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.682 0.021 0.498 51.1330 4.29
2 0.726 0.865 0.560 47.8246 3.96
3 0.289 0.503 0.999 46.0373 3.79
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.132954
2 47.824614
3 46.037259
4 45.656638
5 45.546404
6 45.469391
7 45.185932
8 44.054922
9 43.861900
10 43.733612
11 43.587819
12 42.192247
13 42.035246
14 41.891056
15 41.441792
16 41.343762
17 41.109679
18 41.019076
19 40.915310
20 40.496164
21 39.879716
22 39.236259
23 39.218477
24 38.993025
25 38.893241
26 38.733917
27 38.316071
28 38.089138
29 37.962220
30 37.855488
31 37.816382
32 37.705690
33 37.632058
34 37.592189
35 37.490835
36 37.404734
37 37.375193
38 37.129995
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #24 of 30
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #24 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.682 0.021 0.498 +16.42 4.29 0 1 51.13/ 51.13
2 2 0.726 0.865 0.560 +12.99 3.96 4 1 47.82/ 47.82
3 10 0.626 0.525 0.030 +11.82 3.56 14 2 43.73/ 44.05
#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 $$
1 16.421538 1
2 12.991400 1
3 11.821878 2
$$
SET #8 of 12 TRIAL #25 of 30
----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.8662
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.09882 (10.00)
Highest Score (Z-score): 56.8371 (4.78)
Lowest Score (Z-score): -29.9824 (-3.91)
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 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 0.576 0.795 0.657 58.0437 4.90
2 0.578 0.799 0.659 57.9975 4.89
3 0.053 0.477 0.474 52.0510 4.30
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.043714
2 57.997509
3 52.050954
4 46.770703
5 46.300786
6 46.241521
7 46.239119
8 46.041709
9 45.348130
10 45.036938
11 45.033014
12 44.893701
13 44.596024
14 44.331106
15 43.995554
16 43.975229
17 43.795540
18 43.597903
19 43.492240
20 43.364380
21 43.253738
22 42.914668
23 42.559369
24 42.465204
25 42.345526
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #25 of 30
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #25 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.576 0.795 0.657 +23.95 4.90 0 2 58.04/ 58.04
2 3 0.053 0.477 0.474 +15.40 4.30 10 1 52.05/ 52.05
3 9 0.335 0.511 0.974 +10.59 3.63 12 2 45.35/ 45.35
#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 $$
1 23.947034 2
2 15.395739 1
3 10.586643 2
$$
SET #8 of 12 TRIAL #26 of 30
----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6084
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.6729 (10.17)
Highest Score (Z-score): 49.4851 (4.21)
Lowest Score (Z-score): -36.0723 (-4.20)
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 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 0.410 0.538 0.027 50.3833 4.30
2 0.562 0.789 0.669 49.7856 4.24
3 0.562 0.787 0.668 49.6587 4.23
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.383250
2 49.785593
3 49.658696
4 49.588411
5 47.782057
6 46.811507
7 46.537405
8 46.524044
9 46.437631
10 43.352271
11 43.249532
12 43.201438
13 42.825669
14 42.784030
15 42.620638
16 42.447143
17 41.099747
18 41.029448
19 40.593147
20 39.961274
21 39.615383
22 39.190918
23 38.897393
24 38.827523
25 38.698230
26 38.615775
27 38.421673
28 38.406692
29 38.246656
30 38.063295
31 38.017696
32 38.000575
33 37.977352
34 37.972781
35 37.965420
36 37.855474
37 37.759380
38 37.706374
39 37.688196
40 37.581473
41 37.543666
42 37.508742
43 37.219957
44 37.121691
45 37.058140
46 36.928396
47 36.924575
48 36.913538
49 36.828618
50 36.798847
51 36.737271
52 36.351710
53 36.245349
54 36.242623
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #26 of 30
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #26 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.565 0.789 0.668 +16.69 4.22 0 4 49.59/ 49.79
2 1 0.410 0.538 0.027 +15.63 4.30 12 1 50.38/ 50.38
3 8 0.602 0.506 0.017 +15.23 3.92 12 1 46.52/ 46.52
#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 $$
1 16.690386 4
2 15.625376 1
3 15.231913 1
$$
SET #8 of 12 TRIAL #27 of 30
----------------------------
Search Euler = 81.9 70.7 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1358
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.56627 (10.06)
Highest Score (Z-score): 46.996 (4.12)
Lowest Score (Z-score): -34.1478 (-3.95)
Finding symmetry equivalents...
Done
770 unique interpolated peaks in FTF
Storing points...
Done
770 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.584 0.874 0.213 47.6538 4.18
2 0.582 0.870 0.212 47.5113 4.17
3 0.963 0.342 0.582 43.8902 3.81
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.653807
2 47.511293
3 43.890223
4 43.804161
5 42.747308
6 42.714190
7 41.828073
8 41.287361
9 41.251583
10 40.432516
11 39.647760
12 39.577046
13 39.148005
14 39.056117
15 38.851967
16 38.609578
17 38.600541
18 38.563953
19 38.534978
20 38.286042
21 38.050566
22 37.818222
23 37.549652
24 37.510041
25 37.130440
26 37.059944
27 36.949182
28 36.811150
29 36.677651
30 36.550642
31 36.502629
32 36.495640
33 36.371470
34 36.118980
35 36.115694
36 36.111496
37 35.966408
38 35.616218
39 35.583664
40 35.310463
41 35.194551
42 35.183694
43 35.171844
44 35.128513
45 35.111770
46 35.098550
47 35.062032
48 34.982604
49 34.924316
50 34.894429
51 34.861111
52 34.831209
53 34.731575
54 34.652643
55 34.573128
56 34.564736
57 34.560504
58 34.374734
59 34.119573
60 34.023885
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #27 of 30
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #27 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.582 0.870 0.212 +13.97 4.17 0 2 47.51/ 47.65
2 5 0.509 0.983 0.494 +12.26 3.70 8 5 42.75/ 42.75
3 4 0.964 0.342 0.582 +9.87 3.80 11 2 43.80/ 43.89
#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 $$
1 13.972755 2
2 12.256523 5
3 9.870522 2
$$
SET #8 of 12 TRIAL #28 of 30
----------------------------
Search Euler = 311.6 54.9 321.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.46704 (9.78)
Highest Score (Z-score): 54.0625 (4.66)
Lowest Score (Z-score): -25.8382 (-3.51)
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 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 0.024 0.986 0.994 55.0081 4.76
2 0.021 0.984 0.993 54.6718 4.73
3 0.047 0.005 0.002 53.4482 4.60
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.008098
2 54.671803
3 53.448208
4 50.293888
5 47.698771
6 47.501014
7 47.406203
8 47.405287
9 45.851272
10 45.615589
11 45.252591
12 43.646747
13 43.462766
14 43.222791
15 43.222577
16 43.125864
17 43.002408
18 42.986955
19 42.686785
20 42.544028
21 42.464380
22 42.246396
23 42.035749
24 41.857530
25 41.582838
26 41.506500
27 41.298842
28 41.111296
29 40.769199
30 40.763369
31 40.465948
32 39.976205
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #28 of 30
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #28 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.024 0.986 0.994 +15.75 4.76 0 4 55.01/ 55.01
2 10 0.415 0.976 0.489 +13.34 3.80 15 2 45.62/ 45.62
3 5 0.388 0.296 0.709 +12.73 4.01 12 2 47.70/ 47.70
#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 $$
1 15.750790 4
2 13.340488 2
3 12.733209 2
$$
SET #8 of 12 TRIAL #29 of 30
----------------------------
Search Euler = 128.3 92.0 349.3, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.0218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.63541 (10.00)
Highest Score (Z-score): 49.1996 (4.26)
Lowest Score (Z-score): -34.2479 (-4.09)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.341 0.952 0.944 50.6419 4.40
2 0.342 0.955 0.944 50.3493 4.37
3 0.595 0.820 0.661 47.6391 4.10
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.641857
2 50.349274
3 47.639074
4 44.896921
5 44.579699
6 44.569156
7 43.462573
8 43.201840
9 43.088928
10 42.556870
11 42.425154
12 42.389979
13 42.022809
14 40.842321
15 40.497093
16 40.457116
17 40.420966
18 40.334491
19 40.237064
20 40.199528
21 39.343223
22 39.084021
23 38.994518
24 38.362490
25 38.192024
26 38.184625
27 38.163687
28 37.978443
29 37.969071
30 37.653901
31 37.620227
32 37.618300
33 37.614161
34 37.553291
35 37.395439
36 37.083259
37 36.944549
38 36.856151
39 36.584618
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #29 of 30
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #29 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.342 0.955 0.944 +15.46 4.37 0 2 50.35/ 50.64
2 3 0.595 0.820 0.661 +11.77 4.10 10 2 47.64/ 47.64
3 7 0.178 0.157 0.754 +10.24 3.68 9 1 43.46/ 43.46
#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 $$
1 15.461341 2
2 11.770066 2
3 10.244042 1
$$
SET #8 of 12 TRIAL #30 of 30
----------------------------
Search Euler = 61.5 95.4 190.4, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 15.7497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.4312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.01888 (9.67)
Highest Score (Z-score): 48.2482 (4.26)
Lowest Score (Z-score): -30.0111 (-3.83)
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 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 0.850 0.242 0.141 48.8527 4.32
2 0.853 0.244 0.142 48.3189 4.27
3 0.805 0.477 0.009 47.9905 4.24
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.852684
2 48.318940
3 47.990452
4 45.902648
5 45.026578
6 44.833060
7 42.492516
8 41.708214
9 41.476393
10 41.383605
11 41.005600
12 40.510042
13 40.499466
14 39.868161
15 39.096215
16 39.081221
17 39.076930
18 38.975610
19 38.508944
20 38.270522
21 38.248009
22 38.235246
23 37.706074
24 37.636863
25 37.337508
26 37.168015
27 36.986395
28 36.892153
29 36.637000
30 36.504438
31 36.401376
32 36.351730
33 36.143955
34 36.133495
35 36.130999
36 36.034833
37 35.677853
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 12 TRIAL #30 of 30
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 12 TRIAL #30 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.805 0.477 0.009 +17.50 4.24 0 1 47.99/ 47.99
2 1 0.850 0.242 0.141 +15.34 4.32 7 3 48.85/ 48.85
3 6 0.654 0.077 0.545 +15.04 3.91 13 2 44.83/ 45.03
#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 $$
1 17.498530 1
2 15.344493 3
3 15.040219 2
$$
-----------------------------
TRANSLATION FUNCTION #9 OF 12
-----------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Set #9: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 27 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 320.5 43.2 316.2 autoMR
4 223.6 29.8 218.5 autoMR
5 313.0 47.9 323.5 autoMR
6 67.2 72.5 184.1 autoMR
7 310.5 40.9 324.2 autoMR
8 220.6 137.4 143.0 autoMR
9 222.1 135.8 137.3 autoMR
10 117.8 109.8 11.8 autoMR
11 226.1 131.6 146.1 autoMR
12 326.6 147.9 55.6 autoMR
13 330.5 44.4 307.9 autoMR
14 49.6 83.9 179.2 autoMR
15 131.6 134.3 35.3 autoMR
16 224.0 49.8 211.4 autoMR
17 224.4 36.7 215.5 autoMR
18 212.8 39.0 220.0 autoMR
19 231.3 58.8 200.0 autoMR
20 113.6 98.6 6.4 autoMR
21 205.8 140.8 117.8 autoMR
22 331.7 154.1 62.3 autoMR
23 224.5 43.4 213.3 autoMR
24 215.6 52.0 215.8 autoMR
25 229.5 46.2 203.4 autoMR
26 123.9 95.8 356.8 autoMR
27 114.1 102.5 13.1 autoMR
SET #9 of 12 TRIAL #1 of 27
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.1055
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 21.6529 (10.21)
Highest Score (Z-score): 76.3983 (5.36)
Lowest Score (Z-score): -18.7723 (-3.96)
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 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 0.883 0.472 0.011 76.9129 5.41
2 0.382 0.974 0.501 71.2953 4.86
3 0.383 0.975 0.502 71.0564 4.84
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.912948
2 71.295293
3 71.056371
4 68.219258
5 63.794906
6 63.555596
7 62.571554
8 62.429114
9 61.828554
10 61.788626
11 61.204584
12 60.486656
13 60.285586
14 59.667191
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #1 of 27
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.883 0.472 0.011 +42.80 5.41 0 1 76.91/ 76.91
2 3 0.383 0.975 0.502 +37.72 4.84 14 3 71.06/ 71.30
3 11 0.679 0.499 0.998 +28.72 3.87 5 1 61.20/ 61.20
#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 $$
1 42.795918 1
2 37.720614 3
3 28.718447 1
$$
SET #9 of 12 TRIAL #2 of 27
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 86.133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.7543 (10.39)
Highest Score (Z-score): 65.911 (4.64)
Lowest Score (Z-score): -25.7811 (-4.19)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.671 0.492 0.996 66.5653 4.70
2 0.863 0.463 0.008 65.7735 4.62
3 0.388 0.970 0.503 61.4631 4.21
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.565295
2 65.773501
3 61.463092
4 61.167976
5 57.964155
6 57.874570
7 57.083736
8 56.042396
9 55.712896
10 55.575144
11 55.524421
12 55.237295
13 54.777734
14 54.764838
15 54.469406
16 54.462422
17 54.332014
18 54.064856
19 54.031521
20 53.929424
21 53.219748
22 53.081722
23 53.060582
24 53.048320
25 52.726752
26 52.700126
27 52.081599
28 51.941909
29 51.824827
30 51.818772
31 51.767779
32 51.693102
33 51.678695
34 51.660329
35 51.486462
36 50.853850
37 50.808614
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #2 of 27
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.671 0.492 0.996 +30.41 4.70 0 1 66.57/ 66.57
2 2 0.863 0.463 0.008 +28.73 4.62 4 1 65.77/ 65.77
3 4 0.388 0.970 0.502 +28.44 4.18 14 3 61.17/ 61.46
#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 $$
1 30.408384 1
2 28.727194 1
3 28.437681 3
$$
SET #9 of 12 TRIAL #3 of 27
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.335
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7767 (10.38)
Highest Score (Z-score): 77.2834 (5.92)
Lowest Score (Z-score): -32.5785 (-4.66)
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 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 0.942 0.476 0.007 78.2298 6.02
2 0.942 0.476 0.007 78.1997 6.01
3 0.183 0.475 0.008 62.2428 4.48
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.229760
2 78.199660
3 62.242842
4 58.821287
5 58.766009
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #3 of 27
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.942 0.476 0.007 +41.76 6.02 0 2 78.23/ 78.23
2 3 0.183 0.475 0.008 +21.77 4.48 5 1 62.24/ 62.24
3 5 0.009 0.939 0.996 +18.49 4.14 9 2 58.77/ 58.82
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 41.764080 2
2 21.766175 1
3 18.493585 2
$$
SET #9 of 12 TRIAL #4 of 27
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8168
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2955 (9.93)
Highest Score (Z-score): 57.5642 (4.36)
Lowest Score (Z-score): -31.5078 (-4.61)
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 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 0.389 0.910 0.196 58.0705 4.41
2 0.099 0.838 0.940 54.5301 4.05
3 0.523 0.164 0.040 51.8402 3.78
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.070502
2 54.530147
3 51.840236
4 51.582514
5 51.246734
6 50.138446
7 50.082140
8 49.981317
9 49.786373
10 48.778400
11 48.723491
12 48.556320
13 48.354718
14 48.318131
15 48.283003
16 47.945784
17 47.436129
18 47.410139
19 47.215027
20 47.168418
21 47.135128
22 46.946324
23 46.931227
24 46.821226
25 46.731480
26 46.708833
27 46.700688
28 46.524335
29 46.509446
30 46.425770
31 46.114404
32 46.014174
33 46.004727
34 45.935019
35 45.919547
36 45.900098
37 45.839828
38 45.526987
39 45.413751
40 45.357297
41 45.349145
42 45.323906
43 45.166171
44 44.991796
45 44.972234
46 44.905134
47 44.621972
48 44.591553
49 44.539604
50 44.430703
51 43.970696
52 43.887064
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #4 of 27
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.389 0.910 0.196 +23.70 4.41 0 1 58.07/ 58.07
2 2 0.099 0.838 0.940 +21.67 4.05 8 1 54.53/ 54.53
3 5 0.462 0.676 0.994 +17.55 3.72 7 1 51.25/ 51.25
#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 $$
1 23.701228 1
2 21.672489 1
3 17.547627 1
$$
SET #9 of 12 TRIAL #5 of 27
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9589 (10.19)
Highest Score (Z-score): 69.0709 (5.41)
Lowest Score (Z-score): -29.8757 (-4.30)
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 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 0.932 0.475 0.999 69.9889 5.50
2 0.202 0.492 0.004 56.6225 4.18
3 0.201 0.491 0.003 56.0375 4.13
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.988936
2 56.622519
3 56.037523
4 55.886050
5 53.984984
6 53.513970
7 53.505780
8 53.338352
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #5 of 27
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.932 0.475 0.999 +31.60 5.50 0 1 69.99/ 69.99
2 8 0.989 0.813 0.693 +19.93 3.86 12 1 53.34/ 53.34
3 5 0.737 0.599 0.748 +19.67 3.93 9 1 53.98/ 53.98
#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 $$
1 31.602977 1
2 19.930643 1
3 19.669619 1
$$
SET #9 of 12 TRIAL #6 of 27
---------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7944
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4791 (10.12)
Highest Score (Z-score): 61.0772 (4.70)
Lowest Score (Z-score): -26.5405 (-3.95)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.372 0.981 0.507 62.0085 4.79
2 0.877 0.471 0.012 59.3244 4.53
3 0.878 0.473 0.014 59.0263 4.50
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.008460
2 59.324392
3 59.026288
4 57.751441
5 57.644011
6 54.458224
7 53.158326
8 53.022675
9 52.585562
10 52.436836
11 51.158802
12 50.994481
13 50.983381
14 50.575999
15 50.541865
16 50.424920
17 50.380480
18 50.125808
19 49.697748
20 49.583599
21 49.506755
22 49.475192
23 48.743088
24 48.631365
25 48.507523
26 48.378143
27 47.884425
28 47.850771
29 47.664136
30 47.564515
31 47.462219
32 47.364126
33 47.291614
34 47.259114
35 47.060170
36 46.891392
37 46.867484
38 46.805450
39 46.464022
40 46.300575
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #6 of 27
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.372 0.981 0.507 +27.15 4.79 0 1 62.01/ 62.01
2 3 0.878 0.473 0.014 +26.26 4.50 14 2 59.03/ 59.32
3 5 0.377 0.487 0.001 +21.91 4.36 15 2 57.64/ 57.75
#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 $$
1 27.147738 1
2 26.260681 2
3 21.912894 2
$$
SET #9 of 12 TRIAL #7 of 27
---------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8599
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1167 (10.34)
Highest Score (Z-score): 66.6904 (5.37)
Lowest Score (Z-score): -34.9575 (-4.46)
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 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 0.930 0.473 0.012 68.1836 5.52
2 0.995 0.826 0.698 53.9611 4.14
3 0.799 0.020 0.358 53.7962 4.13
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.183587
2 53.961054
3 53.796200
4 53.569700
5 53.551585
6 51.350630
7 50.702241
8 50.492694
9 50.383906
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #7 of 27
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.930 0.473 0.012 +28.54 5.52 0 1 68.18/ 68.18
2 5 0.992 0.823 0.697 +20.78 4.10 12 2 53.55/ 53.96
3 4 0.797 0.019 0.357 +15.25 4.11 14 2 53.57/ 53.80
#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 $$
1 28.542875 1
2 20.780260 2
3 15.252707 2
$$
SET #9 of 12 TRIAL #8 of 27
---------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4017
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.13542 (10.44)
Highest Score (Z-score): 46.3244 (3.66)
Lowest Score (Z-score): -36.9585 (-4.32)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.881 0.899 0.040 46.5783 3.68
2 0.854 0.874 0.678 46.5037 3.68
3 0.578 0.483 0.020 46.3806 3.66
#SITES = 133: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.578280
2 46.503696
3 46.380640
4 45.556040
5 44.885682
6 44.703305
7 44.382780
8 44.336092
9 43.942739
10 43.811424
11 43.201481
12 42.346615
13 42.340086
14 41.502541
15 41.473803
16 41.295213
17 41.047320
18 41.022264
19 40.962013
20 40.960111
21 40.603357
22 40.588808
23 40.330139
24 40.161571
25 40.104829
26 40.019390
27 40.005175
28 39.929348
29 39.681950
30 39.674455
31 39.545722
32 39.432049
33 39.366613
34 39.356869
35 39.281523
36 39.259467
37 39.108275
38 39.088994
39 38.972527
40 38.699289
41 38.685815
42 38.601850
43 38.588603
44 38.525315
45 38.498892
46 38.370923
47 38.177136
48 38.132145
49 37.993827
50 37.951385
51 37.935197
52 37.935024
53 37.893827
54 37.774906
55 37.773727
56 37.658079
57 37.648395
58 37.634740
59 37.621668
60 37.618376
61 37.612642
62 37.555288
63 37.452160
64 37.449250
65 37.348355
66 37.254955
67 37.252804
68 37.236159
69 37.118812
70 37.019816
71 36.991244
72 36.922461
73 36.841938
74 36.799647
75 36.683136
76 36.681797
77 36.528763
78 36.524839
79 36.468228
80 36.348903
81 36.298081
82 36.271383
83 36.259135
84 36.242584
85 36.221388
86 36.192392
87 36.171101
88 36.139085
89 36.138912
90 36.120606
91 36.090423
92 36.087330
93 36.017550
94 36.005043
95 35.999867
96 35.964066
97 35.922189
98 35.907682
99 35.887881
100 35.829924
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #8 of 27
0% 100%
|==| DONE
Top 133 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.636 0.128 0.135 +13.12 3.47 0 1 44.38/ 44.38
2 3 0.578 0.483 0.020 +13.04 3.66 9 1 46.38/ 46.38
3 34 0.875 0.478 0.029 +9.90 2.99 8 4 39.36/ 39.36
#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 $$
1 13.116845 1
2 13.043140 1
3 9.900418 4
$$
SET #9 of 12 TRIAL #9 of 27
---------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6872
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.98218 (10.50)
Highest Score (Z-score): 48.158 (3.83)
Lowest Score (Z-score): -46.9612 (-5.23)
Finding symmetry equivalents...
Done
719 unique interpolated peaks in FTF
Storing points...
Done
719 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.292 0.972 0.507 49.3720 3.94
2 0.622 0.996 0.997 47.7511 3.79
3 0.624 0.999 0.997 47.5398 3.77
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.371980
2 47.751097
3 47.539821
4 46.751699
5 46.391851
6 46.385147
7 46.322931
8 46.031875
9 45.844108
10 45.790383
11 45.101241
12 45.039918
13 44.870085
14 43.994455
15 43.988611
16 43.944352
17 43.465048
18 43.328246
19 43.219358
20 42.827737
21 42.747777
22 42.686872
23 42.671860
24 42.228726
25 42.098341
26 41.870828
27 41.772523
28 41.600497
29 41.270285
30 41.200728
31 41.171873
32 40.988760
33 40.945507
34 40.942035
35 40.859482
36 40.795749
37 40.555838
38 40.540314
39 40.406804
40 40.184209
41 40.104674
42 39.892351
43 39.612976
44 39.081009
45 38.871923
46 38.799066
47 38.723259
48 38.513164
49 38.241409
50 38.226054
51 38.167930
52 38.074860
53 38.048457
54 37.582510
55 37.444950
56 37.253503
57 37.233801
58 37.152481
59 37.109405
60 36.986080
61 36.972760
62 36.952526
63 36.938822
64 36.802440
65 36.783307
66 36.730517
67 36.596969
68 36.483143
69 36.446143
70 36.409034
71 35.971995
72 35.958527
73 35.926453
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #9 of 27
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.590 0.470 0.028 +15.59 3.66 0 1 46.39/ 46.39
2 2 0.622 0.996 0.997 +13.49 3.79 10 2 47.75/ 47.75
3 18 0.312 0.784 0.230 +11.02 3.37 12 2 43.33/ 43.99
#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 $$
1 15.593296 1
2 13.493112 2
3 11.023743 2
$$
SET #9 of 12 TRIAL #10 of 27
----------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.9578
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5939 (10.00)
Highest Score (Z-score): 62.3768 (4.98)
Lowest Score (Z-score): -26.1555 (-3.87)
Finding symmetry equivalents...
Done
812 unique interpolated peaks in FTF
Storing points...
Done
812 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.671 0.470 0.015 62.9322 5.03
2 0.647 0.813 0.675 54.7316 4.21
3 0.645 0.811 0.675 54.2590 4.16
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.932154
2 54.731630
3 54.259028
4 52.248159
5 51.946580
6 49.599409
7 49.494148
8 49.475423
9 49.250780
10 48.527296
11 48.366241
12 48.116714
13 47.960308
14 47.481391
15 47.400348
16 47.330725
17 47.202419
18 46.886915
19 46.785302
20 46.760332
21 46.654258
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #10 of 27
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.671 0.470 0.015 +27.03 5.03 0 1 62.93/ 62.93
2 3 0.645 0.811 0.675 +20.99 4.16 13 2 54.26/ 54.73
3 5 0.339 0.596 0.250 +16.49 3.93 11 2 51.95/ 52.25
#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 $$
1 27.028225 1
2 20.989937 2
3 16.486749 2
$$
SET #9 of 12 TRIAL #11 of 27
----------------------------
Search Euler = 226.1 131.6 146.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9189
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.30318 (10.48)
Highest Score (Z-score): 54.7186 (4.52)
Lowest Score (Z-score): -45.9204 (-5.08)
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 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 0.603 0.482 0.037 55.2071 4.57
2 0.285 0.975 0.506 51.5174 4.22
3 0.467 0.912 0.130 49.9610 4.07
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.207074
2 51.517365
3 49.960979
4 49.676167
5 48.808231
6 45.450179
7 45.392959
8 44.467034
9 44.355699
10 44.087107
11 44.037649
12 43.396414
13 43.363646
14 43.207378
15 42.708536
16 41.874596
17 41.527292
18 41.430490
19 41.124585
20 41.106731
21 41.056455
22 40.946215
23 40.891778
24 40.808029
25 40.616647
26 40.564744
27 40.496555
28 40.451508
29 40.360637
30 40.322600
31 40.059279
32 39.883092
33 39.845947
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #11 of 27
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.603 0.482 0.037 +23.09 4.57 0 1 55.21/ 55.21
2 2 0.285 0.975 0.506 +14.43 4.22 14 1 51.52/ 51.52
3 13 0.650 0.120 0.140 +12.83 3.44 9 1 43.36/ 43.36
#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 $$
1 23.085409 1
2 14.432277 1
3 12.827912 1
$$
SET #9 of 12 TRIAL #12 of 27
----------------------------
Search Euler = 326.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.5306
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.50482 (10.36)
Highest Score (Z-score): 53.8501 (4.57)
Lowest Score (Z-score): -37.294 (-4.23)
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 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 0.542 0.675 0.967 54.5226 4.64
2 0.541 0.674 0.966 54.2854 4.61
3 0.824 0.485 0.017 53.5693 4.54
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.522645
2 54.285431
3 53.569329
4 53.233010
5 45.889857
6 45.801051
7 45.092473
8 45.004191
9 44.587239
10 44.443172
11 44.339628
12 44.144385
13 43.778150
14 43.694019
15 43.618024
16 43.026664
17 43.014725
18 41.523716
19 41.459289
20 41.375051
21 41.265671
22 41.246094
23 41.008052
24 40.921323
25 40.864897
26 40.766228
27 40.636671
28 40.535000
29 40.362346
30 40.323125
31 40.231975
32 40.020021
33 39.989421
34 39.900346
35 39.873168
36 39.466793
37 39.397530
38 39.349865
39 39.303670
40 39.284075
41 39.188681
42 38.970439
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #12 of 27
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.542 0.675 0.967 +20.29 4.64 0 2 54.52/ 54.52
2 3 0.824 0.485 0.017 +18.88 4.54 9 2 53.57/ 53.57
3 7 0.093 0.107 0.079 +9.81 3.73 10 1 45.09/ 45.09
#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 $$
1 20.288321 2
2 18.875984 2
3 9.814862 1
$$
SET #9 of 12 TRIAL #13 of 27
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.8438
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.73502 (10.21)
Highest Score (Z-score): 58.5666 (4.98)
Lowest Score (Z-score): -33.988 (-4.09)
Finding symmetry equivalents...
Done
763 unique interpolated peaks in FTF
Storing points...
Done
763 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.953 0.477 0.004 60.7837 5.20
2 0.954 0.477 0.004 60.2671 5.15
3 0.185 0.456 0.008 58.6745 4.99
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.783700
2 60.267130
3 58.674528
4 52.544644
5 49.970223
6 48.275910
7 48.082435
8 48.025346
9 46.871113
10 46.614631
11 46.274081
12 46.151782
13 45.873782
14 44.210696
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #13 of 27
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.954 0.477 0.004 +27.51 5.15 0 2 60.27/ 60.78
2 3 0.185 0.456 0.008 +25.08 4.99 5 1 58.67/ 58.67
3 4 0.649 0.716 0.564 +21.09 4.39 15 1 52.54/ 52.54
#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 $$
1 27.506056 2
2 25.082292 1
3 21.089603 1
$$
SET #9 of 12 TRIAL #14 of 27
----------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2812
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.78012 (10.17)
Highest Score (Z-score): 57.6109 (4.70)
Lowest Score (Z-score): -33.69 (-4.28)
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 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 0.388 0.491 0.001 57.6791 4.71
2 0.371 0.476 0.001 54.7350 4.42
3 0.849 0.436 0.030 54.1876 4.37
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.679062
2 54.735003
3 54.187570
4 49.418267
5 48.145140
6 48.110302
7 47.910134
8 47.185858
9 47.028375
10 46.792437
11 46.463328
12 46.187837
13 45.940563
14 45.828400
15 45.507650
16 45.190882
17 44.847326
18 44.554301
19 44.420691
20 44.316768
21 43.867095
22 43.661316
23 42.939063
24 42.893115
25 42.774684
26 42.642762
27 42.438747
28 42.318728
29 42.315130
30 42.150552
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #14 of 27
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.388 0.491 0.001 +20.27 4.71 0 2 57.68/ 57.68
2 3 0.849 0.436 0.030 +17.83 4.37 10 1 54.19/ 54.19
3 12 0.567 0.274 0.938 +16.16 3.58 7 2 46.19/ 46.19
#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 $$
1 20.266644 2
2 17.826601 1
3 16.159971 2
$$
SET #9 of 12 TRIAL #15 of 27
----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.0502
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.70817 (10.44)
Highest Score (Z-score): 42.9636 (3.57)
Lowest Score (Z-score): -40.6337 (-4.44)
Finding symmetry equivalents...
Done
712 unique interpolated peaks in FTF
Storing points...
Done
712 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.846 0.503 0.980 43.6227 3.63
2 0.843 0.500 0.978 43.4805 3.62
3 0.199 0.904 0.624 43.0147 3.57
#SITES = 126: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 43.622656
2 43.480455
3 43.014739
4 42.744068
5 42.706699
6 42.601022
7 42.546279
8 42.455796
9 42.303807
10 41.644302
11 41.455257
12 41.425200
13 41.371596
14 41.239584
15 41.173182
16 40.890240
17 40.819643
18 40.657144
19 40.635764
20 40.576498
21 40.494572
22 40.166531
23 39.986118
24 39.915031
25 39.087378
26 38.824050
27 38.547779
28 38.496789
29 38.451953
30 38.049279
31 37.982643
32 37.816937
33 37.741202
34 37.665224
35 37.466889
36 37.431818
37 37.367465
38 37.228870
39 37.200070
40 37.135231
41 37.046968
42 36.978530
43 36.755384
44 36.713554
45 36.601826
46 36.370788
47 36.350843
48 36.347837
49 36.330313
50 36.277144
51 36.227363
52 36.162200
53 36.135287
54 36.123340
55 36.021643
56 35.554939
57 35.429927
58 35.271142
59 35.120547
60 35.047400
61 35.016600
62 34.938648
63 34.807264
64 34.710643
65 34.547586
66 34.524530
67 34.497944
68 34.238127
69 34.161505
70 33.935045
71 33.928437
72 33.878321
73 33.870071
74 33.823876
75 33.806085
76 33.708998
77 33.700410
78 33.686535
79 33.676795
80 33.676551
81 33.668338
82 33.656662
83 33.640916
84 33.502212
85 33.492308
86 33.463434
87 33.445839
88 33.375474
89 33.369912
90 33.274939
91 33.072813
92 33.045088
93 32.998611
94 32.937758
95 32.815969
96 32.796854
97 32.733835
98 32.711106
99 32.643258
100 32.520328
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #15 of 27
0% 100%
|==| DONE
Top 126 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 67 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.187 0.933 0.633 +9.96 3.53 0 3 42.55/ 43.01
2 13 0.491 0.496 0.015 +9.69 3.42 12 2 41.37/ 41.37
3 1 0.846 0.503 0.980 +9.65 3.63 14 3 43.62/ 43.62
#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 $$
1 9.961078 3
2 9.693839 2
3 9.647888 3
$$
SET #9 of 12 TRIAL #16 of 27
----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7497
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.93653 (10.01)
Highest Score (Z-score): 50.3534 (4.14)
Lowest Score (Z-score): -40.9576 (-4.98)
Finding symmetry equivalents...
Done
753 unique interpolated peaks in FTF
Storing points...
Done
753 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.024 0.160 0.183 50.7372 4.17
2 0.027 0.163 0.183 50.5776 4.16
3 0.218 0.986 0.497 48.6241 3.96
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.737239
2 50.577628
3 48.624141
4 48.148491
5 47.885393
6 47.883673
7 47.402288
8 45.445320
9 45.195013
10 43.554700
11 43.548687
12 43.281526
13 41.173873
14 40.888682
15 40.669183
16 40.602747
17 40.250361
18 40.182782
19 40.134756
20 40.042447
21 40.035286
22 39.926515
23 39.893959
24 39.787821
25 39.631617
26 39.576689
27 39.520366
28 39.487912
29 39.429408
30 39.142260
31 39.027090
32 38.912751
33 38.901745
34 38.820785
35 38.700312
36 38.699782
37 38.593555
38 37.897695
39 37.830720
40 37.792993
41 37.730930
42 37.568284
43 37.376401
44 37.358903
45 37.324783
46 37.208589
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #16 of 27
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.027 0.163 0.183 +14.65 4.16 0 2 50.58/ 50.74
2 6 0.800 0.466 0.021 +14.48 3.89 11 2 47.88/ 47.89
3 7 0.006 0.487 0.979 +13.76 3.84 10 1 47.40/ 47.40
#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 $$
1 14.645163 2
2 14.479745 2
3 13.759178 1
$$
SET #9 of 12 TRIAL #17 of 27
----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0593
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.00306 (10.05)
Highest Score (Z-score): 47.6947 (3.95)
Lowest Score (Z-score): -31.504 (-3.93)
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 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 0.143 0.490 0.144 48.0239 3.98
2 0.167 0.506 0.157 45.2619 3.71
3 0.204 0.510 0.992 44.6196 3.64
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.023859
2 45.261907
3 44.619558
4 44.105052
5 43.988288
6 43.528055
7 43.141444
8 43.108194
9 43.077256
10 43.044938
11 43.022952
12 42.812134
13 42.708904
14 42.691299
15 42.472186
16 42.455021
17 42.255498
18 41.875262
19 41.864603
20 41.815215
21 41.803666
22 41.793001
23 41.733821
24 41.530598
25 41.287021
26 41.184628
27 41.150394
28 40.887533
29 40.880300
30 40.797305
31 40.600926
32 40.364794
33 40.307168
34 40.224615
35 40.054142
36 39.164368
37 39.057606
38 39.038658
39 39.021151
40 38.925501
41 38.919961
42 38.916932
43 38.806431
44 38.790594
45 38.639022
46 38.413456
47 38.406727
48 38.357096
49 38.272183
50 38.250440
51 38.082271
52 37.528990
53 37.522519
54 37.514179
55 37.470921
56 37.426378
57 37.265609
58 37.264974
59 37.244316
60 37.140935
61 37.048762
62 36.885493
63 36.710495
64 36.707663
65 36.697187
66 36.646368
67 36.561915
68 36.517149
69 36.416413
70 36.407668
71 36.227875
72 36.164625
73 36.146232
74 35.971813
75 35.945873
76 35.922654
77 35.873352
78 35.849093
79 35.812890
80 35.811843
81 35.776220
82 35.764730
83 35.758558
84 35.601376
85 35.485966
86 35.470278
87 35.351757
88 35.239089
89 35.228552
90 35.102658
91 35.056412
92 35.048153
93 35.032786
94 35.018885
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #17 of 27
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.143 0.490 0.144 +14.22 3.98 0 2 48.02/ 48.02
2 7 0.053 0.510 0.369 +10.66 3.50 7 1 43.14/ 43.14
3 17 0.019 0.606 0.129 +10.47 3.41 4 4 42.26/ 44.11
#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 $$
1 14.217209 2
2 10.661603 1
3 10.469895 4
$$
SET #9 of 12 TRIAL #18 of 27
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4332
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.95567 (10.26)
Highest Score (Z-score): 44.8142 (3.69)
Lowest Score (Z-score): -31.585 (-3.76)
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 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 0.273 0.452 0.618 45.8714 3.79
2 0.274 0.453 0.619 45.5890 3.77
3 0.580 0.237 0.070 44.6950 3.68
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.871364
2 45.588976
3 44.694992
4 44.647077
5 43.972387
6 43.169710
7 43.079506
8 43.059682
9 43.043126
10 42.945237
11 42.817604
12 42.280340
13 42.207638
14 42.093044
15 42.037084
16 42.026163
17 41.780430
18 41.625188
19 41.464368
20 41.462921
21 41.408120
22 41.404630
23 41.401636
24 41.334763
25 41.229936
26 41.093608
27 40.982152
28 40.277327
29 40.043188
30 39.745044
31 39.147190
32 39.045030
33 38.990405
34 38.954554
35 38.776587
36 38.688144
37 38.544869
38 38.427847
39 38.260592
40 38.153810
41 38.008335
42 37.973195
43 37.904821
44 37.766975
45 37.744391
46 37.695231
47 37.557078
48 37.372601
49 37.332318
50 37.237166
51 37.132702
52 37.055956
53 36.993137
54 36.718952
55 36.716800
56 36.630653
57 36.467239
58 36.420449
59 36.400536
60 36.188117
61 36.164920
62 36.114387
63 36.018838
64 35.992857
65 35.921257
66 35.746287
67 35.745879
68 35.653555
69 35.645040
70 35.632447
71 35.617289
72 35.534917
73 35.395921
74 35.352383
75 35.302189
76 35.241102
77 35.198886
78 35.176805
79 35.052382
80 35.027620
81 35.026536
82 34.768676
83 34.656652
84 34.579776
85 34.567620
86 34.540457
87 34.503288
88 34.499198
89 34.442438
90 34.326747
91 34.321220
92 34.216775
93 34.205298
94 34.162204
95 34.146689
96 34.115626
97 34.113545
98 34.059360
99 34.042451
100 33.969296
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #18 of 27
0% 100%
|==| DONE
Top 123 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.274 0.453 0.619 +10.44 3.77 0 2 45.59/ 45.87
2 15 0.060 0.831 0.931 +9.22 3.42 13 4 42.04/ 42.04
3 18 0.069 0.466 0.129 +8.67 3.38 14 5 41.63/ 41.78
#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 $$
1 10.444842 2
2 9.223013 4
3 8.668948 5
$$
SET #9 of 12 TRIAL #19 of 27
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.822
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.95482 (10.25)
Highest Score (Z-score): 49.5319 (4.15)
Lowest Score (Z-score): -38.508 (-4.44)
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 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 0.563 0.995 0.999 50.5853 4.26
2 0.564 0.996 0.999 50.3573 4.23
3 0.018 0.153 0.185 49.6597 4.17
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.585274
2 50.357285
3 49.659742
4 49.267644
5 49.043719
6 48.951402
7 47.973869
8 47.889375
9 46.461052
10 45.999412
11 45.615498
12 44.878502
13 43.520262
14 43.459350
15 43.336330
16 42.622312
17 42.310581
18 42.237535
19 41.945007
20 41.879477
21 41.649747
22 41.543855
23 41.404118
24 41.331740
25 40.963901
26 40.932999
27 40.743691
28 40.620478
29 40.606173
30 40.523426
31 40.108398
32 40.088197
33 39.877884
34 39.598823
35 39.509403
36 39.136521
37 38.941429
38 38.879045
39 38.772244
40 38.737693
41 38.599459
42 38.154901
43 38.137830
44 38.033808
45 37.977094
46 37.865988
47 37.744055
48 37.712917
49 37.599937
50 37.578978
51 37.520347
52 37.132020
53 37.118168
54 36.870628
55 36.568475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #19 of 27
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.346 0.042 0.359 +13.25 4.10 0 2 48.95/ 49.04
2 4 0.016 0.154 0.185 +11.48 4.13 9 3 49.27/ 49.66
3 8 0.173 0.899 0.782 +11.10 3.99 13 2 47.89/ 47.97
#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 $$
1 13.251810 2
2 11.479935 3
3 11.097386 2
$$
SET #9 of 12 TRIAL #20 of 27
----------------------------
Search Euler = 113.6 98.6 6.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.25
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.06822 (9.96)
Highest Score (Z-score): 47.8304 (3.99)
Lowest Score (Z-score): -35.455 (-4.37)
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 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 0.662 0.488 0.009 48.8332 4.09
2 0.161 0.498 0.986 47.6835 3.98
3 0.728 0.192 0.768 47.4538 3.95
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.833222
2 47.683492
3 47.453797
4 45.900971
5 45.463842
6 44.293566
7 43.940050
8 43.814730
9 43.643080
10 43.487981
11 42.281610
12 42.106689
13 42.101268
14 41.788513
15 41.683660
16 41.332741
17 40.804261
18 40.788987
19 40.746799
20 40.576111
21 40.490278
22 40.216313
23 40.109854
24 39.822074
25 39.809911
26 39.787020
27 39.538627
28 39.321725
29 39.118361
30 38.947471
31 38.863956
32 38.768063
33 38.665194
34 38.632982
35 38.471551
36 38.112646
37 38.051031
38 37.955318
39 37.911007
40 37.880584
41 37.831207
42 37.714680
43 37.655426
44 37.175114
45 37.060750
46 37.018898
47 36.984002
48 36.978441
49 36.937086
50 36.927230
51 36.910219
52 36.844354
53 36.840939
54 36.838681
55 36.773975
56 36.745988
57 36.696432
58 36.618572
59 36.531389
60 36.528703
61 36.522475
62 36.346439
63 36.334192
64 36.235109
65 36.198591
66 36.178968
67 36.167157
68 36.155706
69 36.149957
70 36.108482
71 36.096419
72 36.064953
73 36.049130
74 35.879390
75 35.862986
76 35.798363
77 35.772311
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #20 of 27
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.662 0.488 0.009 +15.14 4.09 0 1 48.83/ 48.83
2 2 0.161 0.498 0.986 +14.06 3.98 10 1 47.68/ 47.68
3 4 0.727 0.282 0.045 +11.73 3.80 5 2 45.90/ 45.90
#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 $$
1 15.139392 1
2 14.057890 1
3 11.728129 2
$$
SET #9 of 12 TRIAL #21 of 27
----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0365
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.88776 (10.25)
Highest Score (Z-score): 55.5903 (4.75)
Lowest Score (Z-score): -36.224 (-4.20)
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 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 0.630 0.002 0.010 55.9598 4.79
2 0.630 1.000 0.011 55.3859 4.73
3 0.877 0.464 0.027 52.8020 4.48
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.959756
2 55.385898
3 52.802045
4 47.299231
5 47.030966
6 47.029663
7 44.842275
8 44.695521
9 43.140689
10 42.671246
11 42.534669
12 42.369806
13 42.196677
14 42.142952
15 42.054395
16 42.028598
17 41.864800
18 41.773786
19 41.350893
20 41.320888
21 41.261959
22 41.255663
23 41.150542
24 41.019564
25 40.902765
26 40.824374
27 40.787454
28 40.711664
29 40.634962
30 40.209815
31 40.128367
32 40.025037
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #21 of 27
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.630 0.002 0.010 +17.41 4.79 0 2 55.96/ 55.96
2 3 0.877 0.464 0.027 +16.06 4.48 8 2 52.80/ 52.80
3 7 0.209 0.507 0.528 +9.01 3.70 14 1 44.84/ 44.84
#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 $$
1 17.406416 2
2 16.055176 2
3 9.008263 1
$$
SET #9 of 12 TRIAL #22 of 27
----------------------------
Search Euler = 331.7 154.1 62.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 77.4444
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.83736 (10.51)
Highest Score (Z-score): 56.1863 (5.07)
Lowest Score (Z-score): -44.4121 (-4.49)
Finding symmetry equivalents...
Done
723 unique interpolated peaks in FTF
Storing points...
Done
723 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.535 0.687 0.978 56.6756 5.12
2 0.536 0.688 0.979 56.6530 5.12
3 0.819 0.473 0.020 52.1707 4.69
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.675613
2 56.653039
3 52.170666
4 47.002865
5 46.642488
6 46.595667
7 46.217367
8 46.013811
9 44.459575
10 44.056484
11 43.616447
12 43.548491
13 43.411249
14 42.720321
15 41.639236
16 41.273751
17 41.224637
18 41.071003
19 40.599758
20 40.264609
21 39.960463
22 39.844543
23 39.394119
24 39.324460
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #22 of 27
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.535 0.687 0.978 +21.33 5.12 0 2 56.68/ 56.68
2 3 0.819 0.473 0.020 +19.50 4.69 9 1 52.17/ 52.17
3 8 0.264 0.131 0.934 +12.68 4.11 10 2 46.01/ 46.22
#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 $$
1 21.330397 2
2 19.500484 1
3 12.682028 2
$$
SET #9 of 12 TRIAL #23 of 27
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.029
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.86962 (10.07)
Highest Score (Z-score): 48.7289 (4.16)
Lowest Score (Z-score): -36.192 (-4.27)
Finding symmetry equivalents...
Done
812 unique interpolated peaks in FTF
Storing points...
Done
812 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.007 0.474 0.981 49.9668 4.28
2 0.520 0.828 0.698 47.4668 4.03
3 0.214 0.987 0.501 45.1484 3.80
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.966812
2 47.466821
3 45.148365
4 43.306551
5 42.427522
6 42.396851
7 41.509390
8 41.359811
9 41.179090
10 41.084058
11 41.069186
12 40.907142
13 40.512345
14 40.344650
15 40.187091
16 40.115121
17 39.874213
18 39.849971
19 39.839280
20 39.830329
21 39.804353
22 39.728513
23 39.714584
24 39.679342
25 39.456917
26 39.398740
27 39.125270
28 39.094792
29 38.977192
30 38.455057
31 38.365789
32 38.253008
33 38.237742
34 38.091782
35 37.974935
36 37.886998
37 37.839426
38 37.634373
39 37.455306
40 37.445807
41 37.425375
42 37.330028
43 37.176425
44 37.144480
45 37.087787
46 37.077654
47 37.045070
48 37.012179
49 36.955781
50 36.857173
51 36.728248
52 36.610155
53 36.458502
54 36.421701
55 36.281171
56 36.250482
57 36.110637
58 36.104585
59 36.053797
60 36.014039
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #23 of 27
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.520 0.828 0.698 +15.80 4.03 0 1 47.47/ 47.47
2 1 0.007 0.474 0.981 +13.51 4.28 12 1 49.97/ 49.97
3 6 0.050 0.500 0.366 +9.09 3.53 11 2 42.40/ 42.43
#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 $$
1 15.801222 1
2 13.513203 1
3 9.086632 2
$$
SET #9 of 12 TRIAL #24 of 27
----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.7825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.60672 (10.05)
Highest Score (Z-score): 52.0182 (4.42)
Lowest Score (Z-score): -36.4895 (-4.39)
Finding symmetry equivalents...
Done
750 unique interpolated peaks in FTF
Storing points...
Done
750 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.040 0.167 0.179 52.3154 4.45
2 0.059 0.195 0.190 48.0126 4.02
3 0.784 0.472 0.029 45.8259 3.80
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.315373
2 48.012569
3 45.825859
4 45.358162
5 44.949636
6 44.142210
7 43.995448
8 43.533196
9 43.015337
10 42.880705
11 42.701368
12 42.021249
13 41.548889
14 41.396838
15 41.155220
16 41.082114
17 40.917716
18 40.811959
19 40.347031
20 40.307821
21 40.306796
22 39.673687
23 39.669284
24 39.431169
25 39.403867
26 39.325982
27 39.234220
28 39.105984
29 39.048253
30 38.971716
31 38.927291
32 38.900802
33 38.760951
34 38.694284
35 38.653696
36 38.506795
37 38.334462
38 38.264564
39 38.259050
40 38.173888
41 38.164875
42 38.160484
43 38.110725
44 38.098026
45 37.879667
46 37.817116
47 37.796475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #24 of 27
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.040 0.167 0.179 +14.87 4.45 0 2 52.32/ 52.32
2 5 0.216 0.413 0.616 +13.75 3.72 11 2 44.95/ 44.95
3 3 0.784 0.472 0.029 +12.23 3.80 11 1 45.83/ 45.83
#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 $$
1 14.874513 2
2 13.753199 2
3 12.229690 1
$$
SET #9 of 12 TRIAL #25 of 27
----------------------------
Search Euler = 229.5 46.2 203.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.931
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.18404 (9.93)
Highest Score (Z-score): 51.8767 (4.40)
Lowest Score (Z-score): -34.9146 (-4.34)
Finding symmetry equivalents...
Done
729 unique interpolated peaks in FTF
Storing points...
Done
729 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.528 0.845 0.702 52.1562 4.43
2 0.528 0.846 0.702 52.1336 4.43
3 0.761 0.849 0.694 50.5014 4.26
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.156216
2 52.133644
3 50.501385
4 47.614323
5 46.971718
6 46.616009
7 44.748144
8 42.624992
9 42.610724
10 42.373646
11 42.218831
12 41.120390
13 41.027148
14 40.881571
15 40.846160
16 40.826512
17 40.677221
18 40.566162
19 40.527200
20 40.459139
21 40.360232
22 40.260898
23 40.223562
24 40.193436
25 40.141011
26 39.874692
27 39.821525
28 39.797056
29 39.779304
30 39.595587
31 39.582257
32 39.069111
33 39.056241
34 38.972086
35 38.888596
36 38.802776
37 38.659543
38 38.616214
39 38.608946
40 38.575926
41 38.520040
42 38.447996
43 38.407436
44 38.359024
45 38.192526
46 38.135134
47 38.112976
48 37.942415
49 37.913468
50 37.869923
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #25 of 27
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.528 0.845 0.702 +17.84 4.43 0 2 52.16/ 52.16
2 3 0.761 0.849 0.694 +16.45 4.26 5 1 50.50/ 50.50
3 4 0.054 0.631 0.138 +13.66 3.97 16 1 47.61/ 47.61
#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 $$
1 17.836294 2
2 16.446723 1
3 13.659017 1
$$
SET #9 of 12 TRIAL #26 of 27
----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1701
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.59096 (9.90)
Highest Score (Z-score): 57.8625 (5.08)
Lowest Score (Z-score): -33.8996 (-4.19)
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 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 0.640 0.232 0.954 58.5999 5.15
2 0.643 0.234 0.955 58.2033 5.11
3 0.128 0.076 0.651 46.2567 3.91
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.599910
2 58.203270
3 46.256723
4 45.826043
5 45.814720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #26 of 27
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.643 0.234 0.955 +24.46 5.11 0 2 58.20/ 58.60
2 5 0.368 0.888 0.946 +12.09 3.86 7 2 45.81/ 45.83
3 3 0.128 0.076 0.651 +11.27 3.91 11 1 46.26/ 46.26
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.462702 2
2 12.093893 2
3 11.270553 1
$$
SET #9 of 12 TRIAL #27 of 27
----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 14.0497
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.778
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.06291 (10.01)
Highest Score (Z-score): 50.9097 (4.48)
Lowest Score (Z-score): -34.035 (-4.01)
Finding symmetry equivalents...
Done
726 unique interpolated peaks in FTF
Storing points...
Done
726 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.668 0.493 0.020 51.3232 4.52
2 0.213 0.178 0.301 47.4882 4.14
3 0.707 0.172 0.770 46.1874 4.01
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.323230
2 47.488242
3 46.187405
4 46.097484
5 43.869502
6 43.830071
7 43.656921
8 42.601405
9 42.390704
10 42.369518
11 41.302940
12 41.072709
13 40.649246
14 40.562036
15 40.476533
16 40.287498
17 39.473336
18 39.056568
19 38.880365
20 38.696337
21 38.231090
22 38.052154
23 37.929073
24 37.896400
25 37.887185
26 37.734033
27 37.668659
28 37.497922
29 37.269329
30 37.075905
31 36.810731
32 36.710452
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 12 TRIAL #27 of 27
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 12 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 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.668 0.493 0.020 +18.70 4.52 0 1 51.32/ 51.32
2 8 0.717 0.875 0.968 +11.21 3.65 8 2 42.60/ 42.60
3 4 0.707 0.171 0.769 +10.90 4.00 9 2 46.10/ 46.19
#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 $$
1 18.703950 1
2 11.210794 2
3 10.896622 2
$$
------------------------------
TRANSLATION FUNCTION #10 OF 12
------------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Set #10: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 38 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 117.8 109.8 11.8 autoMR
4 243.5 67.4 188.0 autoMR
5 49.9 78.5 182.4 autoMR
6 320.5 43.2 316.2 autoMR
7 313.0 47.9 323.5 autoMR
8 237.1 63.9 195.9 autoMR
9 231.3 58.8 200.0 autoMR
10 233.2 52.2 200.9 autoMR
11 211.8 27.6 231.5 autoMR
12 121.4 117.0 10.9 autoMR
13 113.6 98.6 6.4 autoMR
14 67.2 72.5 184.1 autoMR
15 115.5 107.6 0.7 autoMR
16 222.1 135.8 137.3 autoMR
17 232.7 47.7 206.8 autoMR
18 59.2 92.9 168.0 autoMR
19 224.0 49.8 211.4 autoMR
20 232.5 134.3 153.4 autoMR
21 114.1 102.5 13.1 autoMR
22 310.5 40.9 324.2 autoMR
23 48.3 48.8 209.1 autoMR
24 220.6 137.4 143.0 autoMR
25 119.8 99.6 4.1 autoMR
26 326.6 147.9 55.6 autoMR
27 215.6 52.0 215.8 autoMR
28 229.6 65.2 198.9 autoMR
29 123.9 95.8 356.8 autoMR
30 49.3 132.9 149.8 autoMR
31 212.8 39.0 220.0 autoMR
32 330.5 44.4 307.9 autoMR
33 319.8 147.1 41.2 autoMR
34 224.5 43.4 213.3 autoMR
35 118.9 120.9 17.7 autoMR
36 324.0 141.7 51.0 autoMR
37 131.7 126.3 21.3 autoMR
38 303.3 128.1 17.2 autoMR
SET #10 of 12 TRIAL #1 of 38
----------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.2368
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4933 (10.45)
Highest Score (Z-score): 63.7002 (4.33)
Lowest Score (Z-score): -22.6186 (-3.93)
Finding symmetry equivalents...
Done
788 unique interpolated peaks in FTF
Storing points...
Done
788 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.952 0.794 0.331 64.6135 4.41
2 0.951 0.794 0.331 64.6072 4.41
3 0.849 0.465 0.021 61.9519 4.16
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.613457
2 64.607177
3 61.951868
4 61.647338
5 60.925661
6 60.656967
7 59.079369
8 58.829456
9 58.683092
10 58.130072
11 58.097813
12 56.334478
13 56.207599
14 56.042429
15 55.785953
16 55.740353
17 55.739607
18 55.260910
19 55.164872
20 54.708518
21 54.110384
22 53.746825
23 53.452432
24 53.335702
25 53.334684
26 53.285741
27 53.196524
28 53.110987
29 52.857423
30 52.815032
31 52.740071
32 52.713487
33 52.586897
34 52.504596
35 52.468686
36 52.322576
37 52.146982
38 52.108120
39 51.889108
40 51.281108
41 51.237141
42 51.034764
43 50.910578
44 50.812572
45 50.760597
46 50.599591
47 50.383403
48 50.171524
49 50.152368
50 50.068257
51 50.014278
52 49.794935
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #1 of 38
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #1 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.952 0.794 0.331 +26.34 4.41 0 2 64.61/ 64.61
2 5 0.787 0.962 0.535 +25.09 4.06 8 1 60.93/ 60.93
3 4 0.849 0.465 0.020 +24.37 4.13 9 2 61.65/ 61.95
#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 $$
1 26.343364 2
2 25.089980 1
3 24.369390 2
$$
SET #10 of 12 TRIAL #2 of 38
----------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7764 (10.40)
Highest Score (Z-score): 63.1049 (4.46)
Lowest Score (Z-score): -24.8345 (-4.00)
Finding symmetry equivalents...
Done
725 unique interpolated peaks in FTF
Storing points...
Done
725 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.827 0.454 0.014 63.7525 4.52
2 0.825 0.453 0.013 63.5055 4.50
3 0.297 0.273 0.855 62.8025 4.43
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.752541
2 63.505512
3 62.802511
4 59.361517
5 58.978656
6 58.966873
7 57.731021
8 56.395081
9 56.315153
10 55.748964
11 54.717027
12 54.514920
13 54.250884
14 53.605022
15 52.800471
16 52.757014
17 52.719725
18 52.704345
19 52.449755
20 51.711903
21 51.525081
22 51.334973
23 51.169481
24 51.008193
25 50.931975
26 50.439090
27 50.427297
28 50.281002
29 50.162283
30 50.092629
31 49.864684
32 49.759135
33 49.443293
34 49.110824
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #2 of 38
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #2 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.827 0.454 0.014 +31.57 4.52 0 2 63.75/ 63.75
2 3 0.297 0.273 0.855 +25.06 4.43 10 1 62.80/ 62.80
3 4 0.105 0.478 0.489 +24.76 4.10 13 1 59.36/ 59.36
#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 $$
1 31.567918 2
2 25.057319 1
3 24.756284 1
$$
SET #10 of 12 TRIAL #3 of 38
----------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.3883
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5327 (10.40)
Highest Score (Z-score): 67.5701 (5.20)
Lowest Score (Z-score): -26.3813 (-3.84)
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 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 0.644 0.468 0.009 68.5934 5.29
2 0.934 0.981 0.492 64.2305 4.88
3 0.379 0.497 0.994 60.1545 4.48
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.593372
2 64.230539
3 60.154461
4 56.074143
5 55.162088
6 55.074505
7 51.501961
8 51.399960
9 50.717448
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #3 of 38
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #3 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.644 0.468 0.009 +35.63 5.29 0 1 68.59/ 68.59
2 2 0.934 0.981 0.492 +28.85 4.88 14 1 64.23/ 64.23
3 7 0.798 0.466 0.492 +19.15 3.65 13 3 51.50/ 55.16
#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 $$
1 35.625306 1
2 28.849574 1
3 19.150995 3
$$
SET #10 of 12 TRIAL #4 of 38
----------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6934
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7458 (10.24)
Highest Score (Z-score): 56.2741 (4.25)
Lowest Score (Z-score): -30.9001 (-4.26)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.148 0.016 0.513 56.5477 4.28
2 0.967 0.009 0.524 55.3248 4.16
3 0.969 0.013 0.526 54.8801 4.12
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.547686
2 55.324843
3 54.880073
4 52.739163
5 51.930097
6 51.789702
7 51.724294
8 51.303802
9 51.150627
10 49.121451
11 48.665012
12 48.520852
13 48.356822
14 48.081098
15 46.691109
16 46.503294
17 46.414411
18 45.633408
19 45.591318
20 45.554588
21 45.529207
22 45.190703
23 45.135807
24 44.957515
25 44.443340
26 44.265424
27 44.167550
28 43.976388
29 43.878388
30 43.770901
31 43.750477
32 43.747035
33 43.705795
34 43.612970
35 43.583742
36 43.523043
37 43.484861
38 43.399957
39 43.362134
40 43.262622
41 43.215537
42 43.109920
43 43.012017
44 42.997828
45 42.939240
46 42.763083
47 42.705742
48 42.624640
49 42.510942
50 42.392781
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #4 of 38
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #4 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.148 0.016 0.513 +22.20 4.28 0 1 56.55/ 56.55
2 3 0.969 0.013 0.526 +16.67 4.12 4 4 54.88/ 55.32
3 10 0.023 0.493 0.508 +13.40 3.55 10 2 49.12/ 49.12
#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 $$
1 22.197002 1
2 16.668492 4
3 13.397196 2
$$
SET #10 of 12 TRIAL #5 of 38
----------------------------
Search Euler = 49.9 78.5 182.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0172 (10.15)
Highest Score (Z-score): 62.7794 (4.80)
Lowest Score (Z-score): -30.0624 (-4.34)
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 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 0.996 0.965 0.500 63.3798 4.86
2 0.448 0.919 0.136 58.6886 4.40
3 0.449 0.919 0.136 58.6239 4.39
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.379799
2 58.688638
3 58.623912
4 57.075755
5 53.311926
6 52.087834
7 51.843603
8 51.765803
9 51.417691
10 51.373511
11 51.168883
12 51.098055
13 50.362323
14 49.857755
15 49.820223
16 49.251703
17 49.151073
18 49.072973
19 48.983398
20 48.626182
21 48.592490
22 47.896312
23 47.701438
24 47.560386
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #5 of 38
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #5 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.996 0.965 0.500 +24.75 4.86 0 1 63.38/ 63.38
2 4 0.548 0.444 1.000 +23.30 4.24 14 1 57.08/ 57.08
3 2 0.448 0.919 0.136 +21.25 4.40 14 2 58.69/ 58.69
#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 $$
1 24.752507 1
2 23.296676 1
3 21.253655 2
$$
SET #10 of 12 TRIAL #6 of 38
----------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8812
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1755 (9.93)
Highest Score (Z-score): 71.8066 (5.60)
Lowest Score (Z-score): -20.8371 (-3.73)
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 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 0.659 0.474 0.001 73.2482 5.75
2 0.898 0.465 0.004 65.0828 4.92
3 0.897 0.465 0.004 64.8871 4.90
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.248153
2 65.082842
3 64.887129
4 60.265736
5 59.876358
6 57.035630
7 56.658453
8 56.534331
9 56.108399
10 56.066561
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #6 of 38
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #6 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.659 0.474 0.001 +36.48 5.75 0 1 73.25/ 73.25
2 3 0.897 0.465 0.004 +27.18 4.90 5 2 64.89/ 65.08
3 7 0.412 0.509 0.963 +22.35 4.08 6 2 56.66/ 56.66
#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 $$
1 36.477083 1
2 27.176942 2
3 22.350639 2
$$
SET #10 of 12 TRIAL #7 of 38
----------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4092 (9.87)
Highest Score (Z-score): 71.0625 (5.54)
Lowest Score (Z-score): -22.8548 (-3.98)
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 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 0.663 0.478 0.999 71.5166 5.58
2 0.162 0.476 0.000 64.2586 4.85
3 0.893 0.456 0.005 61.0040 4.52
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.516590
2 64.258577
3 61.003985
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #7 of 38
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #7 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.663 0.478 0.999 +35.66 5.58 0 1 71.52/ 71.52
2 2 0.162 0.476 0.000 +26.69 4.85 10 1 64.26/ 64.26
3 3 0.893 0.456 0.005 +23.13 4.52 5 1 61.00/ 61.00
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.660933 1
2 26.685431 1
3 23.132577 1
$$
SET #10 of 12 TRIAL #8 of 38
----------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.1575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5357 (10.20)
Highest Score (Z-score): 61.3773 (4.89)
Lowest Score (Z-score): -29.9379 (-4.07)
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 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 0.145 0.015 0.509 61.7134 4.92
2 0.145 0.015 0.510 61.5510 4.90
3 0.917 0.019 0.487 59.9059 4.74
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.713399
2 61.551025
3 59.905887
4 59.211109
5 53.744372
6 53.515536
7 53.416398
8 51.750746
9 50.367105
10 49.721841
11 49.541829
12 49.004024
13 48.163648
14 47.921951
15 47.847491
16 47.507788
17 47.449586
18 47.393949
19 47.382519
20 46.884250
21 46.269097
22 45.862762
23 45.712637
24 45.700165
25 45.660415
26 45.539319
27 45.454687
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #8 of 38
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #8 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.145 0.015 0.509 +28.93 4.92 0 2 61.71/ 61.71
2 4 0.916 0.020 0.486 +23.37 4.67 5 2 59.21/ 59.91
3 10 0.228 0.506 0.984 +20.34 3.74 14 2 49.72/ 50.37
#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 $$
1 28.927729 2
2 23.366567 2
3 20.343878 2
$$
SET #10 of 12 TRIAL #9 of 38
----------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.8159
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1217 (10.26)
Highest Score (Z-score): 58.2375 (4.59)
Lowest Score (Z-score): -28.7495 (-3.89)
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 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 0.135 0.016 0.508 58.9964 4.67
2 0.242 0.511 0.986 52.8860 4.07
3 0.240 0.510 0.986 52.6618 4.05
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.996390
2 52.885994
3 52.661821
4 52.147075
5 51.850990
6 50.598152
7 50.415727
8 50.313027
9 50.271448
10 49.730732
11 49.567275
12 49.526556
13 49.189131
14 48.904694
15 48.355414
16 48.312748
17 48.144823
18 48.110040
19 47.935661
20 47.339747
21 46.951743
22 46.881668
23 46.787795
24 46.176413
25 46.120722
26 46.091046
27 45.956020
28 45.762916
29 45.128121
30 44.997557
31 44.944917
32 44.728560
33 43.942165
34 43.880874
35 43.727802
36 43.640873
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #9 of 38
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #9 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.135 0.016 0.508 +27.77 4.67 0 1 59.00/ 59.00
2 3 0.240 0.510 0.986 +19.61 4.05 14 2 52.66/ 52.89
3 11 0.516 0.485 0.011 +18.14 3.75 14 3 49.57/ 50.60
#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 $$
1 27.766023 1
2 19.609201 2
3 18.135297 3
$$
SET #10 of 12 TRIAL #10 of 38
-----------------------------
Search Euler = 233.2 52.2 200.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9012
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4427 (9.99)
Highest Score (Z-score): 60.7339 (4.84)
Lowest Score (Z-score): -26.5795 (-3.91)
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 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 0.127 0.012 0.508 61.1407 4.88
2 0.980 0.019 0.524 52.4211 4.00
3 0.985 0.022 0.527 51.2721 3.89
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.140676
2 52.421075
3 51.272093
4 51.146845
5 51.067409
6 50.019529
7 49.780815
8 49.614933
9 49.162208
10 47.809830
11 47.809543
12 47.017773
13 46.999728
14 46.575343
15 46.435785
16 46.289340
17 46.238069
18 46.084334
19 45.394774
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #10 of 38
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #10 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.127 0.012 0.508 +29.64 4.88 0 1 61.14/ 61.14
2 5 0.924 0.089 0.411 +18.14 3.87 6 1 51.07/ 51.07
3 7 0.524 0.487 0.017 +16.84 3.74 14 2 49.78/ 49.78
#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 $$
1 29.641127 1
2 18.138014 1
3 16.844591 2
$$
SET #10 of 12 TRIAL #11 of 38
-----------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5925
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.208 (10.15)
Highest Score (Z-score): 62.3482 (5.04)
Lowest Score (Z-score): -32.2588 (-4.28)
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 0.732 0.489 0.996 63.4572 5.15
2 0.731 0.486 0.995 63.3633 5.14
3 0.224 0.499 0.013 58.5711 4.67
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.457201
2 63.363284
3 58.571115
4 51.034234
5 50.809988
6 50.414867
7 50.134380
8 49.384513
9 49.219897
10 48.990088
11 48.637756
12 47.481454
13 47.339306
14 47.152513
15 47.132094
16 46.581966
17 46.539904
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #11 of 38
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #11 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.731 0.486 0.995 +31.45 5.14 0 2 63.36/ 63.46
2 3 0.224 0.499 0.013 +23.94 4.67 10 1 58.57/ 58.57
3 4 0.056 0.298 0.458 +15.39 3.92 16 1 51.03/ 51.03
#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 $$
1 31.446835 2
2 23.938067 1
3 15.394921 1
$$
SET #10 of 12 TRIAL #12 of 38
-----------------------------
Search Euler = 121.4 117.0 10.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6021 (10.23)
Highest Score (Z-score): 60.0674 (4.84)
Lowest Score (Z-score): -27.4168 (-3.72)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.369 0.485 0.988 60.2799 4.86
2 0.929 0.971 0.489 58.5564 4.69
3 0.106 0.364 0.232 50.4989 3.90
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.279881
2 58.556403
3 50.498896
4 50.484516
5 50.348382
6 50.062315
7 48.810902
8 48.195101
9 48.050249
10 47.324048
11 47.203845
12 47.166672
13 47.112813
14 47.090282
15 46.975725
16 46.937642
17 46.742267
18 46.394695
19 46.289437
20 45.948156
21 45.871215
22 45.475388
23 45.436222
24 45.331620
25 45.291292
26 45.275577
27 45.172682
28 44.868297
29 44.701033
30 44.574605
31 44.159937
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #12 of 38
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #12 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.929 0.971 0.489 +23.32 4.69 0 1 58.56/ 58.56
2 1 0.369 0.485 0.988 +20.06 4.86 14 1 60.28/ 60.28
3 5 0.106 0.363 0.232 +15.69 3.89 11 2 50.35/ 50.50
#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 $$
1 23.323195 1
2 20.062300 1
3 15.685960 2
$$
SET #10 of 12 TRIAL #13 of 38
-----------------------------
Search Euler = 113.6 98.6 6.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.78755 (10.47)
Highest Score (Z-score): 55.0568 (4.52)
Lowest Score (Z-score): -36.9854 (-4.28)
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 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 0.641 0.480 0.007 55.2323 4.53
2 0.153 0.511 0.999 55.0887 4.52
3 0.382 0.496 0.987 51.0839 4.14
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.232323
2 55.088700
3 51.083852
4 49.725748
5 49.188256
6 49.163353
7 48.130320
8 47.917968
9 47.862155
10 45.881258
11 45.130053
12 44.916216
13 44.632063
14 44.557804
15 44.539234
16 44.458375
17 44.451473
18 44.430601
19 44.145580
20 43.981031
21 43.979471
22 43.839981
23 43.700447
24 43.006505
25 42.948377
26 42.557117
27 42.475442
28 42.096525
29 42.061872
30 41.953212
31 41.950488
32 41.899512
33 41.604226
34 41.427809
35 41.386535
36 41.184639
37 41.099089
38 40.953025
39 40.868597
40 40.845659
41 40.842918
42 40.818017
43 40.212255
44 40.082963
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #13 of 38
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #13 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.641 0.480 0.007 +24.22 4.53 0 1 55.23/ 55.23
2 2 0.153 0.511 0.999 +21.59 4.52 10 1 55.09/ 55.09
3 7 0.448 0.026 0.502 +13.56 3.85 14 2 48.13/ 48.13
#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 $$
1 24.220979 1
2 21.586021 1
3 13.563366 2
$$
SET #10 of 12 TRIAL #14 of 38
-----------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.0483
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.57953 (10.65)
Highest Score (Z-score): 60.1779 (4.85)
Lowest Score (Z-score): -34.2034 (-4.02)
Finding symmetry equivalents...
Done
756 unique interpolated peaks in FTF
Storing points...
Done
756 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.341 0.023 0.525 60.7685 4.90
2 0.342 0.023 0.525 60.5511 4.88
3 0.267 0.249 0.832 53.0471 4.18
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.768462
2 60.551060
3 53.047127
4 51.432079
5 51.074266
6 49.478747
7 49.301583
8 47.674671
9 46.710293
10 46.529967
11 46.522350
12 46.449950
13 45.651489
14 45.114682
15 44.950457
16 44.895259
17 44.894759
18 44.868138
19 44.640989
20 44.620526
21 44.563683
22 44.524698
23 44.212788
24 44.016692
25 44.006593
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #14 of 38
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #14 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.342 0.023 0.525 +20.72 4.88 0 2 60.55/ 60.77
2 3 0.267 0.249 0.832 +16.27 4.18 9 1 53.05/ 53.05
3 12 0.377 0.497 0.513 +13.54 3.56 10 1 46.45/ 46.45
#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 $$
1 20.717548 2
2 16.270882 1
3 13.537931 1
$$
SET #10 of 12 TRIAL #15 of 38
-----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7096
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.42458 (10.56)
Highest Score (Z-score): 61.6133 (5.04)
Lowest Score (Z-score): -39.2592 (-4.52)
Finding symmetry equivalents...
Done
712 unique interpolated peaks in FTF
Storing points...
Done
712 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.158 0.495 0.988 62.9996 5.17
2 0.643 0.465 0.999 56.7844 4.58
3 0.644 0.465 1.000 55.8930 4.50
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.999575
2 56.784413
3 55.893038
4 49.009231
5 48.603647
6 48.184675
7 48.029518
8 47.896404
9 47.366106
10 46.659169
11 46.484231
12 46.380432
13 46.317479
14 45.960466
15 45.583461
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #15 of 38
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #15 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.158 0.495 0.988 +30.10 5.17 0 1 63.00/ 63.00
2 2 0.643 0.465 0.999 +25.70 4.58 10 2 56.78/ 56.78
3 4 0.445 0.712 0.288 +11.29 3.84 8 2 49.01/ 49.01
#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 $$
1 30.100224 1
2 25.704863 2
3 11.293599 2
$$
SET #10 of 12 TRIAL #16 of 38
-----------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.47432 (10.19)
Highest Score (Z-score): 55.4134 (4.51)
Lowest Score (Z-score): -33.805 (-4.25)
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 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 0.549 0.455 0.007 56.4448 4.61
2 0.552 0.458 0.009 56.3288 4.60
3 0.312 0.978 0.363 50.2731 4.00
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.444772
2 56.328846
3 50.273083
4 49.858183
5 49.336484
6 48.669670
7 48.586686
8 47.756799
9 47.702291
10 47.702141
11 47.350092
12 47.055899
13 46.694138
14 46.448227
15 46.242560
16 45.769445
17 45.613289
18 45.341344
19 44.081198
20 43.716113
21 43.696533
22 43.691456
23 43.606683
24 43.551347
25 43.352430
26 43.161630
27 43.161475
28 42.860710
29 42.493986
30 42.087387
31 42.079937
32 42.004683
33 41.799033
34 41.765359
35 41.629008
36 41.563477
37 41.311111
38 41.184447
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #16 of 38
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #16 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.552 0.458 0.009 +22.15 4.60 0 2 56.33/ 56.44
2 5 0.312 0.488 0.986 +19.56 3.91 5 2 49.34/ 49.34
3 10 0.197 0.999 0.501 +17.09 3.75 14 2 47.70/ 47.70
#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 $$
1 22.146381 2
2 19.561339 2
3 17.087172 2
$$
SET #10 of 12 TRIAL #17 of 38
-----------------------------
Search Euler = 232.7 47.7 206.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6092
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.48 (10.04)
Highest Score (Z-score): 57.1004 (4.65)
Lowest Score (Z-score): -32.5711 (-4.29)
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 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 0.133 0.010 0.502 57.6488 4.70
2 0.885 0.697 0.945 51.6419 4.10
3 0.235 0.972 0.350 51.5661 4.09
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.648791
2 51.641863
3 51.566063
4 51.124229
5 49.181540
6 48.650421
7 48.448179
8 47.667753
9 47.207490
10 47.163218
11 47.146162
12 46.899772
13 46.836373
14 46.378856
15 46.258989
16 45.987675
17 45.960564
18 45.297900
19 44.684282
20 44.663392
21 44.563803
22 44.436468
23 44.408850
24 44.284091
25 44.121122
26 44.120781
27 43.440336
28 43.330544
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #17 of 38
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #17 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.133 0.010 0.502 +24.93 4.70 0 1 57.65/ 57.65
2 3 0.235 0.972 0.350 +16.52 4.09 5 1 51.57/ 51.57
3 8 0.641 0.384 0.736 +15.27 3.71 10 1 47.67/ 47.67
#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 $$
1 24.933347 1
2 16.524007 1
3 15.273568 1
$$
SET #10 of 12 TRIAL #18 of 38
-----------------------------
Search Euler = 59.2 92.9 168.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.4838
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.31142 (10.43)
Highest Score (Z-score): 51.3127 (4.22)
Lowest Score (Z-score): -33.9593 (-3.96)
Finding symmetry equivalents...
Done
779 unique interpolated peaks in FTF
Storing points...
Done
779 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.061 0.008 0.527 52.1364 4.30
2 0.062 0.010 0.529 51.5410 4.24
3 0.552 0.463 0.012 51.2507 4.21
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.136441
2 51.540996
3 51.250728
4 51.126765
5 50.977716
6 48.339808
7 48.249479
8 48.225596
9 48.155224
10 47.606452
11 47.442259
12 47.195189
13 47.018800
14 45.922604
15 45.869914
16 45.857538
17 45.243953
18 44.686802
19 44.537862
20 44.380479
21 44.045814
22 42.121030
23 42.030076
24 41.910902
25 41.870215
26 41.711244
27 41.054391
28 40.921483
29 40.921275
30 40.834412
31 40.725092
32 40.711744
33 40.587858
34 40.572933
35 40.442210
36 40.380909
37 40.372305
38 40.180587
39 39.976040
40 39.620382
41 39.619370
42 39.596690
43 39.572764
44 39.419862
45 39.207291
46 39.135565
47 39.127162
48 38.835848
49 38.802112
50 38.685452
51 38.416240
52 38.336927
53 38.129325
54 38.127739
55 38.048245
56 37.998114
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #18 of 38
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #18 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.062 0.010 0.529 +18.02 4.24 0 2 51.54/ 52.14
2 5 0.554 0.465 0.013 +16.46 4.19 14 2 50.98/ 51.25
3 4 0.828 0.114 0.201 +15.84 4.20 11 1 51.13/ 51.13
#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 $$
1 18.019410 2
2 16.456436 2
3 15.842926 1
$$
SET #10 of 12 TRIAL #19 of 38
-----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7888
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.69401 (10.17)
Highest Score (Z-score): 57.0536 (4.66)
Lowest Score (Z-score): -31.3358 (-4.03)
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 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 0.242 0.984 0.351 57.7874 4.73
2 0.886 0.709 0.943 54.3752 4.39
3 0.123 0.008 0.500 52.9669 4.25
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.787383
2 54.375185
3 52.966920
4 51.826436
5 50.348571
6 48.988701
7 48.663833
8 48.396783
9 47.008879
10 46.508602
11 46.475117
12 46.026997
13 45.420652
14 45.318313
15 45.150368
16 45.012780
17 44.966152
18 44.771761
19 44.530816
20 43.972616
21 43.376432
22 43.110544
23 42.922677
24 42.906328
25 42.906290
26 42.793195
27 42.768339
28 42.720558
29 42.424192
30 42.235999
31 42.172977
32 42.172064
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #19 of 38
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #19 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.242 0.984 0.351 +23.89 4.73 0 1 57.79/ 57.79
2 3 0.123 0.008 0.500 +21.33 4.25 5 1 52.97/ 52.97
3 2 0.886 0.709 0.943 +17.73 4.39 11 2 54.38/ 54.38
#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 $$
1 23.887962 1
2 21.325928 1
3 17.732544 2
$$
SET #10 of 12 TRIAL #20 of 38
-----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.93758 (10.19)
Highest Score (Z-score): 51.6685 (4.10)
Lowest Score (Z-score): -30.4663 (-3.97)
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 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 0.304 0.491 0.992 52.1786 4.15
2 0.986 0.017 0.508 51.3711 4.07
3 0.984 0.015 0.507 50.8448 4.01
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.178592
2 51.371140
3 50.844780
4 50.348989
5 48.772700
6 48.568857
7 48.096460
8 47.863651
9 47.834358
10 47.761752
11 47.505338
12 47.465483
13 47.160900
14 47.068714
15 47.057389
16 47.033317
17 46.959822
18 46.781867
19 46.712295
20 46.469810
21 45.971995
22 45.943062
23 45.878983
24 45.799358
25 45.669080
26 45.321152
27 45.301492
28 45.293658
29 44.955022
30 44.682961
31 44.595061
32 44.558855
33 44.228659
34 44.166948
35 44.155393
36 44.018623
37 43.616342
38 43.592071
39 43.564061
40 43.409793
41 43.339747
42 42.828102
43 42.753322
44 42.608408
45 42.457949
46 42.238305
47 42.218554
48 41.958643
49 41.905163
50 41.891312
51 41.600307
52 41.535752
53 41.160867
54 41.084443
55 41.030335
56 40.742190
57 40.198089
58 40.121441
59 39.934129
60 39.563844
61 39.423630
62 39.378925
63 39.343107
64 39.216952
65 39.135843
66 38.942475
67 38.734057
68 38.685635
69 38.541404
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #20 of 38
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #20 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.210 0.994 0.495 +20.27 3.97 0 2 50.35/ 50.35
2 1 0.304 0.491 0.992 +15.96 4.15 14 1 52.18/ 52.18
3 12 0.038 0.912 0.613 +15.05 3.68 5 1 47.47/ 47.47
#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 $$
1 20.272806 2
2 15.957188 1
3 15.053416 1
$$
SET #10 of 12 TRIAL #21 of 38
-----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.15575 (10.30)
Highest Score (Z-score): 51.6825 (4.32)
Lowest Score (Z-score): -33.7686 (-3.97)
Finding symmetry equivalents...
Done
758 unique interpolated peaks in FTF
Storing points...
Done
758 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.641 0.482 0.013 52.0240 4.35
2 0.385 0.503 0.003 49.1032 4.07
3 0.389 0.507 0.006 48.9959 4.06
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.024027
2 49.103179
3 48.995930
4 46.704005
5 46.679853
6 46.455154
7 46.417804
8 46.365867
9 46.364825
10 45.570712
11 45.327120
12 45.228524
13 45.077228
14 44.868473
15 44.840060
16 44.802531
17 43.638154
18 43.599628
19 43.339515
20 42.629852
21 41.669564
22 41.628989
23 41.518728
24 40.483296
25 40.313453
26 40.288112
27 40.169744
28 40.145715
29 40.020013
30 39.793171
31 39.649539
32 39.457676
33 39.344536
34 39.259395
35 38.973562
36 38.943390
37 38.938649
38 38.910297
39 38.878688
40 38.841849
41 38.595337
42 38.587925
43 38.582735
44 38.529476
45 38.479107
46 38.453715
47 38.305937
48 38.205968
49 38.201235
50 38.163452
51 37.909428
52 37.856200
53 37.820924
54 37.451190
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #21 of 38
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #21 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.641 0.482 0.013 +20.99 4.35 0 1 52.02/ 52.02
2 10 0.930 0.001 0.489 +12.09 3.73 13 2 45.57/ 45.57
3 8 0.147 0.063 0.028 +12.04 3.81 10 2 46.37/ 46.42
#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 $$
1 20.990000 1
2 12.090604 2
3 12.042644 2
$$
SET #10 of 12 TRIAL #22 of 38
-----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6172
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7667 (10.08)
Highest Score (Z-score): 60.11 (4.90)
Lowest Score (Z-score): -30.216 (-4.07)
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 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 0.653 0.471 0.002 60.8074 4.97
2 0.161 0.481 0.003 54.3063 4.32
3 0.070 0.996 0.492 53.8615 4.28
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.807430
2 54.306347
3 53.861513
4 50.632845
5 49.789388
6 49.759117
7 48.568773
8 47.523689
9 47.459437
10 46.438874
11 46.147467
12 45.972245
13 45.635406
14 45.599727
15 45.238975
16 44.583752
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #22 of 38
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #22 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.653 0.471 0.002 +26.15 4.97 0 1 60.81/ 60.81
2 2 0.161 0.481 0.003 +18.19 4.32 10 1 54.31/ 54.31
3 3 0.070 0.996 0.492 +16.33 4.28 14 2 53.86/ 53.86
#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 $$
1 26.154642 1
2 18.187639 1
3 16.327870 2
$$
SET #10 of 12 TRIAL #23 of 38
-----------------------------
Search Euler = 48.3 48.8 209.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.4425
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.59794 (10.05)
Highest Score (Z-score): 48.7011 (4.09)
Lowest Score (Z-score): -32.7707 (-4.01)
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 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 0.063 0.975 0.516 49.1083 4.13
2 0.112 0.283 0.956 48.3354 4.05
3 0.114 0.285 0.957 48.2583 4.04
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.108282
2 48.335415
3 48.258274
4 46.015338
5 45.826370
6 45.756090
7 45.629015
8 45.282862
9 45.084205
10 44.989288
11 43.849295
12 42.368453
13 42.276576
14 42.276139
15 42.119504
16 42.034423
17 41.556050
18 41.360581
19 41.256375
20 41.207566
21 40.928668
22 40.856010
23 40.703635
24 40.348583
25 39.594530
26 39.421802
27 39.316251
28 39.281595
29 39.250046
30 39.155406
31 39.114960
32 39.081868
33 38.889519
34 38.872306
35 38.608132
36 38.445206
37 38.414091
38 38.297377
39 37.883000
40 37.394981
41 37.260088
42 37.237688
43 37.151910
44 37.138404
45 37.062937
46 37.053548
47 37.039252
48 36.997964
49 36.936551
50 36.885173
51 36.852095
52 36.746601
53 36.657416
54 36.527820
55 36.519478
56 36.502507
57 36.463184
58 36.426919
59 36.424185
60 36.224105
61 36.171480
62 36.037442
63 35.995255
64 35.989293
65 35.828843
66 35.809478
67 35.746435
68 35.635620
69 35.618337
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #23 of 38
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #23 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.063 0.975 0.516 +15.86 4.13 0 1 49.11/ 49.11
2 10 0.128 0.479 0.648 +12.68 3.72 10 1 44.99/ 44.99
3 5 0.108 0.478 0.006 +12.26 3.80 15 1 45.83/ 45.83
#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 $$
1 15.858006 1
2 12.679670 1
3 12.256493 1
$$
SET #10 of 12 TRIAL #24 of 38
-----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.2622
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.78648 (10.37)
Highest Score (Z-score): 55.0712 (4.66)
Lowest Score (Z-score): -30.2139 (-3.57)
Finding symmetry equivalents...
Done
713 unique interpolated peaks in FTF
Storing points...
Done
713 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.313 0.497 0.987 55.7691 4.72
2 0.118 0.073 0.856 51.5840 4.32
3 0.317 0.983 0.365 50.3478 4.20
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.769099
2 51.584033
3 50.347837
4 49.055490
5 48.714922
6 48.152365
7 47.824549
8 47.643277
9 47.091250
10 46.229080
11 46.174608
12 45.380751
13 44.379094
14 43.931618
15 43.863925
16 43.346756
17 43.180818
18 42.560340
19 42.429979
20 42.429825
21 42.414993
22 42.242748
23 41.688503
24 41.600283
25 41.559615
26 41.496368
27 41.216988
28 41.166640
29 41.122292
30 40.512561
31 40.234457
32 39.882312
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #24 of 38
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #24 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.313 0.497 0.987 +23.46 4.72 0 1 55.77/ 55.77
2 5 0.346 0.713 0.312 +17.65 4.04 9 2 48.71/ 49.06
3 8 0.202 0.998 0.499 +16.55 3.94 14 1 47.64/ 47.64
#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 $$
1 23.456899 1
2 17.653279 2
3 16.545551 1
$$
SET #10 of 12 TRIAL #25 of 38
-----------------------------
Search Euler = 119.8 99.6 4.1, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3751
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.45211 (10.48)
Highest Score (Z-score): 51.289 (4.38)
Lowest Score (Z-score): -44.6377 (-4.78)
Finding symmetry equivalents...
Done
745 unique interpolated peaks in FTF
Storing points...
Done
745 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.644 0.470 0.006 52.4419 4.49
2 0.146 0.494 0.995 51.8143 4.43
3 0.145 0.494 0.994 51.2923 4.38
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.441884
2 51.814326
3 51.292329
4 45.475619
5 45.311993
6 45.171943
7 45.171795
8 43.920853
9 43.610432
10 43.380842
11 43.335226
12 43.236507
13 42.138918
14 42.061962
15 41.892834
16 41.726230
17 41.720492
18 41.584302
19 41.413644
20 41.033455
21 40.880624
22 40.622602
23 40.094271
24 39.644981
25 39.080665
26 39.018178
27 38.953063
28 38.731531
29 38.617077
30 38.615656
31 38.434241
32 38.406336
33 38.373714
34 38.349582
35 38.279056
36 38.054840
37 37.728022
38 37.697923
39 37.547130
40 37.472821
41 37.417200
42 37.396912
43 37.386505
44 37.194995
45 37.174701
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #25 of 38
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #25 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.644 0.470 0.006 +22.52 4.49 0 1 52.44/ 52.44
2 2 0.146 0.494 0.995 +21.04 4.43 10 2 51.81/ 51.81
3 5 0.447 0.705 0.287 +12.60 3.80 10 2 45.31/ 45.48
#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 $$
1 22.516307 1
2 21.035142 2
3 12.601308 2
$$
SET #10 of 12 TRIAL #26 of 38
-----------------------------
Search Euler = 326.6 147.9 55.6, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 77.9954
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.83894 (9.88)
Highest Score (Z-score): 50.3382 (4.20)
Lowest Score (Z-score): -29.3547 (-3.87)
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 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 0.172 0.893 0.576 50.7316 4.24
2 0.755 0.103 0.228 47.6926 3.93
3 0.752 0.101 0.227 47.6577 3.93
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.731565
2 47.692642
3 47.657687
4 46.708678
5 46.620208
6 46.402386
7 45.606499
8 45.596820
9 45.096362
10 45.049869
11 44.916018
12 44.798566
13 44.684947
14 44.380457
15 44.106185
16 42.691060
17 42.651720
18 42.630392
19 42.554704
20 42.169886
21 41.962931
22 41.792207
23 41.606097
24 41.588031
25 41.466663
26 41.461580
27 41.404265
28 41.376877
29 41.293454
30 41.161253
31 40.894822
32 40.890464
33 40.737908
34 40.683919
35 40.498655
36 40.304023
37 40.236795
38 40.153455
39 40.118846
40 40.030875
41 40.026067
42 39.994617
43 39.963082
44 39.939354
45 39.915493
46 39.883824
47 39.868300
48 39.622015
49 39.369148
50 39.190127
51 39.170267
52 39.035774
53 38.892969
54 38.761262
55 38.720845
56 38.421447
57 38.384319
58 38.300184
59 38.279915
60 38.198901
61 38.185970
62 38.160939
63 38.106671
64 37.971569
65 37.969850
66 37.834824
67 37.795930
68 37.736569
69 37.593913
70 37.491942
71 37.370883
72 37.308035
73 37.294954
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #26 of 38
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #26 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.172 0.893 0.576 +18.53 4.24 0 1 50.73/ 50.73
2 8 0.473 0.517 0.213 +13.27 3.72 14 2 45.60/ 45.61
3 10 0.469 0.776 0.207 +12.85 3.66 13 2 45.05/ 45.10
#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 $$
1 18.532508 1
2 13.272010 2
3 12.849718 2
$$
SET #10 of 12 TRIAL #27 of 38
-----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.0264
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.1529 (10.06)
Highest Score (Z-score): 47.2426 (3.79)
Lowest Score (Z-score): -31.8173 (-4.07)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.537 0.075 0.931 47.9905 3.86
2 0.538 0.075 0.932 47.7467 3.84
3 0.248 0.993 0.351 45.8471 3.65
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.990515
2 47.746670
3 45.847088
4 44.960266
5 44.165235
6 44.071915
7 43.901793
8 43.757314
9 43.576570
10 43.472843
11 43.117463
12 42.960145
13 42.950599
14 42.882148
15 42.857818
16 42.830957
17 42.698119
18 42.569054
19 42.562009
20 42.051209
21 42.033254
22 41.979509
23 41.927633
24 41.881116
25 41.216134
26 41.181416
27 41.097582
28 40.911543
29 40.907198
30 40.760751
31 40.744621
32 40.744264
33 40.674189
34 40.646241
35 40.612790
36 40.568710
37 40.457253
38 40.432408
39 40.195326
40 39.830205
41 39.785340
42 39.637851
43 39.605527
44 39.493677
45 39.463674
46 39.447681
47 39.313374
48 39.271525
49 39.236500
50 39.214193
51 39.120171
52 39.062023
53 38.990028
54 38.909785
55 38.600484
56 38.590782
57 38.516249
58 38.493048
59 38.408674
60 38.287308
61 38.274579
62 38.274383
63 38.222431
64 38.214712
65 38.124383
66 37.908860
67 37.897120
68 37.831088
69 37.825362
70 37.702186
71 37.697195
72 37.601011
73 37.511094
74 37.420130
75 37.410448
76 37.221734
77 37.177271
78 37.071935
79 36.629304
80 36.603809
81 36.575525
82 36.546554
83 36.443335
84 36.369127
85 36.284794
86 36.240484
87 36.229198
88 36.111855
89 36.093049
90 36.085912
91 36.051674
92 36.017027
93 35.913729
94 35.769993
95 35.766747
96 35.712400
97 35.697106
98 35.682566
99 35.675617
100 35.611587
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #27 of 38
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #27 of 38
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 2 0.538 0.075 0.932 +14.43 3.84 0 2 47.75/ 47.99
2 7 0.906 0.742 0.943 +13.33 3.46 12 4 43.90/ 43.90
3 4 0.862 0.117 0.421 +12.34 3.56 14 1 44.96/ 44.96
#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 $$
1 14.427335 2
2 13.325934 4
3 12.339775 1
$$
SET #10 of 12 TRIAL #28 of 38
-----------------------------
Search Euler = 229.6 65.2 198.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.3795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.20425 (10.36)
Highest Score (Z-score): 54.657 (4.77)
Lowest Score (Z-score): -36.6052 (-4.04)
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 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 0.142 0.018 0.506 54.8368 4.79
2 0.245 0.516 0.977 51.1210 4.43
3 0.898 0.012 0.481 48.3668 4.17
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.836777
2 51.121013
3 48.366824
4 47.872547
5 47.680767
6 46.928378
7 46.912475
8 46.691956
9 45.280226
10 44.406749
11 44.269623
12 44.196019
13 43.937688
14 43.568749
15 42.902386
16 42.871939
17 42.849391
18 42.548353
19 42.033987
20 41.664072
21 41.456242
22 41.431286
23 40.559434
24 40.444131
25 40.193950
26 40.178332
27 40.101477
28 40.067814
29 39.780388
30 39.644065
31 39.490071
32 39.388706
33 39.258430
34 39.229231
35 39.106813
36 38.848019
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #28 of 38
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #28 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.142 0.018 0.506 +23.41 4.79 0 1 54.84/ 54.84
2 2 0.245 0.516 0.977 +17.34 4.43 14 1 51.12/ 51.12
3 5 0.508 0.484 0.000 +15.61 4.10 14 2 47.68/ 47.87
#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 $$
1 23.409806 1
2 17.337022 1
3 15.609694 2
$$
SET #10 of 12 TRIAL #29 of 38
-----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.2761
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.10717 (10.23)
Highest Score (Z-score): 48.1811 (4.02)
Lowest Score (Z-score): -37.399 (-4.35)
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 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 0.428 0.677 0.275 48.1827 4.02
2 0.420 0.669 0.272 47.7529 3.97
3 0.131 0.471 0.990 47.7399 3.97
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.182715
2 47.752942
3 47.739863
4 47.571950
5 47.205466
6 45.792055
7 45.708240
8 43.696753
9 43.516090
10 43.465574
11 43.394455
12 42.289243
13 42.008751
14 41.900859
15 41.835335
16 41.737553
17 41.652857
18 41.559277
19 41.353909
20 41.348209
21 41.256254
22 40.870835
23 40.754258
24 40.720204
25 40.632717
26 40.522173
27 40.299065
28 40.210132
29 39.945207
30 39.615985
31 39.576001
32 39.551508
33 39.310062
34 39.307099
35 39.301727
36 39.278474
37 39.122877
38 39.097902
39 39.050792
40 39.009987
41 38.994844
42 38.974882
43 38.951738
44 38.847814
45 38.777719
46 38.616746
47 38.519207
48 38.380384
49 38.203414
50 38.123283
51 38.092730
52 38.019364
53 37.947102
54 37.889642
55 37.872096
56 37.786177
57 37.782126
58 37.773257
59 37.753874
60 37.655903
61 37.531120
62 37.405505
63 37.274299
64 37.109344
65 37.045741
66 36.928623
67 36.771868
68 36.588651
69 36.303048
70 36.293527
71 36.283395
72 36.256544
73 36.132430
74 36.122472
75 36.010787
76 36.008982
77 35.991264
78 35.857998
79 35.837596
80 35.822199
81 35.725595
82 35.429411
83 35.425685
84 35.387891
85 35.227028
86 35.186334
87 35.176572
88 35.083435
89 35.033900
90 34.889579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #29 of 38
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #29 of 38
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.131 0.471 0.990 +17.29 3.97 0 2 47.74/ 47.74
2 7 0.640 0.449 0.979 +14.58 3.77 10 5 45.71/ 45.79
3 2 0.420 0.669 0.272 +13.61 3.97 8 4 47.75/ 48.18
#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 $$
1 17.288239 2
2 14.581176 5
3 13.607571 4
$$
SET #10 of 12 TRIAL #30 of 38
-----------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.9685
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.56024 (10.39)
Highest Score (Z-score): 59.4477 (4.99)
Lowest Score (Z-score): -39.8276 (-4.56)
Finding symmetry equivalents...
Done
721 unique interpolated peaks in FTF
Storing points...
Done
721 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.003 0.981 0.529 59.5974 5.01
2 0.726 0.001 0.505 58.4847 4.90
3 0.746 0.017 0.514 55.0878 4.57
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.597404
2 58.484733
3 55.087809
4 47.984370
5 46.850337
6 46.510338
7 46.434930
8 44.712208
9 42.923198
10 42.724524
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #30 of 38
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #30 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.003 0.981 0.529 +23.39 5.01 0 1 59.60/ 59.60
2 2 0.726 0.001 0.505 +18.67 4.90 6 2 58.48/ 58.48
3 4 0.789 0.472 0.998 +11.20 3.89 15 2 47.98/ 47.98
#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 $$
1 23.385404 1
2 18.672311 2
3 11.197600 2
$$
SET #10 of 12 TRIAL #31 of 38
-----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1215
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.12648 (10.22)
Highest Score (Z-score): 49.0359 (4.10)
Lowest Score (Z-score): -36.8831 (-4.30)
Finding symmetry equivalents...
Done
790 unique interpolated peaks in FTF
Storing points...
Done
790 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.236 0.462 0.612 49.4737 4.14
2 0.117 0.016 0.498 49.1728 4.11
3 0.117 0.016 0.499 49.0341 4.10
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.473697
2 49.172798
3 49.034110
4 48.271932
5 44.158317
6 43.790248
7 43.476024
8 43.444277
9 43.435092
10 43.418359
11 43.403469
12 43.206769
13 43.093846
14 42.903840
15 41.838661
16 40.631181
17 40.607249
18 40.561546
19 40.345781
20 39.717856
21 39.670400
22 39.417625
23 39.400767
24 39.332431
25 39.321094
26 39.204648
27 39.126153
28 39.118008
29 39.106299
30 38.895814
31 38.888497
32 38.875293
33 38.781846
34 38.710271
35 38.707241
36 38.640882
37 38.493002
38 38.406111
39 38.358627
40 38.212375
41 38.165032
42 38.086363
43 38.019792
44 38.003384
45 37.898706
46 37.409692
47 37.279995
48 37.268464
49 36.893518
50 36.863519
51 36.811230
52 36.572254
53 36.421679
54 36.404418
55 36.395236
56 36.385123
57 36.284201
58 36.271102
59 36.252783
60 36.251942
61 36.225720
62 36.137600
63 36.064067
64 35.982939
65 35.977088
66 35.940536
67 35.910706
68 35.901867
69 35.864805
70 35.863441
71 35.825827
72 35.802136
73 35.738695
74 35.724335
75 35.723771
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #31 of 38
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #31 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.724 0.497 0.985 +12.89 4.02 0 1 48.27/ 48.27
2 6 0.971 0.461 0.636 +11.68 3.59 11 3 43.79/ 43.79
3 2 0.117 0.016 0.498 +11.66 4.11 14 2 49.17/ 49.17
#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 $$
1 12.889797 1
2 11.677954 3
3 11.664366 2
$$
SET #10 of 12 TRIAL #32 of 38
-----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 77.8148
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.62483 (9.82)
Highest Score (Z-score): 61.2319 (5.36)
Lowest Score (Z-score): -28.9703 (-3.83)
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 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 0.891 0.468 0.998 61.4092 5.37
2 0.655 0.474 1.000 54.8100 4.70
3 0.658 0.476 0.001 54.4423 4.66
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.409200
2 54.809957
3 54.442315
4 52.772586
5 49.027974
6 46.825391
7 46.654702
8 46.271861
9 44.979711
10 44.967937
11 44.771011
12 44.749869
13 44.347498
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #32 of 38
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #32 of 38
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.891 0.468 0.998 +25.46 5.37 0 1 61.41/ 61.41
2 4 0.855 0.964 0.521 +19.92 4.49 14 2 52.77/ 52.77
3 2 0.655 0.474 1.000 +18.31 4.70 5 2 54.81/ 54.81
#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 $$
1 25.458552 1
2 19.924536 2
3 18.305203 2
$$
SET #10 of 12 TRIAL #33 of 38
-----------------------------
Search Euler = 319.8 147.1 41.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.1496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.11698 (9.79)
Highest Score (Z-score): 48.3225 (4.11)
Lowest Score (Z-score): -31.724 (-4.07)
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 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 0.190 0.919 0.574 49.4621 4.23
2 0.187 0.916 0.573 49.1610 4.19
3 0.987 0.090 0.255 47.7976 4.06
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.462116
2 49.161014
3 47.797636
4 47.559187
5 46.726975
6 46.539588
7 46.168868
8 45.628816
9 45.605314
10 45.547634
11 45.352295
12 45.175390
13 45.098663
14 44.429870
15 43.972400
16 43.451937
17 43.147396
18 42.955729
19 42.861160
20 42.783657
21 42.730790
22 42.723023
23 42.235444
24 42.117456
25 41.941274
26 41.931730
27 41.924956
28 41.893280
29 41.804653
30 41.561462
31 41.373466
32 40.432277
33 40.374988
34 40.298265
35 40.134542
36 40.039229
37 39.932426
38 39.508478
39 39.336530
40 39.257911
41 39.190321
42 39.128546
43 39.084031
44 38.831779
45 38.824033
46 38.627286
47 38.602951
48 38.547379
49 38.476357
50 38.437786
51 38.063504
52 37.959223
53 37.595585
54 37.515277
55 37.456789
56 37.246912
57 37.123890
58 37.042650
59 36.862792
60 36.748231
61 36.746197
62 36.722579
63 36.557239
64 36.206709
65 36.158138
66 36.139198
67 36.098249
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #33 of 38
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #33 of 38
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.187 0.916 0.573 +16.19 4.19 0 4 49.16/ 49.46
2 4 0.988 0.091 0.255 +13.64 4.03 11 2 47.56/ 47.80
3 8 0.684 0.049 0.653 +13.31 3.83 9 1 45.63/ 45.63
#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 $$
1 16.185322 4
2 13.640210 2
3 13.311580 1
$$
SET #10 of 12 TRIAL #34 of 38
-----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.858
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.35975 (10.17)
Highest Score (Z-score): 50.3522 (4.33)
Lowest Score (Z-score): -38.6703 (-4.43)
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 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 0.122 0.007 0.496 51.9476 4.48
2 0.119 0.004 0.494 51.4812 4.44
3 0.234 0.980 0.354 49.9914 4.29
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.947647
2 51.481170
3 49.991429
4 49.960237
5 47.000360
6 45.866380
7 45.540865
8 44.711397
9 43.443464
10 43.193507
11 42.940189
12 42.829293
13 42.818545
14 42.669112
15 42.283440
16 41.089308
17 41.047301
18 41.014057
19 40.749883
20 40.383700
21 40.212469
22 39.955170
23 39.872050
24 39.700915
25 39.587480
26 39.569259
27 39.059149
28 38.964188
29 38.909987
30 38.695860
31 38.667463
32 38.656340
33 38.623118
34 38.488394
35 38.408631
36 38.260998
37 38.176049
38 38.141870
39 38.110928
40 38.039457
41 37.847244
42 37.182137
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #34 of 38
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #34 of 38
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.119 0.004 0.494 +17.44 4.44 0 3 51.48/ 51.95
2 4 0.232 0.979 0.353 +16.15 4.29 5 2 49.96/ 49.99
3 5 0.891 0.702 0.945 +10.17 4.00 14 1 47.00/ 47.00
#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 $$
1 17.440816 3
2 16.147536 2
3 10.165194 1
$$
SET #10 of 12 TRIAL #35 of 38
-----------------------------
Search Euler = 118.9 120.9 17.7, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.0137
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.11057 (10.44)
Highest Score (Z-score): 48.0803 (4.21)
Lowest Score (Z-score): -38.0812 (-4.04)
Finding symmetry equivalents...
Done
751 unique interpolated peaks in FTF
Storing points...
Done
751 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.392 0.980 0.370 48.2659 4.23
2 0.391 0.977 0.370 48.2372 4.23
3 0.497 0.898 0.116 48.1507 4.22
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.265883
2 48.237230
3 48.150744
4 47.722721
5 46.271853
6 44.884655
7 42.447784
8 42.279202
9 42.252155
10 42.247794
11 42.224202
12 42.028601
13 41.881279
14 41.783257
15 40.874983
16 40.803914
17 40.761130
18 40.699713
19 40.091921
20 39.833887
21 39.651887
22 39.336486
23 38.967973
24 38.411694
25 38.305278
26 38.252864
27 38.079928
28 37.751291
29 37.493686
30 37.386450
31 37.312249
32 37.286888
33 37.274350
34 37.261506
35 36.594174
36 36.379990
37 36.285609
38 36.215264
39 36.155390
40 36.143399
41 36.099629
42 36.089289
43 36.074975
44 36.058688
45 36.007039
46 35.875876
47 35.864768
48 35.162165
49 34.911252
50 34.897774
51 34.685549
52 34.567608
53 34.422807
54 34.394049
55 34.234286
56 34.115752
57 33.969317
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #35 of 38
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #35 of 38
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.392 0.980 0.370 +12.16 4.23 0 2 48.27/ 48.27
2 3 0.497 0.898 0.116 +11.72 4.22 8 1 48.15/ 48.15
3 13 0.832 0.318 0.872 +10.27 3.62 14 2 41.88/ 41.88
#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 $$
1 12.161956 2
2 11.718887 1
3 10.273567 2
$$
SET #10 of 12 TRIAL #36 of 38
-----------------------------
Search Euler = 324.0 141.7 51.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 77.0215
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.43316 (9.92)
Highest Score (Z-score): 44.4757 (3.84)
Lowest Score (Z-score): -31.4489 (-3.82)
Finding symmetry equivalents...
Done
758 unique interpolated peaks in FTF
Storing points...
Done
758 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.506 0.492 0.013 45.4266 3.93
2 0.508 0.494 0.014 45.3180 3.92
3 0.532 0.286 0.986 44.8828 3.88
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.426569
2 45.318010
3 44.882800
4 44.795836
5 43.669390
6 43.519915
7 43.233747
8 43.025145
9 42.484220
10 41.852358
11 41.554580
12 41.452351
13 41.277124
14 41.025723
15 40.945195
16 40.880365
17 40.316799
18 40.305187
19 39.864387
20 39.814772
21 39.587772
22 39.261412
23 39.147380
24 39.147149
25 39.029001
26 38.793816
27 38.537783
28 38.524291
29 38.376953
30 38.284908
31 38.279886
32 38.163348
33 38.093401
34 38.087360
35 38.085250
36 38.083758
37 38.037074
38 37.992293
39 37.642656
40 37.447131
41 37.220192
42 37.216756
43 37.182593
44 37.126534
45 36.741588
46 36.723817
47 36.589975
48 36.525282
49 36.336229
50 36.246862
51 36.147188
52 36.144611
53 36.036598
54 35.946240
55 35.936043
56 35.881728
57 35.807543
58 35.752821
59 35.737674
60 35.704833
61 35.648718
62 35.627985
63 35.620753
64 35.520624
65 35.418393
66 35.383415
67 35.243609
68 35.231269
69 35.226969
70 35.076099
71 35.022202
72 35.014277
73 34.926442
74 34.864910
75 34.816661
76 34.724171
77 34.610896
78 34.598206
79 34.565173
80 34.560305
81 34.408879
82 34.338065
83 34.282181
84 34.265621
85 34.254498
86 34.227321
87 34.224965
88 33.953672
89 33.898580
90 33.887543
91 33.776611
92 33.745513
93 33.541000
94 33.343824
95 33.320462
96 33.276633
97 33.130933
98 33.104130
99 33.045789
100 33.023558
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #36 of 38
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #36 of 38
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.508 0.494 0.014 +13.33 3.92 0 2 45.32/ 45.43
2 6 0.932 0.548 0.146 +11.06 3.74 9 2 43.52/ 43.67
3 7 0.991 0.079 0.260 +10.93 3.71 11 2 43.23/ 43.23
#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 $$
1 13.334824 2
2 11.057614 2
3 10.925571 2
$$
SET #10 of 12 TRIAL #37 of 38
-----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.40038 (10.08)
Highest Score (Z-score): 56.002 (4.82)
Lowest Score (Z-score): -37.9678 (-4.50)
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 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 0.383 0.480 0.005 56.5205 4.87
2 0.717 0.999 0.479 49.0034 4.13
3 0.325 0.414 0.627 46.2780 3.86
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.520453
2 49.003421
3 46.277976
4 44.947844
5 44.947252
6 44.278107
7 44.038491
8 43.809279
9 43.675689
10 43.604197
11 43.314004
12 43.287412
13 41.837838
14 41.800442
15 41.384471
16 40.958081
17 40.888661
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #37 of 38
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #37 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.383 0.480 0.005 +15.39 4.87 0 1 56.52/ 56.52
2 2 0.717 0.999 0.479 +13.39 4.13 13 1 49.00/ 49.00
3 3 0.325 0.414 0.627 +11.73 3.86 10 1 46.28/ 46.28
#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 $$
1 15.391142 1
2 13.389951 1
3 11.725996 1
$$
SET #10 of 12 TRIAL #38 of 38
-----------------------------
Search Euler = 303.3 128.1 17.2, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.7105
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 78.971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.05129 (10.35)
Highest Score (Z-score): 57.4417 (5.16)
Lowest Score (Z-score): -37.2793 (-3.99)
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 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 0.731 0.483 0.999 58.6285 5.27
2 0.254 0.094 0.042 51.4830 4.58
3 0.256 0.090 0.040 51.2351 4.56
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.628480
2 51.482985
3 51.235120
4 48.643593
5 48.453118
6 46.885575
7 46.826388
8 45.250348
9 44.897193
10 44.518590
11 42.931110
12 42.690511
13 42.544839
14 41.742802
15 41.612022
16 41.586290
17 41.486920
18 41.204569
19 41.134368
20 40.910304
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 12 TRIAL #38 of 38
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 12 TRIAL #38 of 38
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.731 0.483 0.999 +23.43 5.27 0 1 58.63/ 58.63
2 4 0.237 0.116 0.689 +14.19 4.31 11 2 48.64/ 48.64
3 7 0.484 0.947 0.963 +13.99 4.13 10 2 46.83/ 46.89
#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 $$
1 23.425686 1
2 14.187625 2
3 13.987373 2
$$
------------------------------
TRANSLATION FUNCTION #11 OF 12
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Set #11: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 31 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 223.6 29.8 218.5 autoMR
3 67.2 72.5 184.1 autoMR
4 320.5 43.2 316.2 autoMR
5 313.0 47.9 323.5 autoMR
6 297.6 104.2 9.1 autoMR
7 135.5 47.6 324.3 autoMR
8 55.8 70.8 196.0 autoMR
9 243.5 67.4 188.0 autoMR
10 49.6 83.9 179.2 autoMR
11 237.1 63.9 195.9 autoMR
12 310.5 40.9 324.2 autoMR
13 131.7 126.3 21.3 autoMR
14 115.5 107.6 0.7 autoMR
15 143.0 44.0 311.4 autoMR
16 49.3 132.9 149.8 autoMR
17 117.8 109.8 11.8 autoMR
18 244.7 62.5 192.7 autoMR
19 131.6 134.3 35.3 autoMR
20 224.4 36.7 215.5 autoMR
21 294.1 99.9 3.3 autoMR
22 74.5 71.6 181.7 autoMR
23 59.2 92.9 168.0 autoMR
24 123.9 95.8 356.8 autoMR
25 127.4 114.9 15.8 autoMR
26 122.2 90.9 352.2 autoMR
27 137.2 130.0 28.8 autoMR
28 53.5 70.3 178.3 autoMR
29 42.8 135.3 134.3 autoMR
30 124.8 98.1 350.4 autoMR
31 60.7 75.4 174.2 autoMR
SET #11 of 12 TRIAL #1 of 31
----------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.6522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7902 (10.41)
Highest Score (Z-score): 67.7193 (4.89)
Lowest Score (Z-score): -24.6914 (-3.99)
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 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 0.533 0.499 0.991 68.6756 4.99
2 0.034 0.494 0.005 63.5142 4.49
3 0.038 0.498 0.007 63.1540 4.46
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.675583
2 63.514187
3 63.153985
4 62.249062
5 61.822794
6 58.815765
7 58.344609
8 57.946013
9 56.501593
10 56.124517
11 56.034886
12 55.767357
13 55.554831
14 55.425587
15 55.292681
16 55.050333
17 54.941435
18 54.446071
19 54.261291
20 54.236484
21 53.674777
22 52.665043
23 52.432120
24 52.363302
25 52.321566
26 52.304079
27 52.282885
28 52.258378
29 52.167999
30 52.112412
31 52.041478
32 52.003673
33 51.960243
34 51.896270
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #1 of 31
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #1 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.533 0.499 0.991 +28.79 4.99 0 1 68.68/ 68.68
2 4 0.028 0.489 0.004 +22.75 4.37 10 4 62.25/ 63.51
3 8 0.748 0.500 0.003 +21.72 3.95 4 2 57.95/ 58.34
#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 $$
1 28.789068 1
2 22.753144 4
3 21.715338 2
$$
SET #11 of 12 TRIAL #2 of 31
----------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8036
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3385 (10.08)
Highest Score (Z-score): 55.1502 (4.15)
Lowest Score (Z-score): -30.895 (-4.39)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.923 0.319 0.437 55.3965 4.17
2 0.086 0.721 0.675 53.5186 3.99
3 0.084 0.718 0.674 53.4087 3.97
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.396498
2 53.518613
3 53.408655
4 53.169392
5 51.439458
6 51.269695
7 51.025807
8 50.255549
9 50.243419
10 49.512151
11 49.508358
12 48.504870
13 48.209626
14 48.058572
15 47.893222
16 47.836269
17 47.639313
18 47.551964
19 47.431186
20 47.086045
21 47.014167
22 46.920767
23 46.773273
24 46.592651
25 46.567441
26 46.549886
27 46.224411
28 46.091290
29 45.408811
30 45.381876
31 45.346031
32 45.238626
33 44.951862
34 44.825030
35 44.813804
36 44.793997
37 44.767922
38 44.763097
39 44.705572
40 44.673440
41 44.668445
42 44.411936
43 44.353650
44 44.284818
45 44.049758
46 44.019464
47 43.865650
48 43.803340
49 43.688313
50 43.531591
51 42.524750
52 42.344063
53 42.294797
54 41.832281
55 41.814426
56 41.783182
57 41.748103
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #2 of 31
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #2 of 31
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.976 0.511 0.991 +21.49 3.95 0 1 53.17/ 53.17
2 1 0.923 0.319 0.437 +20.08 4.17 14 1 55.40/ 55.40
3 10 0.105 0.829 0.401 +19.25 3.59 11 1 49.51/ 49.51
#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 $$
1 21.486452 1
2 20.080919 1
3 19.248997 1
$$
SET #11 of 12 TRIAL #3 of 31
----------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.8404
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5567 (10.37)
Highest Score (Z-score): 56.3666 (4.32)
Lowest Score (Z-score): -27.3616 (-3.75)
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 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 0.529 0.502 0.995 57.4000 4.42
2 0.055 0.512 0.017 55.2539 4.21
3 0.786 0.975 0.621 54.3506 4.13
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.399988
2 55.253850
3 54.350630
4 54.345084
5 53.813123
6 52.953576
7 52.170716
8 52.003185
9 49.842570
10 49.462503
11 49.315922
12 49.220473
13 49.159815
14 49.066946
15 48.055763
16 47.471396
17 47.381408
18 46.936686
19 46.838744
20 46.705632
21 46.701948
22 46.652910
23 46.506374
24 46.372246
25 45.856842
26 45.316628
27 45.253964
28 45.082660
29 44.771199
30 44.240545
31 44.238383
32 44.220081
33 44.175361
34 43.919149
35 43.799629
36 43.760584
37 43.759577
38 43.555164
39 43.412829
40 43.366901
41 43.320216
42 43.314916
43 43.262442
44 43.147149
45 42.859556
46 42.832221
47 42.714357
48 42.605514
49 42.570436
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #3 of 31
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #3 of 31
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.529 0.502 0.995 +19.96 4.42 0 1 57.40/ 57.40
2 8 0.745 0.500 0.010 +16.92 3.90 5 2 52.00/ 52.17
3 2 0.055 0.512 0.017 +16.14 4.21 10 1 55.25/ 55.25
#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 $$
1 19.963761 1
2 16.923787 2
3 16.136473 1
$$
SET #11 of 12 TRIAL #4 of 31
----------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1371 (10.64)
Highest Score (Z-score): 62.714 (4.94)
Lowest Score (Z-score): -35.9157 (-4.33)
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 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 0.595 0.500 0.988 63.2571 4.99
2 0.366 0.030 0.058 60.9603 4.78
3 0.375 0.034 0.063 60.5894 4.74
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 63.257103
2 60.960274
3 60.589408
4 57.286577
5 55.003541
6 49.716463
7 48.464957
8 48.200647
9 47.603978
10 47.486723
11 47.010554
12 46.555645
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #4 of 31
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #4 of 31
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.595 0.500 0.988 +20.52 4.99 0 1 63.26/ 63.26
2 4 0.335 0.012 0.040 +17.56 4.43 9 3 57.29/ 60.96
3 5 0.095 0.490 0.998 +13.92 4.22 10 1 55.00/ 55.00
#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 $$
1 20.521769 1
2 17.558681 3
3 13.923749 1
$$
SET #11 of 12 TRIAL #5 of 31
----------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.2813
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2013 (10.61)
Highest Score (Z-score): 57.3149 (4.44)
Lowest Score (Z-score): -36.6536 (-4.41)
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 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 0.369 0.031 0.056 57.8754 4.49
2 0.376 0.034 0.059 57.5269 4.46
3 0.594 0.502 0.989 56.0311 4.32
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.875368
2 57.526933
3 56.031062
4 55.571463
5 53.617615
6 52.789766
7 52.632835
8 50.588471
9 49.967861
10 49.382739
11 48.769261
12 48.745801
13 48.668882
14 48.321655
15 46.766301
16 46.448254
17 45.137191
18 44.751717
19 44.718881
20 44.711118
21 44.678739
22 44.430969
23 44.260845
24 44.205264
25 43.971280
26 43.950758
27 43.514800
28 43.423667
29 43.408329
30 42.874745
31 42.764856
32 42.605818
33 42.531635
34 42.495588
35 42.486086
36 42.471430
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #5 of 31
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #5 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.872 0.979 0.625 +15.87 4.00 0 2 52.63/ 52.79
2 1 0.369 0.031 0.056 +13.41 4.49 14 3 57.88/ 57.88
3 9 0.269 0.957 0.496 +12.03 3.75 9 1 49.97/ 49.97
#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 $$
1 15.870236 2
2 13.411203 3
3 12.029466 1
$$
SET #11 of 12 TRIAL #6 of 31
----------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2738
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.0125 (10.50)
Highest Score (Z-score): 54.2787 (4.41)
Lowest Score (Z-score): -33.0448 (-3.91)
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 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 0.451 0.543 0.990 55.0703 4.48
2 0.691 0.508 0.010 52.3641 4.22
3 0.482 0.561 0.005 51.1402 4.11
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.070271
2 52.364114
3 51.140206
4 50.585828
5 49.961967
6 47.650637
7 47.454680
8 47.285268
9 47.060747
10 46.725013
11 46.626962
12 46.482167
13 45.114434
14 44.861099
15 44.596561
16 44.514925
17 44.202181
18 44.098356
19 44.056905
20 43.891328
21 43.305068
22 43.266157
23 43.120280
24 43.012137
25 42.154610
26 42.025988
27 41.209332
28 41.165684
29 40.976181
30 40.701742
31 40.692676
32 40.685895
33 40.487009
34 40.482823
35 40.111003
36 39.928992
37 39.867475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #6 of 31
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #6 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.451 0.543 0.990 +20.81 4.48 0 3 55.07/ 55.07
2 2 0.691 0.508 0.010 +20.53 4.22 5 1 52.36/ 52.36
3 5 0.657 0.307 0.682 +15.71 4.00 11 1 49.96/ 49.96
#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 $$
1 20.809302 3
2 20.531992 1
3 15.709043 1
$$
SET #11 of 12 TRIAL #7 of 31
----------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.5738
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.93881 (10.50)
Highest Score (Z-score): 50.5209 (4.15)
Lowest Score (Z-score): -38.245 (-4.30)
Finding symmetry equivalents...
Done
707 unique interpolated peaks in FTF
Storing points...
Done
707 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.164 0.508 0.970 50.9633 4.19
2 0.903 0.835 0.780 45.0163 3.63
3 0.902 0.833 0.779 44.6002 3.59
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.963328
2 45.016256
3 44.600207
4 43.601457
5 43.124068
6 42.894011
7 42.864759
8 42.760430
9 42.528605
10 42.468972
11 42.118556
12 41.509354
13 41.198541
14 41.135032
15 40.918896
16 40.804519
17 40.720886
18 40.685999
19 40.543843
20 40.394268
21 40.368872
22 40.362575
23 40.293287
24 40.272317
25 39.752408
26 39.602679
27 39.523771
28 39.282777
29 39.199243
30 39.076874
31 39.029473
32 38.728074
33 38.720733
34 38.563744
35 38.496676
36 38.438064
37 38.374259
38 38.327874
39 37.899501
40 37.896099
41 37.895165
42 37.872898
43 37.854325
44 37.808578
45 37.755583
46 37.728993
47 37.717678
48 37.685411
49 37.634791
50 37.570467
51 37.512351
52 37.487606
53 37.479005
54 37.317347
55 37.295894
56 37.291774
57 37.268612
58 37.155502
59 37.025192
60 36.901170
61 36.743749
62 36.737267
63 36.721681
64 36.717761
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #7 of 31
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #7 of 31
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.164 0.508 0.970 +13.43 4.19 0 1 50.96/ 50.96
2 10 0.402 0.515 0.984 +10.43 3.38 5 2 42.47/ 42.47
3 4 0.350 0.974 1.000 +10.02 3.49 8 1 43.60/ 43.60
#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 $$
1 13.427528 1
2 10.425391 2
3 10.019034 1
$$
SET #11 of 12 TRIAL #8 of 31
----------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.6803
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.88148 (10.52)
Highest Score (Z-score): 61.0278 (4.86)
Lowest Score (Z-score): -29.8571 (-3.78)
Finding symmetry equivalents...
Done
682 unique interpolated peaks in FTF
Storing points...
Done
682 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.524 0.494 0.986 61.5406 4.91
2 0.524 0.495 0.986 61.2833 4.89
3 0.014 0.477 0.996 58.9281 4.66
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.540635
2 61.283316
3 58.928089
4 58.480142
5 51.905749
6 49.093490
7 48.952440
8 48.942688
9 47.870919
10 47.775018
11 47.763513
12 47.745163
13 47.623592
14 47.550170
15 47.536201
16 46.658289
17 46.614914
18 46.193340
19 46.095584
20 45.714688
21 45.709194
22 45.391216
23 45.241855
24 45.047230
25 44.945245
26 44.912340
27 44.804787
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #8 of 31
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #8 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.524 0.495 0.986 +20.85 4.89 0 2 61.28/ 61.54
2 3 0.014 0.477 0.996 +18.99 4.66 10 2 58.93/ 58.93
3 5 0.799 0.970 0.628 +12.32 4.00 14 1 51.91/ 51.91
#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 $$
1 20.851539 2
2 18.993397 2
3 12.324126 1
$$
SET #11 of 12 TRIAL #9 of 31
----------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.481
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6767 (10.15)
Highest Score (Z-score): 54.5244 (4.32)
Lowest Score (Z-score): -32.0716 (-4.21)
Finding symmetry equivalents...
Done
716 unique interpolated peaks in FTF
Storing points...
Done
716 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.668 0.938 0.109 55.3669 4.40
2 0.370 0.994 0.500 52.9582 4.17
3 0.369 0.993 0.500 52.7992 4.15
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.366918
2 52.958171
3 52.799181
4 52.150099
5 50.362211
6 49.142990
7 49.124336
8 48.683906
9 47.103066
10 46.464972
11 45.858897
12 45.555689
13 44.831585
14 44.747524
15 44.471600
16 44.313659
17 44.059150
18 43.780355
19 43.616636
20 43.610422
21 43.578425
22 43.350831
23 42.862747
24 42.745497
25 42.566960
26 42.450245
27 42.441332
28 42.322326
29 42.172861
30 42.098647
31 42.091641
32 42.034182
33 41.997379
34 41.873981
35 41.812166
36 41.786600
37 41.739405
38 41.541443
39 41.499453
40 41.461160
41 41.431541
42 41.301093
43 41.046005
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #9 of 31
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #9 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.369 0.993 0.500 +18.24 4.15 0 2 52.80/ 52.96
2 4 0.202 0.523 0.993 +16.24 4.09 14 2 52.15/ 52.15
3 1 0.668 0.938 0.109 +15.39 4.40 13 1 55.37/ 55.37
#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 $$
1 18.244324 2
2 16.243767 2
3 15.389780 1
$$
SET #11 of 12 TRIAL #10 of 31
-----------------------------
Search Euler = 49.6 83.9 179.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2545 (10.21)
Highest Score (Z-score): 50.5993 (3.95)
Lowest Score (Z-score): -34.8577 (-4.42)
Finding symmetry equivalents...
Done
718 unique interpolated peaks in FTF
Storing points...
Done
718 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.017 0.486 0.010 51.1589 4.00
2 0.566 0.507 0.003 49.8290 3.87
3 0.017 0.152 0.317 49.1873 3.81
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.158864
2 49.829048
3 49.187256
4 47.771394
5 47.697961
6 45.584959
7 43.303691
8 43.273049
9 43.046785
10 42.699845
11 42.571645
12 42.492884
13 42.475160
14 42.469764
15 42.394602
16 42.267852
17 42.252035
18 41.640830
19 41.620198
20 41.564931
21 41.541707
22 41.286916
23 41.236604
24 41.196462
25 41.165345
26 41.155471
27 40.924033
28 40.915055
29 40.852882
30 40.821664
31 40.745405
32 40.628920
33 40.602985
34 40.544026
35 40.388335
36 40.271746
37 40.216439
38 40.199234
39 40.141856
40 40.111241
41 40.033204
42 39.959461
43 39.908320
44 39.843311
45 39.822064
46 39.805860
47 39.775611
48 39.733994
49 39.716739
50 39.685852
51 39.660173
52 39.522229
53 39.519562
54 39.428811
55 39.420433
56 39.409213
57 39.390558
58 39.328867
59 39.206755
60 38.955346
61 38.893892
62 38.880397
63 38.624166
64 38.617850
65 38.605543
66 38.468147
67 38.380487
68 38.343970
69 38.230807
70 38.174896
71 38.136817
72 38.111261
73 38.097233
74 38.067353
75 37.960546
76 37.901594
77 37.890442
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #10 of 31
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #10 of 31
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.566 0.507 0.003 +14.38 3.87 0 2 49.83/ 49.83
2 4 0.367 0.579 0.061 +13.29 3.67 5 2 47.77/ 47.77
3 3 0.017 0.152 0.317 +13.13 3.81 12 1 49.19/ 49.19
#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 $$
1 14.376781 2
2 13.289405 2
3 13.134411 1
$$
SET #11 of 12 TRIAL #11 of 31
-----------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.84812 (10.53)
Highest Score (Z-score): 60.6592 (5.11)
Lowest Score (Z-score): -35.6033 (-4.03)
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 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 0.361 0.998 0.507 61.1640 5.16
2 0.211 0.535 0.986 58.9218 4.94
3 0.208 0.534 0.985 58.7571 4.93
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.163977
2 58.921820
3 58.757144
4 54.747272
5 54.500481
6 51.657448
7 51.480352
8 46.874009
9 46.822558
10 45.707769
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #11 of 31
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #11 of 31
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.361 0.998 0.507 +29.99 5.16 0 1 61.16/ 61.16
2 3 0.208 0.534 0.985 +24.51 4.93 14 2 58.76/ 58.92
3 7 0.314 0.132 0.860 +13.71 4.24 10 2 51.48/ 51.66
#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 $$
1 29.994333 1
2 24.509830 2
3 13.711872 2
$$
SET #11 of 12 TRIAL #12 of 31
-----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.7889
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.8707 (10.66)
Highest Score (Z-score): 54.8488 (4.50)
Lowest Score (Z-score): -41.6236 (-4.55)
Finding symmetry equivalents...
Done
767 unique interpolated peaks in FTF
Storing points...
Done
767 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.380 0.042 0.081 55.8655 4.59
2 0.374 0.036 0.079 55.6929 4.58
3 0.607 0.504 0.992 53.6095 4.38
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.865545
2 55.692922
3 53.609456
4 53.543463
5 49.766058
6 48.413124
7 48.118415
8 47.336805
9 47.285816
10 46.127754
11 45.091487
12 44.288103
13 43.568086
14 42.318606
15 42.270692
16 42.169288
17 41.579062
18 41.389924
19 40.814466
20 40.730592
21 40.625452
22 40.483356
23 40.455522
24 40.440906
25 40.254706
26 40.238696
27 40.049167
28 40.019598
29 39.982567
30 39.973834
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #12 of 31
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #12 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 10 0.056 0.822 0.411 +11.38 3.68 0 1 46.13/ 46.13
2 1 0.380 0.042 0.081 +10.62 4.59 12 2 55.87/ 55.87
3 5 0.943 0.018 0.488 +9.43 4.02 6 1 49.77/ 49.77
#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 $$
1 11.378166 1
2 10.623538 2
3 9.426794 1
$$
SET #11 of 12 TRIAL #13 of 31
-----------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.018
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2785 (9.90)
Highest Score (Z-score): 55.8978 (4.61)
Lowest Score (Z-score): -30.7291 (-4.14)
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 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 0.211 0.974 0.490 56.3493 4.65
2 0.337 0.502 0.975 54.2887 4.45
3 0.335 0.501 0.975 54.1294 4.43
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.349316
2 54.288735
3 54.129376
4 50.071786
5 50.042543
6 49.329152
7 49.321107
8 48.820382
9 48.680528
10 48.568592
11 46.121029
12 46.020491
13 45.893015
14 45.705222
15 45.309449
16 45.207068
17 45.187164
18 44.706326
19 44.684513
20 44.330787
21 44.130685
22 44.119898
23 44.038416
24 43.996225
25 43.937778
26 43.245849
27 42.858323
28 42.721139
29 42.270620
30 41.868259
31 41.583107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #13 of 31
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #13 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.211 0.974 0.490 +22.25 4.65 0 1 56.35/ 56.35
2 4 0.073 0.314 0.855 +19.21 4.02 12 4 50.07/ 50.07
3 2 0.337 0.502 0.975 +19.04 4.45 14 2 54.29/ 54.29
#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 $$
1 22.252038 1
2 19.213588 4
3 19.043135 2
$$
SET #11 of 12 TRIAL #14 of 31
-----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.6092
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.07907 (10.59)
Highest Score (Z-score): 54.1584 (4.45)
Lowest Score (Z-score): -38.6907 (-4.32)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.557 0.984 0.991 54.9048 4.52
2 0.076 0.083 0.897 50.7929 4.13
3 0.382 0.522 0.979 49.0549 3.97
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.904819
2 50.792906
3 49.054911
4 48.928075
5 46.751119
6 46.451308
7 46.415997
8 45.511007
9 45.305031
10 44.671961
11 44.489407
12 44.438253
13 44.427263
14 43.840852
15 43.673554
16 43.658358
17 43.058169
18 42.871119
19 42.612196
20 42.358991
21 42.246390
22 42.175574
23 41.946017
24 41.934799
25 41.638469
26 41.608853
27 41.523108
28 41.329269
29 40.622389
30 40.485317
31 40.479990
32 40.334836
33 40.083672
34 39.917184
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #14 of 31
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #14 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.382 0.522 0.979 +13.54 3.97 0 2 49.05/ 49.05
2 5 0.411 0.226 0.777 +12.20 3.75 8 1 46.75/ 46.75
3 15 0.646 0.009 0.478 +10.77 3.46 14 1 43.67/ 43.67
#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 $$
1 13.538204 2
2 12.204658 1
3 10.766017 1
$$
SET #11 of 12 TRIAL #15 of 31
-----------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.82523 (10.21)
Highest Score (Z-score): 51.6667 (4.39)
Lowest Score (Z-score): -41.5485 (-4.74)
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 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 0.409 0.523 0.967 51.9774 4.42
2 0.138 0.133 0.308 47.9690 4.03
3 0.463 0.421 0.867 44.6727 3.71
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.977358
2 47.968988
3 44.672690
4 44.464982
5 42.830699
6 42.737623
7 41.979645
8 41.965571
9 41.883557
10 41.818253
11 41.746952
12 41.642520
13 41.471784
14 41.293338
15 40.733528
16 40.674399
17 40.486712
18 40.122891
19 40.044956
20 39.535500
21 39.422164
22 39.405237
23 39.321171
24 39.210059
25 39.162633
26 39.137717
27 38.948722
28 38.658431
29 38.277903
30 38.022811
31 37.985910
32 37.962373
33 37.889012
34 37.863774
35 37.833736
36 37.672863
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #15 of 31
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #15 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.409 0.523 0.967 +20.63 4.42 0 1 51.98/ 51.98
2 2 0.138 0.133 0.308 +11.18 4.03 13 1 47.97/ 47.97
3 4 0.619 0.990 0.997 +9.43 3.69 8 1 44.46/ 44.46
#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 $$
1 20.635000 1
2 11.183694 1
3 9.425758 1
$$
SET #11 of 12 TRIAL #16 of 31
-----------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.006
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.0801 (10.28)
Highest Score (Z-score): 59.4024 (4.99)
Lowest Score (Z-score): -34.4675 (-4.14)
Finding symmetry equivalents...
Done
631 unique interpolated peaks in FTF
Storing points...
Done
631 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.232 0.297 0.016 60.0379 5.05
2 0.747 0.502 0.997 59.7531 5.02
3 0.025 0.195 0.758 56.5748 4.72
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 60.037872
2 59.753119
3 56.574811
4 56.169776
5 49.096818
6 49.075683
7 48.960349
8 48.839610
9 48.640539
10 48.629841
11 48.520121
12 47.974774
13 45.777910
14 45.686219
15 45.606478
16 45.088977
17 44.783191
18 43.954128
19 43.948778
20 43.912289
21 43.815985
22 43.743655
23 43.650278
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #16 of 31
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #16 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.747 0.502 0.997 +23.54 5.02 0 1 59.75/ 59.75
2 1 0.232 0.297 0.016 +22.23 5.05 10 1 60.04/ 60.04
3 3 0.025 0.195 0.758 +21.22 4.72 12 2 56.57/ 56.57
#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 $$
1 23.540857 1
2 22.229284 1
3 21.216361 2
$$
SET #11 of 12 TRIAL #17 of 31
-----------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.0987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.43245 (10.57)
Highest Score (Z-score): 56.414 (4.64)
Lowest Score (Z-score): -38.6573 (-4.36)
Finding symmetry equivalents...
Done
704 unique interpolated peaks in FTF
Storing points...
Done
704 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.552 0.975 0.994 57.4310 4.73
2 0.372 0.199 0.794 50.3284 4.06
3 0.370 0.197 0.794 49.7349 4.00
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 57.431015
2 50.328436
3 49.734859
4 49.345817
5 49.175934
6 48.744292
7 48.577445
8 48.542632
9 48.410521
10 48.256254
11 47.626086
12 46.714778
13 46.690364
14 46.354600
15 46.244685
16 46.009570
17 45.976058
18 45.498937
19 45.381892
20 45.212787
21 45.153288
22 45.091956
23 44.491212
24 44.343116
25 44.255898
26 44.138263
27 43.779936
28 43.656455
29 43.634377
30 43.577470
31 43.406423
32 43.178562
33 43.077926
34 42.828633
35 42.555348
36 41.822750
37 41.701409
38 41.642665
39 41.255736
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #17 of 31
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #17 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.372 0.199 0.794 +13.28 4.06 0 3 50.33/ 50.33
2 16 0.166 0.514 0.511 +12.68 3.65 13 3 46.01/ 46.35
3 10 0.862 0.184 0.775 +12.07 3.86 10 2 48.26/ 48.41
#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 $$
1 13.280304 3
2 12.679336 3
3 12.072551 2
$$
SET #11 of 12 TRIAL #18 of 31
-----------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.3423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.98908 (10.23)
Highest Score (Z-score): 51.4632 (4.35)
Lowest Score (Z-score): -33.6556 (-3.97)
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 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 0.372 0.999 0.503 52.7529 4.48
2 0.208 0.525 0.988 48.9349 4.10
3 0.207 0.526 0.989 48.9127 4.10
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.752885
2 48.934911
3 48.912661
4 48.788144
5 48.526352
6 45.681722
7 45.644118
8 44.111369
9 44.011399
10 43.312083
11 43.253213
12 43.063889
13 42.941060
14 42.898415
15 42.395946
16 41.657007
17 41.597224
18 41.346546
19 41.135562
20 41.108321
21 41.028215
22 40.989124
23 40.813009
24 40.169507
25 39.924385
26 39.900454
27 39.754405
28 39.695835
29 39.447175
30 39.364664
31 39.083185
32 39.054819
33 38.988592
34 38.983721
35 38.802533
36 38.750456
37 38.736457
38 38.639386
39 38.443727
40 38.291678
41 38.108320
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #18 of 31
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #18 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.372 0.999 0.503 +17.89 4.48 0 1 52.75/ 52.75
2 4 0.148 0.509 0.110 +14.85 4.09 12 2 48.79/ 48.79
3 3 0.207 0.526 0.989 +12.92 4.10 14 3 48.91/ 48.93
#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 $$
1 17.886406 1
2 14.849408 2
3 12.918627 3
$$
SET #11 of 12 TRIAL #19 of 31
-----------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.6169 (10.05)
Highest Score (Z-score): 53.007 (4.52)
Lowest Score (Z-score): -31.8842 (-3.93)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.180 0.212 0.922 53.7116 4.59
2 0.960 0.608 0.253 50.9263 4.31
3 0.961 0.611 0.254 50.5180 4.27
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.711589
2 50.926251
3 50.518047
4 49.895296
5 49.264128
6 49.095829
7 47.584502
8 47.283414
9 47.058728
10 45.825212
11 45.175810
12 44.283049
13 44.083749
14 43.749658
15 43.430315
16 43.061021
17 42.420936
18 42.100687
19 42.042042
20 41.684039
21 41.571311
22 41.531186
23 41.005871
24 40.878434
25 40.710802
26 40.706201
27 40.525551
28 40.118843
29 40.042694
30 39.975227
31 39.813492
32 39.758470
33 39.710453
34 39.692494
35 38.992641
36 38.884333
37 38.821297
38 38.780393
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #19 of 31
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #19 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.960 0.608 0.253 +18.48 4.31 0 2 50.93/ 50.93
2 6 0.205 0.997 0.507 +14.28 4.13 8 2 49.10/ 49.26
3 1 0.180 0.212 0.922 +14.00 4.59 14 2 53.71/ 53.71
#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 $$
1 18.477072 2
2 14.276990 2
3 13.997814 2
$$
SET #11 of 12 TRIAL #20 of 31
-----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.8229
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.2481 (10.13)
Highest Score (Z-score): 53.7995 (4.60)
Lowest Score (Z-score): -38.1212 (-4.48)
Finding symmetry equivalents...
Done
763 unique interpolated peaks in FTF
Storing points...
Done
763 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.984 0.511 0.992 54.1126 4.63
2 0.982 0.511 0.991 54.1090 4.63
3 0.934 0.311 0.439 48.5944 4.08
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 54.112643
2 54.108956
3 48.594375
4 47.761848
5 47.653564
6 44.062086
7 43.777973
8 43.488985
9 43.373081
10 43.269683
11 42.855025
12 42.775301
13 42.071315
14 41.930438
15 41.844608
16 41.706800
17 41.420591
18 41.163089
19 41.156574
20 40.894062
21 40.656671
22 40.120259
23 39.980515
24 39.818146
25 39.140269
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #20 of 31
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #20 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.982 0.511 0.991 +23.24 4.63 0 2 54.11/ 54.11
2 3 0.934 0.311 0.439 +11.99 4.08 14 1 48.59/ 48.59
3 8 0.535 0.888 0.540 +10.60 3.58 14 2 43.49/ 43.78
#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 $$
1 23.244600 2
2 11.993322 1
3 10.598741 2
$$
SET #11 of 12 TRIAL #21 of 31
-----------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7062
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.08833 (10.24)
Highest Score (Z-score): 51.9453 (4.48)
Lowest Score (Z-score): -34.9523 (-4.01)
Finding symmetry equivalents...
Done
798 unique interpolated peaks in FTF
Storing points...
Done
798 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.891 0.497 0.994 53.0867 4.59
2 0.893 0.498 0.994 52.9434 4.57
3 0.156 0.991 0.630 48.8430 4.17
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.086715
2 52.943366
3 48.842956
4 46.100077
5 45.785151
6 45.750760
7 44.810132
8 44.765179
9 44.736721
10 44.133321
11 43.970000
12 42.977570
13 42.910392
14 42.706153
15 42.703442
16 42.482055
17 42.312246
18 42.254114
19 41.729063
20 41.587262
21 41.402918
22 41.333029
23 40.878131
24 40.840056
25 40.385842
26 40.209473
27 39.987881
28 39.954985
29 39.743593
30 38.899336
31 38.332306
32 38.154956
33 38.133095
34 38.123983
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #21 of 31
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #21 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.893 0.498 0.994 +19.01 4.57 0 2 52.94/ 53.09
2 3 0.156 0.991 0.630 +15.27 4.17 15 2 48.84/ 48.84
3 8 0.801 0.995 0.498 +14.28 3.78 14 2 44.77/ 44.81
#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 $$
1 19.006693 2
2 15.272418 2
3 14.278750 2
$$
SET #11 of 12 TRIAL #22 of 31
-----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.9699
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.02074 (10.27)
Highest Score (Z-score): 47.3747 (4.12)
Lowest Score (Z-score): -35.3061 (-3.93)
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 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 0.515 0.012 48.6387 4.25
2 0.743 0.515 0.013 48.4977 4.23
3 0.520 0.266 0.947 47.3948 4.12
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.638678
2 48.497736
3 47.394762
4 46.414811
5 44.599315
6 44.482424
7 43.449213
8 43.375873
9 43.335122
10 43.181851
11 43.076654
12 42.781028
13 42.622300
14 42.522733
15 42.482165
16 42.413346
17 41.703653
18 41.683445
19 41.579348
20 41.452179
21 41.409422
22 41.310942
23 41.111893
24 39.503884
25 39.370127
26 39.283577
27 38.966368
28 38.688215
29 38.619767
30 38.522802
31 38.341285
32 38.259414
33 38.258328
34 38.218715
35 37.912557
36 37.830791
37 37.787269
38 37.773269
39 37.417838
40 37.390257
41 37.336845
42 37.316586
43 37.199606
44 37.154832
45 36.446713
46 36.077147
47 35.902505
48 35.563935
49 35.551769
50 35.537605
51 34.971356
52 34.801113
53 34.743545
54 34.691031
55 34.664400
56 34.639477
57 34.558016
58 34.537902
59 34.493180
60 34.491622
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #22 of 31
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #22 of 31
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.743 0.515 0.012 +16.76 4.25 0 2 48.64/ 48.64
2 3 0.520 0.266 0.947 +14.32 4.12 5 1 47.39/ 47.39
3 8 0.725 0.212 0.440 +13.36 3.73 14 4 43.38/ 43.38
#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 $$
1 16.760477 2
2 14.315696 1
3 13.359076 4
$$
SET #11 of 12 TRIAL #23 of 31
-----------------------------
Search Euler = 59.2 92.9 168.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1501
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.79137 (10.58)
Highest Score (Z-score): 46.7933 (4.06)
Lowest Score (Z-score): -35.3768 (-3.70)
Finding symmetry equivalents...
Done
769 unique interpolated peaks in FTF
Storing points...
Done
769 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.203 0.297 0.938 47.9879 4.18
2 0.198 0.294 0.935 47.7437 4.15
3 0.033 0.009 0.648 46.6076 4.05
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.987915
2 47.743748
3 46.607633
4 46.169465
5 44.576592
6 44.410707
7 44.170940
8 43.878794
9 42.941749
10 42.582645
11 42.051743
12 41.969114
13 41.621769
14 41.337085
15 40.101935
16 40.065858
17 39.800759
18 39.798819
19 39.792656
20 39.788464
21 39.673661
22 39.509566
23 39.474970
24 39.444525
25 39.379050
26 38.942847
27 38.560726
28 38.499414
29 38.490123
30 38.473096
31 38.426337
32 38.369617
33 38.294023
34 38.284684
35 38.274552
36 38.261177
37 37.884368
38 37.882631
39 37.865333
40 37.368172
41 37.079973
42 36.994529
43 36.992223
44 36.632952
45 36.554907
46 36.499880
47 36.179164
48 36.159232
49 36.024889
50 35.911911
51 35.903250
52 35.822939
53 35.822305
54 35.752093
55 35.663465
56 35.661445
57 35.659843
58 35.540038
59 35.389231
60 35.372479
61 35.357484
62 35.268070
63 35.264265
64 35.095084
65 35.044552
66 35.034229
67 35.015210
68 34.931359
69 34.807398
70 34.799727
71 34.789465
72 34.548079
73 34.537227
74 34.365475
75 34.345826
76 34.332869
77 34.126711
78 34.117294
79 34.093588
80 34.072611
81 33.849688
82 33.676253
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #23 of 31
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #23 of 31
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.203 0.297 0.938 +12.82 4.18 0 4 47.99/ 47.99
2 4 0.035 0.011 0.649 +10.44 4.00 8 2 46.17/ 46.61
3 8 0.249 0.124 0.950 +10.01 3.79 4 1 43.88/ 43.88
#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 $$
1 12.819123 4
2 10.442123 2
3 10.008585 1
$$
SET #11 of 12 TRIAL #24 of 31
-----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.26377 (10.10)
Highest Score (Z-score): 52.959 (4.52)
Lowest Score (Z-score): -36.3885 (-4.32)
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 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 0.606 0.508 0.984 53.3359 4.56
2 0.288 0.924 0.937 46.6400 3.90
3 0.351 0.500 0.982 43.7570 3.61
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.335930
2 46.639985
3 43.757022
4 43.738260
5 43.345757
6 43.312007
7 43.242109
8 43.200406
9 42.823112
10 42.701974
11 42.366639
12 42.343379
13 42.223790
14 42.218162
15 41.424157
16 41.334031
17 40.669865
18 40.548545
19 40.486538
20 40.267374
21 40.058894
22 39.883323
23 39.839073
24 39.718867
25 39.542242
26 39.303056
27 39.018382
28 38.893883
29 38.382961
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #24 of 31
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #24 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.606 0.508 0.984 +17.16 4.56 0 1 53.34/ 53.34
2 2 0.288 0.924 0.937 +13.33 3.90 10 1 46.64/ 46.64
3 5 0.020 0.967 0.498 +10.36 3.57 14 1 43.35/ 43.35
#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 $$
1 17.160405 1
2 13.334023 1
3 10.357766 1
$$
SET #11 of 12 TRIAL #25 of 31
-----------------------------
Search Euler = 127.4 114.9 15.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.5195
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.74124 (10.22)
Highest Score (Z-score): 55.6368 (4.78)
Lowest Score (Z-score): -32.2307 (-3.81)
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 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 0.069 0.316 0.854 55.6428 4.78
2 0.071 0.319 0.854 55.3589 4.76
3 0.068 0.315 0.854 55.3071 4.75
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.642848
2 55.358866
3 55.307119
4 55.254000
5 55.091606
6 54.642122
7 50.279805
8 49.804585
9 49.738749
10 48.620391
11 46.336259
12 45.977465
13 44.263061
14 43.771669
15 43.638128
16 43.545456
17 43.488596
18 43.405345
19 42.379585
20 42.227736
21 42.030027
22 41.716106
23 41.049079
24 40.757876
25 40.315972
26 39.897642
27 39.870703
28 39.835575
29 39.809382
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #25 of 31
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #25 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.069 0.316 0.854 +20.50 4.78 0 3 55.64/ 55.64
2 9 0.243 0.779 0.385 +18.15 4.21 14 2 49.74/ 49.80
3 7 0.142 0.500 0.506 +17.56 4.26 11 1 50.28/ 50.28
#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 $$
1 20.495900 3
2 18.146371 2
3 17.556611 1
$$
SET #11 of 12 TRIAL #26 of 31
-----------------------------
Search Euler = 122.2 90.9 352.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.3851
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.53451 (10.17)
Highest Score (Z-score): 52.7751 (4.64)
Lowest Score (Z-score): -36.6989 (-4.15)
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 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 0.612 0.510 0.985 53.9106 4.76
2 0.914 0.185 0.738 49.7954 4.35
3 0.300 0.461 0.993 46.9142 4.07
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.910632
2 49.795417
3 46.914246
4 46.693731
5 45.699980
6 44.941633
7 44.847046
8 44.718516
9 42.313784
10 42.002792
11 41.678079
12 41.558823
13 41.423158
14 39.630375
15 39.539254
16 39.497847
17 39.351446
18 39.235870
19 39.032542
20 38.995510
21 38.741127
22 38.598339
23 38.288727
24 38.286568
25 38.228938
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #26 of 31
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #26 of 31
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.612 0.510 0.985 +19.44 4.76 0 1 53.91/ 53.91
2 2 0.914 0.185 0.738 +17.06 4.35 13 1 49.80/ 49.80
3 5 0.022 0.976 0.494 +12.33 3.95 14 1 45.70/ 45.70
#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 $$
1 19.443419 1
2 17.055837 1
3 12.327163 1
$$
SET #11 of 12 TRIAL #27 of 31
-----------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6495
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.69657 (10.01)
Highest Score (Z-score): 52.9428 (4.52)
Lowest Score (Z-score): -35.8977 (-4.35)
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 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 0.203 0.974 0.497 53.2491 4.55
2 0.132 0.128 0.900 50.3792 4.26
3 0.137 0.135 0.903 50.3444 4.26
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.249117
2 50.379226
3 50.344425
4 49.796265
5 46.696358
6 45.689001
7 44.039773
8 43.705266
9 43.668265
10 43.428815
11 43.229125
12 42.956291
13 42.537412
14 42.389729
15 42.249215
16 42.233690
17 41.191057
18 40.758731
19 40.754839
20 40.570842
21 40.545619
22 40.244226
23 40.072442
24 39.778793
25 39.763489
26 39.757025
27 39.403661
28 39.300904
29 38.984835
30 38.945180
31 38.913120
32 38.847385
33 38.541288
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #27 of 31
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #27 of 31
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.203 0.974 0.497 +19.75 4.55 0 1 53.25/ 53.25
2 10 0.116 0.554 0.373 +13.34 3.57 8 2 43.43/ 43.67
3 7 0.960 0.596 0.242 +11.18 3.63 8 2 44.04/ 44.04
#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 $$
1 19.749879 1
2 13.336034 2
3 11.182036 2
$$
SET #11 of 12 TRIAL #28 of 31
-----------------------------
Search Euler = 53.5 70.3 178.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.9198
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.72002 (10.14)
Highest Score (Z-score): 43.7273 (3.65)
Lowest Score (Z-score): -34.6293 (-4.08)
Finding symmetry equivalents...
Done
741 unique interpolated peaks in FTF
Storing points...
Done
741 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.026 0.804 0.418 45.1910 3.79
2 0.022 0.804 0.418 45.0625 3.78
3 0.545 0.662 0.814 42.6246 3.54
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.190987
2 45.062540
3 42.624632
4 42.070727
5 42.067186
6 41.810033
7 41.579261
8 41.544145
9 41.001350
10 40.767817
11 40.741201
12 40.721202
13 40.551833
14 40.458805
15 40.033241
16 39.896128
17 39.865566
18 39.804853
19 39.717284
20 39.673490
21 39.645384
22 39.511037
23 39.445625
24 39.379067
25 39.264138
26 39.240866
27 39.103194
28 39.067689
29 39.063139
30 38.621351
31 38.381724
32 38.058382
33 37.994765
34 37.987109
35 37.938156
36 37.551213
37 37.397468
38 37.293358
39 37.265339
40 37.141728
41 36.862842
42 36.757460
43 36.704835
44 36.552022
45 36.504528
46 36.331419
47 35.943450
48 35.750321
49 35.620622
50 35.596013
51 35.375722
52 35.349284
53 35.299430
54 35.224556
55 35.154441
56 35.118518
57 35.091782
58 34.845901
59 34.844204
60 34.821027
61 34.809444
62 34.758492
63 34.752702
64 34.690877
65 34.689386
66 34.575033
67 34.266667
68 34.194762
69 33.957788
70 33.805632
71 33.798004
72 33.703596
73 33.588133
74 33.337532
75 33.308091
76 33.191502
77 33.170515
78 33.158977
79 33.092462
80 33.091766
81 32.988297
82 32.969057
83 32.946811
84 32.897121
85 32.858893
86 32.830910
87 32.795224
88 32.756130
89 32.753518
90 32.704940
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #28 of 31
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #28 of 31
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.545 0.662 0.814 +8.14 3.54 0 1 42.62/ 42.62
2 6 0.290 0.013 0.100 +7.75 3.46 13 2 41.81/ 41.81
3 9 0.546 0.505 0.002 +7.44 3.38 7 2 41.00/ 41.00
#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 $$
1 8.136549 1
2 7.754015 2
3 7.442947 2
$$
SET #11 of 12 TRIAL #29 of 31
-----------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6193
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.17363 (10.54)
Highest Score (Z-score): 47.4376 (4.20)
Lowest Score (Z-score): -42.7398 (-4.36)
Finding symmetry equivalents...
Done
692 unique interpolated peaks in FTF
Storing points...
Done
692 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.049 0.231 0.778 48.1328 4.27
2 0.050 0.230 0.778 47.8716 4.24
3 0.047 0.226 0.776 47.8226 4.24
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 48.132754
2 47.871594
3 47.822561
4 45.697187
5 45.427564
6 44.877184
7 44.704829
8 44.455901
9 44.117176
10 43.796566
11 43.733976
12 41.517658
13 41.219686
14 41.115821
15 40.948883
16 39.268443
17 39.151945
18 38.915975
19 38.778402
20 38.733403
21 38.725419
22 38.720921
23 38.684929
24 37.735594
25 37.560983
26 37.408816
27 36.549536
28 36.440209
29 36.144792
30 35.923669
31 35.895549
32 35.654908
33 35.631167
34 35.591638
35 35.397812
36 35.353119
37 35.156386
38 35.041447
39 34.836393
40 34.779118
41 34.697632
42 34.673761
43 34.579539
44 34.507021
45 34.501592
46 34.468584
47 34.421523
48 34.418808
49 34.330233
50 34.214441
51 34.055203
52 33.964262
53 33.944362
54 33.843563
55 33.684593
56 33.676679
57 33.658908
58 33.641391
59 33.562569
60 33.548875
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #29 of 31
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #29 of 31
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.049 0.231 0.778 +14.09 4.27 0 3 48.13/ 48.13
2 8 0.465 0.207 0.001 +11.68 3.92 10 2 44.46/ 44.70
3 5 0.904 0.021 0.504 +9.32 4.01 7 2 45.43/ 45.70
#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 $$
1 14.094917 3
2 11.684746 2
3 9.318453 2
$$
SET #11 of 12 TRIAL #30 of 31
-----------------------------
Search Euler = 124.8 98.1 350.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.6346
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.00984 (10.08)
Highest Score (Z-score): 45.7935 (3.95)
Lowest Score (Z-score): -36.0566 (-4.17)
Finding symmetry equivalents...
Done
762 unique interpolated peaks in FTF
Storing points...
Done
762 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.026 0.736 0.952 46.6603 4.03
2 0.026 0.734 0.953 46.4723 4.01
3 0.607 0.520 0.988 45.1551 3.88
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.660343
2 46.472298
3 45.155119
4 45.107527
5 43.331717
6 43.234424
7 42.477877
8 42.326893
9 41.901728
10 41.498977
11 41.480474
12 41.438219
13 39.627817
14 39.569343
15 39.446122
16 39.361578
17 39.231647
18 38.859957
19 38.734426
20 38.530572
21 38.464481
22 38.441359
23 38.344066
24 38.327736
25 38.154043
26 38.047208
27 37.837353
28 37.718940
29 37.559376
30 37.537401
31 37.453443
32 37.279440
33 37.087198
34 36.829866
35 36.809967
36 36.617162
37 36.347544
38 36.093550
39 35.910518
40 35.804864
41 35.731294
42 35.331382
43 35.257886
44 35.249918
45 35.245665
46 35.237724
47 35.236677
48 35.179082
49 35.178192
50 35.166019
51 35.165250
52 35.051846
53 34.992353
54 34.925272
55 34.884691
56 34.869518
57 34.756505
58 34.696699
59 34.580275
60 34.500040
61 34.408960
62 34.395382
63 34.357352
64 34.350060
65 34.242355
66 34.202329
67 34.054736
68 34.041102
69 34.039375
70 33.829740
71 33.818783
72 33.788736
73 33.782513
74 33.635727
75 33.633000
76 33.631590
77 33.627687
78 33.565604
79 33.507086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #30 of 31
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #30 of 31
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.026 0.736 0.952 +10.91 4.03 0 2 46.66/ 46.66
2 4 0.608 0.520 0.987 +10.58 3.88 8 2 45.11/ 45.16
3 12 0.908 0.176 0.726 +10.47 3.51 11 1 41.44/ 41.44
#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 $$
1 10.909955 2
2 10.576300 2
3 10.465373 1
$$
SET #11 of 12 TRIAL #31 of 31
-----------------------------
Search Euler = 60.7 75.4 174.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.6174
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4968
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.50434 (10.37)
Highest Score (Z-score): 44.5597 (3.96)
Lowest Score (Z-score): -44.4981 (-4.63)
Finding symmetry equivalents...
Done
771 unique interpolated peaks in FTF
Storing points...
Done
771 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.240 0.105 0.951 45.0072 4.00
2 0.242 0.107 0.950 44.8572 3.99
3 0.450 0.008 0.246 43.5179 3.86
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 45.007167
2 44.857205
3 43.517876
4 39.698375
5 39.480280
6 39.477675
7 39.441056
8 38.975754
9 38.845148
10 38.421848
11 38.262981
12 38.136696
13 38.079707
14 37.217012
15 37.166109
16 36.983579
17 36.355297
18 36.315664
19 36.229423
20 36.224345
21 36.197211
22 36.193141
23 35.946312
24 35.907710
25 35.858667
26 35.778536
27 35.737474
28 35.682518
29 35.582333
30 35.223083
31 35.161759
32 34.990596
33 34.987468
34 34.925558
35 34.647645
36 34.453796
37 34.364388
38 34.362824
39 34.275266
40 34.239833
41 34.133367
42 33.988158
43 33.831634
44 33.567956
45 33.554138
46 33.510688
47 33.323185
48 33.223289
49 33.183379
50 33.127742
51 33.038651
52 33.037086
53 32.940650
54 32.935671
55 32.929780
56 32.918063
57 32.824379
58 32.823591
59 32.821874
60 32.816937
61 32.794637
62 32.687001
63 32.683721
64 32.665919
65 32.616631
66 32.537510
67 32.515017
68 32.503462
69 32.489600
70 32.449269
71 32.416986
72 32.372693
73 32.326264
74 32.292562
75 32.237018
76 32.196595
77 32.179026
78 32.141877
79 32.090027
80 32.061870
81 31.972521
82 31.840030
83 31.673951
84 31.663711
85 31.606679
86 31.581084
87 31.558816
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 12 TRIAL #31 of 31
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 12 TRIAL #31 of 31
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.242 0.107 0.950 +10.49 3.99 0 2 44.86/ 45.01
2 3 0.450 0.008 0.246 +9.18 3.86 10 1 43.52/ 43.52
3 8 0.348 0.239 0.817 +7.65 3.42 5 2 38.98/ 38.98
#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 $$
1 10.493981 2
2 9.176386 1
3 7.653100 2
$$
------------------------------
TRANSLATION FUNCTION #12 OF 12
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Set #12: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 30 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
3 320.5 43.2 316.2 autoMR
4 67.2 72.5 184.1 autoMR
5 117.8 109.8 11.8 autoMR
6 313.0 47.9 323.5 autoMR
7 211.8 27.6 231.5 autoMR
8 115.5 107.6 0.7 autoMR
9 49.9 78.5 182.4 autoMR
10 113.6 98.6 6.4 autoMR
11 205.8 140.8 117.8 autoMR
12 121.4 117.0 10.9 autoMR
13 310.5 40.9 324.2 autoMR
14 114.1 102.5 13.1 autoMR
15 222.1 135.8 137.3 autoMR
16 215.6 52.0 215.8 autoMR
17 220.6 137.4 143.0 autoMR
18 123.9 95.8 356.8 autoMR
19 224.0 49.8 211.4 autoMR
20 232.5 134.3 153.4 autoMR
21 227.9 44.9 216.3 autoMR
22 122.2 90.9 352.2 autoMR
23 212.8 39.0 220.0 autoMR
24 211.3 146.8 121.0 autoMR
25 330.5 44.4 307.9 autoMR
26 74.5 71.6 181.7 autoMR
27 59.2 92.9 168.0 autoMR
28 236.0 49.2 210.1 autoMR
29 200.1 135.7 110.7 autoMR
30 224.4 36.7 215.5 autoMR
SET #12 of 12 TRIAL #1 of 30
----------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 87.3213
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 22.9388 (9.97)
Highest Score (Z-score): 67.9519 (4.51)
Lowest Score (Z-score): -21.1763 (-4.42)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.821 0.485 0.001 68.6598 4.58
2 0.819 0.483 0.000 67.9383 4.51
3 0.845 0.506 0.007 65.0134 4.22
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.659846
2 67.938252
3 65.013403
4 64.574628
5 61.919906
6 61.532575
7 60.889411
8 60.069423
9 60.022353
10 59.564911
11 59.275196
12 57.790121
13 57.072583
14 56.999931
15 56.948394
16 56.943775
17 56.895221
18 56.748269
19 56.705175
20 56.273393
21 56.200214
22 56.138875
23 56.039315
24 55.521015
25 55.424702
26 55.390725
27 55.261565
28 55.085157
29 54.977242
30 54.746803
31 54.740742
32 54.596565
33 54.572049
34 54.448862
35 54.060896
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #1 of 30
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #1 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.821 0.485 0.001 +32.35 4.58 0 3 68.66/ 68.66
2 6 0.371 0.114 0.375 +27.72 3.87 13 2 61.53/ 61.92
3 4 0.614 0.007 0.007 +25.20 4.17 9 1 64.57/ 64.57
#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 $$
1 32.348802 3
2 27.717510 2
3 25.203011 1
$$
SET #12 of 12 TRIAL #2 of 30
----------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.4554
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.806 (10.16)
Highest Score (Z-score): 62.4731 (4.50)
Lowest Score (Z-score): -27.5025 (-4.36)
Finding symmetry equivalents...
Done
706 unique interpolated peaks in FTF
Storing points...
Done
706 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.581 0.988 0.000 62.9462 4.54
2 0.560 0.975 0.990 60.6072 4.31
3 0.810 0.479 1.000 58.4346 4.10
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.946243
2 60.607166
3 58.434635
4 58.096368
5 57.400653
6 57.266390
7 57.126738
8 52.984216
9 52.359962
10 52.260543
11 52.168100
12 52.161222
13 52.124519
14 51.802402
15 51.167536
16 50.926540
17 50.790247
18 50.698194
19 50.571221
20 50.278373
21 50.245989
22 49.534184
23 49.432518
24 49.319667
25 49.230375
26 49.216888
27 48.635177
28 48.425918
29 48.337480
30 48.332027
31 48.272035
32 48.267904
33 48.236191
34 48.199106
35 48.051548
36 48.003480
37 47.982194
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #2 of 30
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #2 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.581 0.988 0.000 +22.95 4.54 0 2 62.95/ 62.95
2 3 0.810 0.479 1.000 +21.64 4.10 9 2 58.43/ 58.43
3 7 0.199 0.511 0.995 +19.49 3.97 9 1 57.13/ 57.13
#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 $$
1 22.946702 2
2 21.644846 2
3 19.485138 1
$$
SET #12 of 12 TRIAL #3 of 30
----------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.2711
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0529 (9.93)
Highest Score (Z-score): 58.0893 (4.13)
Lowest Score (Z-score): -16.246 (-3.35)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.480 0.982 0.492 59.0701 4.23
2 0.485 0.985 0.493 58.5135 4.18
3 0.914 0.064 0.920 58.1811 4.14
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.070080
2 58.513478
3 58.181065
4 55.504898
5 55.238235
6 55.174827
7 55.009975
8 54.436101
9 54.086476
10 52.910491
11 52.419323
12 51.990236
13 51.950919
14 51.783636
15 51.580222
16 51.519031
17 51.417681
18 51.393705
19 51.379786
20 51.358108
21 50.552218
22 50.201067
23 50.192651
24 50.139315
25 49.783188
26 49.621194
27 49.578978
28 49.417954
29 48.494983
30 48.444219
31 48.248070
32 48.228685
33 48.169032
34 48.166173
35 48.010838
36 47.987862
37 47.942054
38 47.940066
39 47.896293
40 47.881236
41 47.864421
42 47.860866
43 47.768392
44 47.740129
45 47.689220
46 47.677824
47 47.620659
48 47.508523
49 47.472310
50 47.346578
51 47.270091
52 47.218882
53 47.179249
54 47.090755
55 46.987266
56 46.845341
57 46.749558
58 46.651375
59 46.513894
60 46.338414
61 46.306963
62 46.241917
63 46.173760
64 45.994081
65 45.749673
66 45.693618
67 45.652927
68 45.606410
69 45.556108
70 45.471435
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #3 of 30
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #3 of 30
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.914 0.064 0.920 +20.79 4.14 0 1 58.18/ 58.18
2 1 0.480 0.982 0.492 +19.95 4.23 13 2 59.07/ 59.07
3 5 0.422 0.488 0.507 +18.37 3.85 13 2 55.24/ 55.24
#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 $$
1 20.794170 1
2 19.951283 2
3 18.365922 2
$$
SET #12 of 12 TRIAL #4 of 30
----------------------------
Search Euler = 67.2 72.5 184.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.4228
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8027 (9.83)
Highest Score (Z-score): 57.938 (4.19)
Lowest Score (Z-score): -22.2913 (-3.98)
Finding symmetry equivalents...
Done
732 unique interpolated peaks in FTF
Storing points...
Done
732 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.770 0.805 0.200 58.7021 4.26
2 0.771 0.808 0.202 58.5813 4.25
3 0.278 0.015 0.514 57.0515 4.10
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 58.702068
2 58.581303
3 57.051455
4 54.927504
5 54.717111
6 54.604263
7 53.839237
8 53.226334
9 52.806290
10 52.607097
11 52.448056
12 51.838617
13 51.782149
14 51.484633
15 51.378551
16 50.296258
17 50.122015
18 49.905421
19 49.780108
20 49.777598
21 49.372746
22 49.313643
23 49.075766
24 49.033533
25 49.031406
26 48.177273
27 47.496896
28 47.385197
29 47.330129
30 47.294280
31 46.778623
32 46.704625
33 46.675638
34 46.611160
35 46.354336
36 46.350431
37 46.323376
38 46.278734
39 46.208401
40 45.999753
41 45.927202
42 45.905219
43 45.757046
44 45.457205
45 45.430180
46 45.381958
47 45.365924
48 45.329221
49 45.262119
50 45.223898
51 45.199580
52 45.166990
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #4 of 30
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #4 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.771 0.808 0.202 +26.18 4.25 0 2 58.58/ 58.70
2 4 0.810 0.484 0.008 +24.69 3.88 8 2 54.93/ 54.93
3 3 0.278 0.015 0.514 +22.86 4.10 11 2 57.05/ 57.05
#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 $$
1 26.181050 2
2 24.690911 2
3 22.859641 2
$$
SET #12 of 12 TRIAL #5 of 30
----------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.371
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.52 (10.11)
Highest Score (Z-score): 64.0541 (4.90)
Lowest Score (Z-score): -24.5178 (-3.86)
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 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 0.029 0.785 0.231 64.7534 4.97
2 0.029 0.786 0.231 64.2721 4.92
3 0.320 0.494 0.003 60.8097 4.58
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.753434
2 64.272106
3 60.809698
4 57.511726
5 57.000262
6 56.470765
7 53.034441
8 52.602804
9 52.435369
10 52.178197
11 51.002955
12 50.931579
13 50.686642
14 50.563950
15 50.460342
16 49.858338
17 49.470150
18 49.388428
19 49.387984
20 49.382842
21 49.041677
22 48.551852
23 48.528880
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #5 of 30
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #5 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.029 0.785 0.231 +32.86 4.97 0 2 64.75/ 64.75
2 4 0.881 0.015 0.484 +23.97 4.25 9 1 57.51/ 57.51
3 3 0.320 0.494 0.003 +23.92 4.58 12 1 60.81/ 60.81
#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 $$
1 32.859269 2
2 23.974821 1
3 23.922783 1
$$
SET #12 of 12 TRIAL #6 of 30
----------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 85.808
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3331 (10.00)
Highest Score (Z-score): 65.0857 (4.97)
Lowest Score (Z-score): -22.3881 (-3.77)
Finding symmetry equivalents...
Done
747 unique interpolated peaks in FTF
Storing points...
Done
747 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.477 0.985 0.489 66.1588 5.08
2 0.472 0.982 0.488 66.0787 5.07
3 0.650 0.979 1.000 57.6836 4.23
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.158760
2 66.078681
3 57.683555
4 52.627853
5 52.431714
6 52.245067
7 51.139193
8 50.845956
9 50.815840
10 49.769837
11 49.752232
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #6 of 30
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #6 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.472 0.982 0.488 +25.67 5.07 0 2 66.08/ 66.16
2 3 0.650 0.979 1.000 +17.44 4.23 14 1 57.68/ 57.68
3 6 0.208 0.003 0.486 +17.32 3.69 6 2 52.25/ 52.43
#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 $$
1 25.671903 2
2 17.442379 1
3 17.319714 2
$$
SET #12 of 12 TRIAL #7 of 30
----------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.4178
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8932 (10.11)
Highest Score (Z-score): 60.9108 (4.75)
Lowest Score (Z-score): -28.8774 (-4.13)
Finding symmetry equivalents...
Done
726 unique interpolated peaks in FTF
Storing points...
Done
726 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.860 0.967 0.359 61.5534 4.81
2 0.861 0.969 0.360 61.3711 4.80
3 0.835 0.941 0.348 58.0583 4.47
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.553413
2 61.371063
3 58.058320
4 56.461211
5 55.228684
6 54.979852
7 54.895135
8 54.549914
9 52.616097
10 52.475712
11 51.734378
12 51.690167
13 51.601855
14 51.581720
15 50.762757
16 50.187346
17 49.016563
18 49.001139
19 47.869143
20 47.424059
21 47.386813
22 47.352838
23 47.306263
24 47.230560
25 47.001259
26 46.710574
27 46.709631
28 46.126365
29 45.954518
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #7 of 30
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #7 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.861 0.969 0.360 +27.28 4.80 0 4 61.37/ 61.55
2 5 0.667 0.495 0.990 +24.17 4.19 11 3 55.23/ 55.23
3 7 0.468 0.182 0.131 +19.57 4.16 13 3 54.90/ 54.98
#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 $$
1 27.284523 4
2 24.166720 3
3 19.573116 3
$$
SET #12 of 12 TRIAL #8 of 30
----------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.5896
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.703 (10.13)
Highest Score (Z-score): 58.3273 (4.60)
Lowest Score (Z-score): -27.5304 (-3.87)
Finding symmetry equivalents...
Done
647 unique interpolated peaks in FTF
Storing points...
Done
647 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.310 0.493 0.982 59.3525 4.71
2 0.850 0.848 0.662 55.9105 4.37
3 0.379 0.009 0.486 55.0575 4.28
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.352500
2 55.910479
3 55.057483
4 48.651679
5 48.117962
6 48.088881
7 46.499597
8 46.495658
9 46.270482
10 46.260775
11 46.096542
12 45.545366
13 45.232806
14 44.678748
15 44.541670
16 44.379587
17 44.059048
18 44.012924
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #8 of 30
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #8 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.310 0.493 0.982 +22.14 4.71 0 1 59.35/ 59.35
2 2 0.850 0.848 0.662 +19.91 4.37 12 1 55.91/ 55.91
3 3 0.379 0.009 0.486 +18.86 4.28 15 1 55.06/ 55.06
#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 $$
1 22.141214 1
2 19.911764 1
3 18.858681 1
$$
SET #12 of 12 TRIAL #9 of 30
----------------------------
Search Euler = 49.9 78.5 182.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.7526
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1823 (9.99)
Highest Score (Z-score): 55.9911 (4.28)
Lowest Score (Z-score): -22.9927 (-3.62)
Finding symmetry equivalents...
Done
669 unique interpolated peaks in FTF
Storing points...
Done
669 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.558 0.945 0.046 56.2660 4.31
2 0.125 0.002 0.499 54.3583 4.12
3 0.123 1.000 0.499 54.1854 4.10
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 56.266031
2 54.358339
3 54.185382
4 51.781083
5 51.728264
6 51.711963
7 49.875927
8 49.748300
9 48.939515
10 48.517437
11 48.300289
12 48.261054
13 47.835910
14 46.215584
15 46.005623
16 45.891121
17 45.876428
18 44.674131
19 44.367995
20 44.322202
21 44.305539
22 44.110965
23 44.043879
24 44.025939
25 43.952508
26 43.736130
27 43.729944
28 43.568141
29 43.515653
30 43.381364
31 43.262292
32 43.206563
33 43.075307
34 43.035919
35 42.830663
36 42.776998
37 42.569592
38 42.529259
39 42.504704
40 42.456279
41 42.389638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #9 of 30
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #9 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.123 1.000 0.499 +19.97 4.10 0 2 54.19/ 54.36
2 4 0.244 0.644 0.300 +16.93 3.86 10 2 51.78/ 51.78
3 8 0.671 0.300 0.450 +16.86 3.66 10 2 49.75/ 49.88
#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 $$
1 19.969241 2
2 16.931259 2
3 16.859521 2
$$
SET #12 of 12 TRIAL #10 of 30
-----------------------------
Search Euler = 113.6 98.6 6.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.4123
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.9959 (10.30)
Highest Score (Z-score): 51.4913 (4.13)
Lowest Score (Z-score): -31.9306 (-3.97)
Finding symmetry equivalents...
Done
717 unique interpolated peaks in FTF
Storing points...
Done
717 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.319 0.508 0.997 52.2747 4.20
2 0.415 0.061 0.508 48.4554 3.83
3 0.103 0.512 0.992 48.3614 3.82
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.274734
2 48.455353
3 48.361354
4 48.276685
5 47.038154
6 46.985592
7 46.220229
8 45.366521
9 44.810765
10 44.705908
11 44.415168
12 44.312109
13 43.744020
14 43.710917
15 43.706376
16 43.260003
17 43.209642
18 43.156459
19 42.960517
20 42.651987
21 42.493749
22 42.346518
23 42.342820
24 42.169578
25 42.106136
26 41.907951
27 41.876669
28 41.760592
29 41.760203
30 41.701980
31 41.624472
32 41.605603
33 41.501286
34 41.483049
35 41.462856
36 41.437056
37 41.431506
38 41.306403
39 41.243010
40 41.191773
41 41.172543
42 41.096550
43 41.053030
44 40.720198
45 40.680670
46 40.625692
47 40.570449
48 40.464381
49 40.429715
50 40.412764
51 40.410440
52 40.410258
53 40.394936
54 40.036175
55 39.855983
56 39.752788
57 39.662305
58 39.609791
59 39.301102
60 39.178284
61 38.996904
62 38.961350
63 38.922436
64 38.871779
65 38.863324
66 38.848962
67 38.829945
68 38.717575
69 38.645950
70 38.637767
71 38.508219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #10 of 30
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #10 of 30
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.319 0.508 0.997 +19.13 4.20 0 1 52.27/ 52.27
2 12 0.573 0.533 0.127 +14.51 3.43 6 2 44.31/ 44.71
3 3 0.103 0.512 0.992 +14.41 3.82 5 1 48.36/ 48.36
#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 $$
1 19.127489 1
2 14.508278 2
3 14.411138 1
$$
SET #12 of 12 TRIAL #11 of 30
-----------------------------
Search Euler = 205.8 140.8 117.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2267
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2962 (10.16)
Highest Score (Z-score): 64.3026 (5.32)
Lowest Score (Z-score): -28.9564 (-3.87)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.254 0.470 0.000 64.8964 5.38
2 0.987 0.803 0.240 53.7479 4.28
3 0.984 0.316 0.218 52.0402 4.11
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.896375
2 53.747863
3 52.040226
4 51.795422
5 50.944916
6 50.762264
7 50.754962
8 50.178723
9 50.083563
10 49.076039
11 48.871502
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #11 of 30
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #11 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.254 0.470 0.000 +30.87 5.38 0 1 64.90/ 64.90
2 2 0.987 0.803 0.240 +21.29 4.28 12 2 53.75/ 53.75
3 3 0.984 0.316 0.218 +18.61 4.11 9 2 52.04/ 52.04
#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 $$
1 30.873747 1
2 21.293061 2
3 18.612359 2
$$
SET #12 of 12 TRIAL #12 of 30
-----------------------------
Search Euler = 121.4 117.0 10.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.8374
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0726 (9.86)
Highest Score (Z-score): 61.3356 (5.00)
Lowest Score (Z-score): -24.8374 (-3.74)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.312 0.488 0.998 61.6658 5.03
2 0.872 0.006 0.483 60.2236 4.88
3 0.030 0.427 0.626 60.1247 4.87
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 61.665820
2 60.223587
3 60.124738
4 57.399629
5 54.979862
6 54.900597
7 51.098739
8 50.163832
9 49.903793
10 49.642231
11 49.451612
12 49.431667
13 49.118667
14 49.032949
15 48.606146
16 48.369671
17 48.120907
18 47.950053
19 47.818122
20 46.788473
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #12 of 30
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #12 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 3 0.030 0.427 0.626 +27.36 4.87 0 1 60.12/ 60.12
2 2 0.872 0.006 0.483 +27.19 4.88 8 1 60.22/ 60.22
3 6 0.041 0.779 0.231 +22.96 4.34 14 2 54.90/ 54.98
#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 $$
1 27.358353 1
2 27.192467 1
3 22.961844 2
$$
SET #12 of 12 TRIAL #13 of 30
-----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 84.5531
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.89987 (10.23)
Highest Score (Z-score): 53.2886 (4.24)
Lowest Score (Z-score): -28.9815 (-3.80)
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 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 0.495 0.990 0.493 53.6038 4.27
2 0.489 0.986 0.492 53.3899 4.25
3 0.656 0.966 0.001 52.0462 4.12
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 53.603833
2 53.389851
3 52.046152
4 51.888604
5 51.549262
6 51.434013
7 48.920001
8 48.621792
9 48.438725
10 46.375754
11 46.207298
12 45.512559
13 44.538251
14 44.444969
15 43.805708
16 43.610080
17 43.099209
18 43.079998
19 42.981007
20 42.851223
21 42.748814
22 42.715128
23 42.706454
24 42.489040
25 42.220390
26 42.040293
27 41.964658
28 41.908602
29 41.849451
30 41.755767
31 41.744261
32 41.739343
33 41.645068
34 41.619278
35 41.615028
36 41.270039
37 41.211371
38 41.169802
39 41.097129
40 40.909953
41 40.771965
42 40.473352
43 40.409483
44 40.164639
45 40.115102
46 40.049315
47 40.018984
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #13 of 30
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #13 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.489 0.986 0.492 +14.87 4.25 0 2 53.39/ 53.60
2 11 0.891 0.097 0.100 +12.68 3.55 14 1 46.21/ 46.21
3 7 0.420 0.081 0.379 +12.21 3.81 4 1 48.92/ 48.92
#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 $$
1 14.873703 2
2 12.682504 1
3 12.209544 1
$$
SET #12 of 12 TRIAL #14 of 30
-----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.6176
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.74027 (10.11)
Highest Score (Z-score): 52.3501 (4.41)
Lowest Score (Z-score): -31.6287 (-3.89)
Finding symmetry equivalents...
Done
705 unique interpolated peaks in FTF
Storing points...
Done
705 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.322 0.510 0.007 52.5620 4.43
2 0.019 0.781 0.226 51.3550 4.31
3 0.019 0.781 0.226 50.9806 4.27
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.562036
2 51.354987
3 50.980555
4 49.415324
5 49.214545
6 47.884100
7 46.614516
8 45.268229
9 44.734161
10 44.617226
11 44.427473
12 43.490385
13 42.980686
14 42.846083
15 42.825019
16 42.723243
17 42.572307
18 42.504772
19 42.376119
20 42.373999
21 42.172776
22 42.089279
23 42.074228
24 42.026705
25 41.786178
26 41.608027
27 41.503948
28 41.419368
29 41.241771
30 40.994642
31 40.974208
32 40.815930
33 40.781832
34 40.781461
35 40.595841
36 40.574252
37 40.402513
38 40.134400
39 40.123814
40 40.014062
41 39.998678
42 39.970169
43 39.857996
44 39.760433
45 39.718741
46 39.715137
47 39.628105
48 39.616837
49 39.615155
50 39.587057
51 39.477821
52 38.548011
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #14 of 30
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #14 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.322 0.510 0.007 +18.89 4.43 0 1 52.56/ 52.56
2 2 0.019 0.781 0.226 +18.61 4.31 12 2 51.35/ 51.35
3 4 0.357 0.748 0.168 +15.32 4.12 6 2 49.42/ 49.42
#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 $$
1 18.894240 1
2 18.612116 2
3 15.319140 2
$$
SET #12 of 12 TRIAL #15 of 30
-----------------------------
Search Euler = 222.1 135.8 137.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 83.2358
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.81002 (10.21)
Highest Score (Z-score): 58.1738 (4.83)
Lowest Score (Z-score): -32.0912 (-4.01)
Finding symmetry equivalents...
Done
681 unique interpolated peaks in FTF
Storing points...
Done
681 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.975 0.806 0.242 59.1487 4.93
2 0.976 0.808 0.242 58.1817 4.83
3 0.769 0.702 0.982 57.6520 4.78
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 59.148720
2 58.181678
3 57.652015
4 57.638761
5 56.140617
6 55.882937
7 53.349974
8 51.462055
9 51.181103
10 48.946825
11 48.017068
12 47.443851
13 47.086335
14 46.780094
15 46.568972
16 46.479290
17 46.365257
18 46.216890
19 45.730693
20 45.209583
21 44.967206
22 44.069456
23 43.536440
24 43.511998
25 43.382501
26 43.117315
27 43.080223
28 43.057679
29 42.806879
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #15 of 30
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #15 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.975 0.806 0.242 +24.43 4.93 0 2 59.15/ 59.15
2 6 0.257 0.497 0.008 +22.79 4.61 12 2 55.88/ 56.14
3 4 0.770 0.703 0.982 +22.15 4.78 7 2 57.64/ 57.65
#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 $$
1 24.430945 2
2 22.785195 2
3 22.154925 2
$$
SET #12 of 12 TRIAL #16 of 30
-----------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.2077
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.09957 (10.25)
Highest Score (Z-score): 51.0475 (4.19)
Lowest Score (Z-score): -30.8105 (-3.80)
Finding symmetry equivalents...
Done
693 unique interpolated peaks in FTF
Storing points...
Done
693 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.484 0.221 0.065 51.3978 4.23
2 0.195 0.520 0.984 50.0020 4.09
3 0.700 0.702 0.965 49.7880 4.07
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.397822
2 50.001990
3 49.788006
4 49.718415
5 49.674467
6 47.936206
7 47.907275
8 45.575344
9 45.456851
10 44.859622
11 44.762421
12 43.830092
13 43.723280
14 43.678068
15 43.580038
16 43.314349
17 42.518376
18 42.463589
19 42.081516
20 41.837451
21 41.789145
22 41.678284
23 41.307260
24 41.129214
25 41.100101
26 40.778234
27 40.615433
28 40.442874
29 40.392599
30 40.276847
31 40.182695
32 40.089465
33 39.978916
34 39.938443
35 39.911072
36 39.799192
37 39.539224
38 39.495543
39 39.404208
40 39.260520
41 39.145701
42 38.986096
43 38.880627
44 38.877278
45 38.839628
46 38.800405
47 38.755064
48 38.583792
49 38.525138
50 38.431449
51 38.339679
52 38.291902
53 38.238686
54 38.138132
55 37.916084
56 37.843574
57 37.823453
58 37.669703
59 37.640094
60 37.638576
61 37.585146
62 37.570182
63 37.568075
64 37.540107
65 37.533521
66 37.509692
67 37.436767
68 37.418735
69 37.390424
70 37.333134
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #16 of 30
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #16 of 30
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.883 0.186 0.168 +14.13 3.89 0 2 47.91/ 47.94
2 2 0.195 0.520 0.984 +13.27 4.09 10 2 50.00/ 50.00
3 3 0.700 0.702 0.965 +11.79 4.07 9 2 49.79/ 49.79
#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 $$
1 14.126562 2
2 13.268879 2
3 11.786530 2
$$
SET #12 of 12 TRIAL #17 of 30
-----------------------------
Search Euler = 220.6 137.4 143.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4185
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.27124 (10.35)
Highest Score (Z-score): 60.8934 (5.18)
Lowest Score (Z-score): -32.9018 (-3.88)
Finding symmetry equivalents...
Done
636 unique interpolated peaks in FTF
Storing points...
Done
636 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.248 0.509 0.000 62.1250 5.30
2 0.758 0.703 0.985 55.5650 4.67
3 0.383 0.894 0.090 50.7489 4.20
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 62.125035
2 55.564978
3 50.748879
4 50.649854
5 49.194214
6 49.085037
7 48.793452
8 48.497722
9 48.200900
10 47.751484
11 47.735544
12 47.305954
13 47.142846
14 44.769844
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #17 of 30
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #17 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.248 0.509 0.000 +26.74 5.30 0 1 62.13/ 62.13
2 5 0.165 0.674 0.920 +16.14 4.05 5 2 49.19/ 49.19
3 7 0.978 0.815 0.240 +15.63 4.01 12 1 48.79/ 48.79
#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 $$
1 26.737543 1
2 16.137141 2
3 15.634737 1
$$
SET #12 of 12 TRIAL #18 of 30
-----------------------------
Search Euler = 123.9 95.8 356.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.2067
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.47577 (10.08)
Highest Score (Z-score): 46.652 (3.79)
Lowest Score (Z-score): -27.519 (-3.57)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.001 0.517 0.986 46.9466 3.82
2 0.032 0.079 0.632 46.7606 3.80
3 0.984 0.511 0.997 45.6989 3.69
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 46.946565
2 46.760574
3 45.698869
4 44.958288
5 44.840247
6 44.542886
7 44.200316
8 44.046474
9 43.536841
10 43.511314
11 43.433920
12 43.242999
13 43.009437
14 42.990040
15 42.975051
16 42.847571
17 42.703797
18 42.680248
19 42.631373
20 42.582630
21 42.512682
22 42.468554
23 42.386998
24 42.191005
25 41.531973
26 41.335928
27 41.297176
28 41.244429
29 41.210753
30 41.162853
31 41.155933
32 41.131559
33 40.758271
34 40.192102
35 40.087287
36 39.930936
37 39.849828
38 39.719681
39 39.693618
40 39.459759
41 39.077885
42 38.836148
43 38.775794
44 38.544989
45 38.537759
46 38.447319
47 38.361935
48 38.088859
49 38.017063
50 37.918499
51 37.724558
52 37.670954
53 37.670834
54 37.554026
55 37.552472
56 37.511530
57 37.420997
58 37.260661
59 37.012889
60 36.735746
61 36.731091
62 36.571311
63 36.561013
64 36.504403
65 36.432069
66 36.425081
67 36.413588
68 36.341000
69 36.337465
70 36.320004
71 36.303479
72 36.296267
73 36.240569
74 36.198180
75 36.090114
76 35.970364
77 35.941350
78 35.889944
79 35.857419
80 35.854736
81 35.852463
82 35.852034
83 35.795063
84 35.732920
85 35.672307
86 35.671670
87 35.630019
88 35.624217
89 35.591888
90 35.477292
91 35.450417
92 35.324007
93 35.312801
94 35.311973
95 35.297318
96 35.167075
97 35.129775
98 35.102856
99 35.012304
100 35.010385
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #18 of 30
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #18 of 30
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.001 0.517 0.986 +11.71 3.82 0 3 46.95/ 46.95
2 2 0.032 0.079 0.632 +11.41 3.80 12 1 46.76/ 46.76
3 4 0.972 0.242 0.798 +10.26 3.62 7 1 44.96/ 44.96
#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 $$
1 11.707099 3
2 11.409771 1
3 10.256202 1
$$
SET #12 of 12 TRIAL #19 of 30
-----------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7546
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.69401 (10.45)
Highest Score (Z-score): 49.4953 (4.10)
Lowest Score (Z-score): -35.0413 (-3.99)
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 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 0.052 0.020 0.496 49.8951 4.13
2 0.052 0.019 0.496 49.6700 4.11
3 0.190 0.510 0.989 45.7891 3.74
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.895082
2 49.670011
3 45.789083
4 45.348567
5 45.321991
6 44.960224
7 44.946190
8 44.776449
9 44.375122
10 44.261414
11 44.063584
12 43.954126
13 43.523816
14 43.523667
15 43.457056
16 42.196758
17 42.183405
18 42.124144
19 42.101517
20 41.123652
21 41.091456
22 40.216098
23 39.798532
24 39.309723
25 39.096988
26 39.031488
27 39.002604
28 38.958785
29 38.951229
30 38.789143
31 38.783178
32 38.487079
33 38.463703
34 38.430264
35 38.406676
36 38.201176
37 37.975120
38 37.940990
39 37.500145
40 37.458860
41 37.354295
42 37.314142
43 37.214500
44 36.851066
45 36.824365
46 36.683541
47 36.586875
48 36.570417
49 36.541013
50 36.414017
51 36.400847
52 36.337999
53 36.195884
54 36.102122
55 36.064421
56 35.954545
57 35.907738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #19 of 30
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #19 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.052 0.020 0.496 +17.91 4.13 0 2 49.90/ 49.90
2 13 0.901 0.194 0.172 +8.45 3.53 11 1 43.52/ 43.52
3 32 0.127 0.598 0.111 +6.84 3.04 13 1 38.49/ 38.49
#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 $$
1 17.914883 2
2 8.449589 1
3 6.838836 1
$$
SET #12 of 12 TRIAL #20 of 30
-----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.91641 (10.17)
Highest Score (Z-score): 63.469 (5.37)
Lowest Score (Z-score): -31.8667 (-4.01)
Finding symmetry equivalents...
Done
686 unique interpolated peaks in FTF
Storing points...
Done
686 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.245 0.502 0.000 64.6934 5.49
2 0.431 0.478 0.006 50.1847 4.06
3 0.755 0.490 0.986 49.8204 4.02
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 64.693381
2 50.184716
3 49.820421
4 49.794049
5 49.181771
6 48.577026
7 48.564433
8 48.305802
9 48.295255
10 47.969107
11 47.359799
12 46.615483
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #20 of 30
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #20 of 30
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.245 0.502 0.000 +24.89 5.49 0 1 64.69/ 64.69
2 2 0.431 0.478 0.006 +15.85 4.06 4 1 50.18/ 50.18
3 9 0.856 0.016 0.488 +15.81 3.87 14 1 48.30/ 48.30
#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 $$
1 24.889742 1
2 15.852216 1
3 15.810348 1
$$
SET #12 of 12 TRIAL #21 of 30
-----------------------------
Search Euler = 227.9 44.9 216.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.7548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.55607 (10.15)
Highest Score (Z-score): 50.0653 (4.29)
Lowest Score (Z-score): -33.8563 (-3.98)
Finding symmetry equivalents...
Done
755 unique interpolated peaks in FTF
Storing points...
Done
755 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.413 0.525 0.140 50.4178 4.32
2 0.672 0.491 0.987 49.9503 4.28
3 0.672 0.491 0.987 49.7174 4.25
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.417760
2 49.950310
3 49.717430
4 48.049036
5 45.897113
6 43.089076
7 42.993048
8 42.687346
9 41.464946
10 41.429769
11 41.414142
12 41.137975
13 41.059415
14 40.831622
15 40.620808
16 40.012853
17 39.868887
18 39.556780
19 39.463825
20 39.361365
21 39.353762
22 39.333910
23 38.751692
24 38.337204
25 38.310807
26 38.267225
27 38.259720
28 38.256770
29 38.238669
30 38.083084
31 37.868544
32 37.761774
33 37.220894
34 37.193058
35 37.053627
36 37.026452
37 36.947319
38 36.776439
39 36.766474
40 36.763262
41 36.739648
42 36.642889
43 36.626637
44 36.604977
45 36.521285
46 36.454112
47 36.274591
48 36.163871
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #21 of 30
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #21 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.413 0.525 0.140 +13.86 4.32 0 1 50.42/ 50.42
2 4 0.176 0.488 0.001 +13.09 4.09 6 1 48.05/ 48.05
3 2 0.672 0.491 0.987 +10.67 4.28 7 2 49.95/ 49.95
#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 $$
1 13.859737 1
2 13.085458 1
3 10.668623 2
$$
SET #12 of 12 TRIAL #22 of 30
-----------------------------
Search Euler = 122.2 90.9 352.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.8033
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.75727 (10.19)
Highest Score (Z-score): 47.2933 (4.08)
Lowest Score (Z-score): -36.5089 (-4.15)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.802 0.475 0.457 47.9178 4.14
2 0.821 0.484 0.468 46.5976 4.01
3 0.808 0.933 0.100 46.2274 3.97
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 47.917752
2 46.597639
3 46.227441
4 45.998925
5 45.913104
6 45.736300
7 45.502426
8 45.204732
9 43.513294
10 43.339881
11 42.316921
12 41.944674
13 41.790907
14 41.635441
15 41.583346
16 40.997928
17 40.860258
18 40.614122
19 39.972582
20 39.736093
21 39.704488
22 39.631888
23 39.586396
24 38.793024
25 38.765143
26 38.569022
27 38.365121
28 38.285804
29 37.044857
30 36.991401
31 36.919340
32 36.711098
33 36.710833
34 36.551968
35 36.453126
36 36.440074
37 36.421636
38 36.414067
39 36.405285
40 36.334330
41 36.334176
42 36.264139
43 36.182225
44 36.168207
45 36.166698
46 36.163688
47 36.090503
48 36.049543
49 35.856740
50 35.821289
51 35.815108
52 35.755819
53 35.742227
54 35.612565
55 35.581312
56 35.556673
57 35.504255
58 35.459074
59 35.417898
60 35.352903
61 35.317387
62 35.150867
63 35.043213
64 35.035747
65 35.024951
66 35.000099
67 34.985773
68 34.773811
69 34.701070
70 34.695604
71 34.677750
72 34.539268
73 34.219281
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #22 of 30
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #22 of 30
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.791 0.109 0.643 +11.87 3.87 0 2 45.20/ 45.50
2 4 0.095 0.492 0.992 +11.49 3.95 10 1 46.00/ 46.00
3 1 0.802 0.475 0.457 +8.94 4.14 10 2 47.92/ 47.92
#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 $$
1 11.870208 2
2 11.485385 1
3 8.943139 2
$$
SET #12 of 12 TRIAL #23 of 30
-----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.6332
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.59627 (10.17)
Highest Score (Z-score): 54.6875 (4.73)
Lowest Score (Z-score): -30.3331 (-3.63)
Finding symmetry equivalents...
Done
703 unique interpolated peaks in FTF
Storing points...
Done
703 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.462 0.023 0.999 55.3975 4.80
2 0.459 0.020 0.997 55.3755 4.80
3 0.501 0.050 0.496 46.7131 3.95
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.397470
2 55.375485
3 46.713095
4 46.513731
5 45.269457
6 44.672133
7 44.578321
8 43.690130
9 43.451491
10 43.363272
11 42.573730
12 42.450569
13 42.415839
14 41.251692
15 41.211283
16 40.371531
17 40.019436
18 40.000257
19 39.965782
20 39.952321
21 39.861437
22 39.825764
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #23 of 30
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #23 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.462 0.023 0.999 +14.65 4.80 0 2 55.40/ 55.40
2 6 0.206 0.054 0.372 +12.58 3.74 12 3 44.67/ 44.67
3 3 0.501 0.050 0.496 +10.30 3.95 13 2 46.71/ 46.71
#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 $$
1 14.652876 2
2 12.579995 3
3 10.295590 2
$$
SET #12 of 12 TRIAL #24 of 30
-----------------------------
Search Euler = 211.3 146.8 121.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.2063
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.86139 (10.05)
Highest Score (Z-score): 50.0831 (4.30)
Lowest Score (Z-score): -36.0488 (-4.27)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.982 0.790 0.229 50.5080 4.34
2 0.250 0.469 0.991 49.5334 4.24
3 0.252 0.469 0.991 49.2706 4.22
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.507961
2 49.533382
3 49.270571
4 48.212897
5 44.484097
6 44.340988
7 44.267484
8 44.143984
9 44.137762
10 43.986419
11 43.736919
12 43.316775
13 42.385831
14 42.089031
15 41.855831
16 41.720384
17 40.948550
18 40.895728
19 40.870999
20 40.716754
21 40.491840
22 40.004736
23 39.795603
24 39.541145
25 39.488059
26 39.385746
27 39.263027
28 39.243996
29 39.062885
30 38.954919
31 38.902893
32 38.840021
33 38.797648
34 38.684975
35 38.644235
36 38.495360
37 38.455593
38 38.402320
39 38.085212
40 38.036259
41 37.629529
42 37.544786
43 37.265440
44 37.261321
45 37.242668
46 36.829902
47 36.427768
48 36.372367
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #24 of 30
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #24 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.982 0.790 0.229 +18.18 4.34 0 1 50.51/ 50.51
2 2 0.250 0.469 0.991 +15.29 4.24 12 2 49.53/ 49.53
3 4 0.884 0.500 0.028 +13.40 4.11 6 1 48.21/ 48.21
#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 $$
1 18.178400 1
2 15.286744 2
3 13.401469 1
$$
SET #12 of 12 TRIAL #25 of 30
-----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 79.9959
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.35113 (9.78)
Highest Score (Z-score): 50.3827 (4.20)
Lowest Score (Z-score): -28.0509 (-3.83)
Finding symmetry equivalents...
Done
750 unique interpolated peaks in FTF
Storing points...
Done
750 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.367 0.003 0.997 51.4669 4.31
2 0.910 0.059 0.919 51.1389 4.27
3 0.906 0.058 0.918 50.8035 4.24
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.466933
2 51.138866
3 50.803533
4 48.962957
5 48.853016
6 48.552148
7 46.652575
8 46.199801
9 45.197383
10 44.957127
11 44.775514
12 44.714707
13 44.444919
14 44.347803
15 42.953664
16 42.781772
17 42.331904
18 42.329012
19 42.268466
20 42.229232
21 41.957662
22 41.247815
23 40.869014
24 40.748916
25 40.681374
26 40.613101
27 40.574652
28 40.492337
29 40.300286
30 40.035769
31 39.908632
32 39.878807
33 39.773697
34 39.761607
35 39.638119
36 39.511202
37 39.431147
38 39.354980
39 39.350490
40 39.334816
41 39.260242
42 39.257255
43 39.185723
44 39.160695
45 38.997652
46 38.946968
47 38.697350
48 38.638629
49 38.635359
50 38.544954
51 38.509038
52 38.447316
53 38.209599
54 38.196853
55 38.159907
56 38.070407
57 37.892464
58 37.888518
59 37.886255
60 37.825782
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #25 of 30
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #25 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.422 0.487 0.509 +15.92 4.05 0 1 48.96/ 48.96
2 1 0.367 0.003 0.997 +13.32 4.31 15 1 51.47/ 51.47
3 3 0.906 0.058 0.918 +13.29 4.24 13 2 50.80/ 51.14
#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 $$
1 15.918256 1
2 13.322258 1
3 13.292060 2
$$
SET #12 of 12 TRIAL #26 of 30
-----------------------------
Search Euler = 74.5 71.6 181.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.4583
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.4208 (9.65)
Highest Score (Z-score): 54.4998 (4.78)
Lowest Score (Z-score): -28.4137 (-3.82)
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 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 0.768 0.812 0.202 55.4334 4.87
2 0.295 0.043 0.523 53.5532 4.68
3 0.275 0.024 0.518 50.3933 4.35
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 55.433403
2 53.553211
3 50.393313
4 46.435461
5 45.958510
6 43.627308
7 43.560590
8 42.634331
9 42.511169
10 42.435903
11 42.344914
12 41.990331
13 41.923749
14 41.873726
15 40.774274
16 40.675232
17 40.280052
18 40.274655
19 40.217473
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #26 of 30
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #26 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.768 0.812 0.202 +25.68 4.87 0 1 55.43/ 55.43
2 2 0.295 0.043 0.523 +20.27 4.68 11 2 53.55/ 53.55
3 5 0.333 0.733 0.309 +13.23 3.89 9 1 45.96/ 45.96
#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 $$
1 25.677247 1
2 20.272324 2
3 13.229604 1
$$
SET #12 of 12 TRIAL #27 of 30
-----------------------------
Search Euler = 59.2 92.9 168.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.1971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.46656 (9.81)
Highest Score (Z-score): 50.7243 (4.31)
Lowest Score (Z-score): -26.2382 (-3.54)
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 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 0.067 0.203 0.596 51.6015 4.40
2 0.070 0.205 0.596 51.1848 4.35
3 0.387 0.491 0.028 49.1391 4.14
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 51.601529
2 51.184828
3 49.139106
4 48.810702
5 44.255603
6 43.473100
7 41.554101
8 41.464586
9 41.267400
10 41.003152
11 40.979227
12 40.814047
13 40.732933
14 40.372671
15 40.366716
16 39.978131
17 39.482567
18 39.465637
19 39.399969
20 38.535981
21 38.488783
22 38.236743
23 38.128196
24 38.059058
25 37.925392
26 37.917180
27 37.862465
28 37.784213
29 37.617462
30 37.610888
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #27 of 30
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #27 of 30
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.070 0.205 0.596 +17.71 4.35 0 2 51.18/ 51.60
2 3 0.387 0.491 0.028 +15.14 4.14 12 2 49.14/ 49.14
3 5 0.995 0.620 0.252 +11.60 3.65 13 1 44.26/ 44.26
#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 $$
1 17.710793 2
2 15.143534 2
3 11.595410 1
$$
SET #12 of 12 TRIAL #28 of 30
-----------------------------
Search Euler = 236.0 49.2 210.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 81.3788
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.79111 (10.25)
Highest Score (Z-score): 49.4117 (4.26)
Lowest Score (Z-score): -35.6191 (-4.04)
Finding symmetry equivalents...
Done
735 unique interpolated peaks in FTF
Storing points...
Done
735 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.080 0.026 0.493 50.3785 4.35
2 0.086 0.030 0.494 50.0109 4.31
3 0.906 0.266 0.174 49.1202 4.23
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 50.378464
2 50.010940
3 49.120190
4 49.092421
5 47.784014
6 45.683532
7 45.571748
8 45.390933
9 45.201305
10 42.739856
11 42.646500
12 42.239114
13 42.052875
14 41.901472
15 41.174264
16 41.080677
17 41.076518
18 41.002636
19 40.764523
20 40.697738
21 40.365918
22 39.803605
23 39.380118
24 39.365135
25 39.243792
26 39.163639
27 38.995050
28 38.942128
29 38.898736
30 37.568760
31 37.118565
32 36.697773
33 36.514028
34 36.481267
35 36.459510
36 36.456234
37 36.314048
38 36.065202
39 36.053545
40 35.892045
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #28 of 30
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #28 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.851 0.891 0.124 +15.70 4.10 0 2 47.78/ 47.78
2 4 0.903 0.263 0.173 +12.51 4.23 7 2 49.09/ 49.12
3 7 0.792 0.019 0.472 +10.37 3.88 10 1 45.57/ 45.57
#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 $$
1 15.698488 2
2 12.510234 2
3 10.369881 1
$$
SET #12 of 12 TRIAL #29 of 30
-----------------------------
Search Euler = 200.1 135.7 110.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 80.5658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.2251 (10.09)
Highest Score (Z-score): 51.7686 (4.51)
Lowest Score (Z-score): -34.5434 (-4.04)
Finding symmetry equivalents...
Done
757 unique interpolated peaks in FTF
Storing points...
Done
757 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.261 0.470 0.011 52.4623 4.58
2 0.257 0.467 0.008 52.4084 4.58
3 0.993 0.322 0.227 51.0738 4.44
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 52.462281
2 52.408386
3 51.073805
4 50.694863
5 49.850773
6 49.759685
7 49.553115
8 46.321193
9 46.123948
10 43.598298
11 41.996578
12 41.801924
13 41.696668
14 41.035420
15 40.953687
16 40.790016
17 40.740722
18 40.610932
19 40.604244
20 40.599648
21 40.420599
22 40.397092
23 40.127222
24 39.883672
25 39.412310
26 39.295942
27 39.295157
28 39.275000
29 39.243182
30 39.209653
31 39.209468
32 39.150442
33 38.940227
34 38.936335
35 38.797209
36 38.496100
37 38.212055
38 38.085639
39 37.981529
40 37.757021
41 37.740282
42 37.619143
43 37.565539
44 37.522744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #29 of 30
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #29 of 30
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.257 0.467 0.008 +18.50 4.58 0 3 52.41/ 52.46
2 3 0.993 0.322 0.227 +17.63 4.44 8 2 51.07/ 51.07
3 6 0.525 0.983 0.998 +17.55 4.31 9 2 49.76/ 49.76
#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 $$
1 18.498103 3
2 17.626075 2
3 17.550249 2
$$
SET #12 of 12 TRIAL #30 of 30
-----------------------------
Search Euler = 224.4 36.7 215.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 13.9371
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 82.7053
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.20842 (9.96)
Highest Score (Z-score): 48.8301 (4.18)
Lowest Score (Z-score): -32.0969 (-3.94)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.412 0.958 0.973 49.2262 4.22
2 0.412 0.957 0.974 49.2007 4.21
3 0.445 0.989 0.990 45.9042 3.88
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 49.226212
2 49.200719
3 45.904247
4 45.793531
5 45.541205
6 45.347734
7 45.244434
8 44.928072
9 44.259236
10 44.004741
11 43.682802
12 43.120069
13 42.754173
14 42.666526
15 42.627027
16 42.623421
17 42.453670
18 42.435647
19 42.123626
20 41.663971
21 41.136494
22 40.988938
23 40.830037
24 40.749751
25 40.707700
26 40.677742
27 40.669446
28 40.548548
29 40.420836
30 39.861494
31 39.788373
32 39.098348
33 38.655729
34 38.527597
35 38.501838
36 38.470688
37 38.461933
38 38.234823
39 37.693341
40 37.678296
41 37.596489
42 37.525183
43 37.438972
44 37.402672
45 37.392714
46 37.125192
47 36.933221
48 36.877019
49 36.764730
50 36.717466
51 36.671474
52 36.664965
53 36.637493
54 36.612224
55 36.494240
56 36.436174
57 36.365425
58 36.260255
59 36.026842
60 35.982883
61 35.978271
62 35.875266
63 35.652888
64 35.648314
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 12 TRIAL #30 of 30
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 12 TRIAL #30 of 30
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.412 0.958 0.973 +14.36 4.22 0 3 49.23/ 49.23
2 6 0.186 0.496 0.003 +11.53 3.83 9 1 45.35/ 45.35
3 4 0.889 0.835 0.257 +11.09 3.87 13 1 45.79/ 45.79
#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 $$
1 14.357053 3
2 11.527675 1
3 11.086036 1
$$
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 33.9 4.01 32.3 4.28 30.7 4.55 autoMR P 1
1 2 36.0 4.50 31.7 4.38 30.8 4.31 autoMR P 1
1 3 26.4 4.19 26.1 3.68 26.0 4.05 autoMR P 1
1 4 32.1 4.54 32.1 4.52 32.1 4.43 autoMR P 1
1 5 32.1 4.73 30.1 4.03 26.2 3.99 autoMR P 1
1 6 34.4 4.64 31.7 4.36 28.0 3.75 autoMR P 1
1 7 30.2 4.58 25.1 3.80 25.1 3.85 autoMR P 1
1 8 31.7 4.46 29.5 4.65 27.0 4.24 autoMR P 1
1 9 28.3 4.30 28.1 4.21 26.2 3.79 autoMR P 1
1 10 27.9 4.63 24.7 3.94 21.7 3.64 autoMR P 1
1 11 36.9 5.45 32.9 4.73 29.8 4.83 autoMR P 1
1 12 41.2 5.54 34.1 4.71 25.8 4.19 autoMR P 1
1 13 23.7 4.22 22.7 4.19 22.0 3.79 autoMR P 1
1 14 26.1 4.27 25.5 3.96 24.5 3.56 autoMR P 1
1 15 27.8 4.14 26.4 4.18 22.5 3.86 autoMR P 1
1 16 40.9 5.43 27.5 4.20 25.5 3.88 autoMR P 1
1 17 42.2 5.49 30.1 4.49 28.5 4.32 autoMR P 1
1 18 28.7 4.04 23.2 3.77 22.7 3.99 autoMR P 1
1 19 24.3 3.92 23.7 3.98 21.8 3.63 autoMR P 1
1 20 24.8 4.25 23.9 3.94 23.7 3.58 autoMR P 1
1 21 37.1 5.36 36.1 5.48 31.0 4.71 autoMR P 1
1 22 23.7 3.88 23.5 4.02 18.9 3.71 autoMR P 1
1 23 37.1 5.57 31.4 5.19 22.5 3.80 autoMR P 1
1 24 44.4 6.38 28.6 4.44 28.1 4.44 autoMR P 1
1 25 32.5 4.71 24.4 4.32 22.4 4.01 autoMR P 1
1 26 38.7 5.43 26.0 4.23 21.5 3.79 autoMR P 1
1 27 28.1 4.45 23.4 3.99 22.5 4.26 autoMR P 1
1 28 24.9 4.42 23.4 4.15 22.8 4.20 autoMR P 1
1 29 35.4 5.15 23.4 3.84 23.2 3.62 autoMR P 1
1 30 24.6 3.88 22.3 3.62 22.1 3.60 autoMR P 1
1 31 36.5 5.27 24.2 4.47 20.8 3.81 autoMR P 1
1 32 30.4 5.00 24.5 4.18 22.5 4.23 autoMR P 1
1 33 38.6 5.09 24.3 4.10 21.1 3.80 autoMR P 1
1 34 40.1 5.29 25.4 4.37 24.5 4.34 autoMR P 1
1 35 32.5 4.69 29.0 4.70 24.3 3.89 autoMR P 1
1 36 28.9 4.75 22.0 3.92 20.6 4.29 autoMR P 1
1 37 35.6 4.83 23.2 3.64 22.1 4.19 autoMR P 1
1 38 22.0 4.26 19.8 4.11 19.6 3.63 autoMR P 1
1 39 35.5 5.27 25.6 4.76 21.4 4.03 autoMR P 1
1 40 27.7 4.16 27.6 4.42 24.7 4.16 autoMR P 1
1 41 27.8 4.78 20.7 4.26 18.2 3.71 autoMR P 1
1 42 36.8 5.34 26.8 4.71 22.9 4.25 autoMR P 1
1 43 27.4 4.23 24.2 4.01 23.6 3.89 autoMR P 1
1 44 26.8 4.60 26.2 4.72 23.8 4.53 autoMR P 1
1 45 32.5 5.29 25.5 4.91 23.7 4.38 autoMR P 1
1 46 25.3 4.21 25.1 4.33 24.1 4.10 autoMR P 1
1 47 27.1 3.87 25.4 4.18 25.2 4.04 autoMR P 1
1 48 25.8 4.75 21.7 4.10 19.2 3.86 autoMR P 1
1 49 33.6 5.08 28.3 4.81 25.7 4.38 autoMR P 1
1 50 21.7 3.91 21.7 3.72 19.7 3.77 autoMR P 1
1 51 20.4 4.29 19.3 3.85 17.8 3.89 autoMR P 1
1 52 19.5 3.93 19.0 3.49 18.3 3.81 autoMR P 1
1 53 25.1 4.74 22.4 4.50 19.0 3.81 autoMR P 1
1 54 29.0 5.02 22.1 4.30 21.2 3.83 autoMR P 1
1 55 23.0 4.47 22.1 4.09 21.3 4.31 autoMR P 1
1 56 26.9 4.92 23.3 4.43 21.7 3.86 autoMR P 1
1 57 22.8 4.64 22.3 4.08 17.1 3.75 autoMR P 1
1 58 25.4 4.74 21.3 3.96 17.9 3.66 autoMR P 1
1 59 24.4 4.36 19.1 3.84 18.2 3.76 autoMR P 1
1 60 22.1 4.59 17.7 3.53 15.9 3.83 autoMR P 1
1 61 26.4 4.77 18.0 3.78 17.1 4.31 autoMR P 1
1 62 30.4 4.95 22.2 4.19 21.0 3.63 autoMR P 1
1 63 30.1 5.39 21.4 3.84 20.9 4.64 autoMR P 1
1 64 27.1 4.87 23.4 4.02 23.4 4.39 autoMR P 1
1 65 28.2 5.04 17.3 3.84 16.6 3.94 autoMR P 1
1 66 17.3 4.10 15.1 3.49 14.1 3.40 autoMR P 1
1 67 26.6 4.73 21.5 4.18 20.5 3.86 autoMR P 1
1 68 26.9 4.44 19.3 4.11 17.6 3.88 autoMR P 1
1 69 28.1 4.66 20.0 4.03 19.2 4.33 autoMR P 1
1 70 25.7 4.73 21.4 4.21 17.3 3.99 autoMR P 1
1 71 23.2 4.26 22.8 4.40 22.7 4.39 autoMR P 1
1 72 21.8 3.96 18.9 3.72 18.7 4.00 autoMR P 1
1 73 25.1 4.45 22.5 4.47 21.7 4.53 autoMR P 1
1 74 23.4 4.41 23.1 4.54 16.5 3.63 autoMR P 1
1 75 19.8 4.39 15.8 3.80 15.5 3.68 autoMR P 1
1 76 16.7 3.97 14.2 3.63 12.6 3.46 autoMR P 1
1 77 18.7 4.04 15.7 3.98 13.6 3.62 autoMR P 1
1 78 17.2 4.32 16.9 4.07 16.8 3.89 autoMR P 1
1 79 20.1 4.54 14.2 4.16 12.5 3.56 autoMR P 1
1 80 27.9 4.87 26.2 4.99 18.7 3.67 autoMR P 1
1 81 18.9 3.96 15.5 3.91 15.0 3.84 autoMR P 1
1 82 23.3 4.56 17.9 4.13 14.4 3.54 autoMR P 1
1 83 16.9 4.09 13.6 3.99 13.4 3.79 autoMR P 1
1 84 23.9 4.44 20.4 4.53 19.6 4.07 autoMR P 1
1 85 20.4 4.37 19.5 4.56 14.4 3.68 autoMR P 1
1 86 19.9 4.58 17.7 4.30 16.3 4.09 autoMR P 1
1 87 28.7 4.98 17.8 4.36 16.8 4.07 autoMR P 1
--- ---
2 1 27.1 3.92 25.4 3.95 25.0 3.67 autoMR P 1
2 2 29.5 4.32 28.3 4.42 28.0 3.89 autoMR P 1
2 3 29.3 4.17 26.8 3.90 26.5 4.49 autoMR P 1
2 4 33.0 4.79 27.2 3.61 26.3 4.85 autoMR P 1
2 5 32.2 4.77 29.0 4.09 24.8 4.03 autoMR P 1
2 6 34.2 4.98 32.0 4.56 31.0 4.46 autoMR P 1
2 7 27.2 4.92 22.1 3.63 21.4 3.87 autoMR P 1
2 8 38.0 5.92 22.2 4.42 - - autoMR P 1
2 9 22.9 4.04 21.4 4.42 21.3 3.75 autoMR P 1
2 10 38.4 5.63 30.1 4.88 24.6 4.57 autoMR P 1
2 11 27.3 4.36 23.7 4.34 23.7 4.93 autoMR P 1
2 12 24.6 3.81 23.8 4.46 22.1 3.81 autoMR P 1
2 13 27.1 4.62 25.6 4.46 24.7 3.76 autoMR P 1
2 14 33.2 5.24 25.9 4.70 16.5 3.72 autoMR P 1
2 15 24.7 4.38 19.9 3.89 17.7 3.79 autoMR P 1
2 16 24.6 3.99 21.3 4.23 20.7 4.02 autoMR P 1
2 17 20.0 4.36 17.7 3.48 17.0 4.65 autoMR P 1
2 18 22.6 4.66 19.5 3.85 19.1 3.76 autoMR P 1
2 19 22.3 4.26 20.6 3.86 19.8 4.06 autoMR P 1
2 20 20.8 4.18 16.8 3.44 15.3 3.63 autoMR P 1
2 21 27.5 4.25 24.6 4.16 22.2 4.21 autoMR P 1
2 22 21.2 4.15 18.0 3.12 17.2 3.42 autoMR P 1
2 23 31.5 4.91 28.7 4.85 20.1 3.93 autoMR P 1
2 24 20.9 4.38 20.3 3.74 19.1 4.33 autoMR P 1
2 25 24.5 4.15 22.9 4.16 21.9 3.70 autoMR P 1
2 26 27.2 4.57 24.0 4.65 23.5 4.28 autoMR P 1
2 27 16.6 4.25 16.3 3.77 14.2 3.71 autoMR P 1
2 28 17.6 4.32 15.9 4.34 15.3 3.73 autoMR P 1
2 29 28.3 5.54 24.1 4.29 20.2 3.81 autoMR P 1
2 30 20.0 4.47 19.8 4.21 19.0 4.47 autoMR P 1
2 31 18.9 4.25 18.7 4.02 16.8 3.89 autoMR P 1
2 32 20.5 4.73 18.1 3.98 17.4 4.41 autoMR P 1
2 33 16.8 4.10 16.6 3.39 14.7 3.38 autoMR P 1
2 34 22.8 4.57 19.1 3.99 18.7 3.77 autoMR P 1
2 35 23.7 4.84 17.1 4.09 17.0 3.64 autoMR P 1
2 36 22.3 4.71 15.8 3.57 15.6 3.71 autoMR P 1
2 37 25.8 4.70 19.6 4.53 17.8 4.31 autoMR P 1
2 38 22.4 4.58 19.9 4.09 17.4 4.16 autoMR P 1
2 39 19.7 4.56 16.8 4.09 15.3 3.89 autoMR P 1
2 40 35.5 6.00 18.8 4.49 17.8 4.34 autoMR P 1
2 41 20.1 4.40 18.0 3.96 14.5 3.78 autoMR P 1
2 42 15.8 3.80 12.8 3.70 12.2 3.39 autoMR P 1
2 43 19.5 4.20 16.4 3.91 15.3 3.96 autoMR P 1
2 44 20.3 4.37 19.4 4.59 14.1 3.71 autoMR P 1
2 45 20.7 4.40 19.9 4.30 17.2 3.71 autoMR P 1
2 46 27.3 5.22 16.5 4.20 16.4 3.90 autoMR P 1
2 47 21.3 4.50 16.5 4.07 15.0 3.63 autoMR P 1
2 48 22.2 5.09 14.7 3.57 10.1 3.47 autoMR P 1
2 49 25.2 4.53 17.9 3.64 16.7 3.74 autoMR P 1
2 50 19.3 4.25 18.4 4.09 17.4 3.87 autoMR P 1
2 51 22.6 4.34 16.3 4.25 15.9 3.59 autoMR P 1
2 52 17.0 4.01 12.7 3.66 12.4 3.63 autoMR P 1
2 53 19.5 4.51 18.9 4.55 17.5 4.29 autoMR P 1
2 54 16.0 3.99 13.5 4.22 13.3 3.61 autoMR P 1
2 55 18.5 4.46 16.9 3.84 13.5 4.42 autoMR P 1
2 56 20.2 4.81 17.6 4.36 12.4 3.45 autoMR P 1
2 57 17.3 4.06 12.5 3.93 11.0 4.45 autoMR P 1
2 58 12.5 3.86 12.3 3.92 9.4 3.48 autoMR P 1
2 59 14.6 4.03 13.6 4.07 13.6 3.90 autoMR P 1
2 60 17.8 4.99 16.4 4.21 15.3 4.57 autoMR P 1
2 61 19.4 4.71 18.8 4.19 16.4 4.26 autoMR P 1
2 62 17.8 4.19 16.3 3.90 14.3 3.55 autoMR P 1
2 63 22.7 4.82 20.8 4.72 15.8 3.89 autoMR P 1
2 64 20.2 4.60 15.0 3.95 14.2 3.55 autoMR P 1
2 65 21.9 4.33 17.8 4.26 15.0 4.43 autoMR P 1
2 66 15.9 3.96 14.6 3.60 13.3 3.83 autoMR P 1
2 67 16.8 4.11 15.2 3.67 14.5 4.24 autoMR P 1
2 68 11.0 3.67 10.1 3.39 9.1 3.22 autoMR P 1
2 69 14.2 3.93 13.7 4.21 12.6 3.81 autoMR P 1
2 70 21.5 4.70 15.0 4.15 14.1 3.72 autoMR P 1
2 71 20.0 4.32 17.7 4.48 12.9 4.13 autoMR P 1
2 72 21.9 5.06 19.2 4.59 15.9 3.90 autoMR P 1
2 73 20.3 4.98 14.5 4.24 11.2 4.01 autoMR P 1
2 74 13.7 4.28 10.9 3.95 10.1 3.53 autoMR P 1
2 75 16.8 3.98 14.2 4.27 9.8 3.52 autoMR P 1
2 76 19.5 4.48 16.2 3.90 15.4 3.80 autoMR P 1
2 77 16.9 4.16 15.3 4.12 14.2 4.05 autoMR P 1
2 78 15.2 4.17 14.6 4.22 14.1 3.85 autoMR P 1
2 79 20.9 4.61 15.8 4.32 14.7 4.51 autoMR P 1
--- ---
3 1 32.6 4.59 30.9 3.79 28.3 3.84 autoMR P 1
3 2 31.7 4.72 29.4 4.09 26.9 4.17 autoMR P 1
3 3 31.5 4.70 29.3 4.50 28.6 3.98 autoMR P 1
3 4 26.6 4.37 24.4 3.91 23.0 4.19 autoMR P 1
3 5 23.7 4.36 20.5 3.81 19.8 3.90 autoMR P 1
3 6 24.3 4.47 20.9 4.52 19.5 3.57 autoMR P 1
3 7 32.6 4.85 20.9 3.97 20.6 4.10 autoMR P 1
3 8 26.0 4.47 24.6 4.49 20.3 3.48 autoMR P 1
3 9 35.6 6.13 - - - - autoMR P 1
3 10 26.0 4.36 23.6 4.17 21.3 3.99 autoMR P 1
3 11 25.3 4.30 23.7 4.17 19.8 4.07 autoMR P 1
3 12 24.6 4.80 24.1 4.26 22.6 4.30 autoMR P 1
3 13 16.3 3.55 15.1 4.12 14.6 3.74 autoMR P 1
3 14 25.7 4.71 24.0 4.48 19.1 4.84 autoMR P 1
3 15 24.3 4.80 23.7 3.89 21.6 3.99 autoMR P 1
3 16 27.0 5.27 19.3 4.04 18.1 4.14 autoMR P 1
3 17 23.9 4.66 20.6 4.02 20.6 4.10 autoMR P 1
3 18 20.2 4.47 18.7 4.05 15.6 3.90 autoMR P 1
3 19 25.2 4.56 23.8 4.28 21.0 4.53 autoMR P 1
3 20 17.2 4.10 17.1 3.89 14.4 3.49 autoMR P 1
3 21 23.8 4.13 17.2 3.89 15.6 4.01 autoMR P 1
3 22 22.7 4.56 19.3 4.64 17.9 4.44 autoMR P 1
3 23 19.2 3.87 15.7 4.07 14.1 3.34 autoMR P 1
3 24 17.7 3.99 17.5 3.91 16.5 3.92 autoMR P 1
3 25 23.5 4.73 16.3 4.01 15.8 3.69 autoMR P 1
3 26 21.1 4.28 19.7 4.14 17.6 4.07 autoMR P 1
3 27 17.4 3.82 16.2 3.67 15.1 3.92 autoMR P 1
3 28 17.6 3.82 15.7 4.04 14.2 3.81 autoMR P 1
3 29 24.1 4.86 23.0 4.41 22.7 4.60 autoMR P 1
3 30 21.7 4.20 21.2 4.23 18.5 3.72 autoMR P 1
3 31 17.3 4.06 16.2 3.70 15.2 3.93 autoMR P 1
3 32 22.4 4.60 18.8 4.45 18.3 4.03 autoMR P 1
3 33 18.9 3.83 14.9 3.47 14.2 3.71 autoMR P 1
3 34 19.5 4.01 18.1 3.97 16.8 3.73 autoMR P 1
3 35 13.6 3.62 12.9 3.71 12.2 4.17 autoMR P 1
3 36 20.2 4.45 14.0 3.74 12.8 3.92 autoMR P 1
3 37 19.8 4.20 14.6 3.89 14.4 3.90 autoMR P 1
3 38 14.1 3.84 11.2 3.83 11.1 3.67 autoMR P 1
3 39 17.1 4.00 15.5 3.95 15.4 4.02 autoMR P 1
3 40 25.1 4.83 17.9 3.93 16.6 3.79 autoMR P 1
3 41 24.8 5.09 18.7 4.34 16.7 4.03 autoMR P 1
3 42 16.0 4.61 15.2 3.91 15.1 4.19 autoMR P 1
3 43 18.6 4.37 17.6 4.23 17.3 4.70 autoMR P 1
3 44 21.4 4.90 20.3 4.61 14.1 3.86 autoMR P 1
3 45 15.8 4.50 14.8 4.44 13.9 4.12 autoMR P 1
3 46 17.9 4.20 16.4 4.20 14.1 4.11 autoMR P 1
3 47 21.0 4.91 9.5 3.34 9.2 3.54 autoMR P 1
3 48 17.5 4.36 17.3 4.07 15.4 4.05 autoMR P 1
3 49 24.0 4.95 14.5 3.89 13.7 4.25 autoMR P 1
3 50 16.8 4.34 13.1 3.68 12.8 3.63 autoMR P 1
3 51 26.0 5.51 14.9 3.83 13.6 3.75 autoMR P 1
3 52 21.9 4.85 13.3 3.92 13.2 3.89 autoMR P 1
3 53 30.0 5.62 12.7 4.20 12.5 4.14 autoMR P 1
3 54 22.4 4.82 16.2 4.15 15.5 3.56 autoMR P 1
3 55 15.2 4.19 11.7 4.30 10.9 3.70 autoMR P 1
--- ---
4 1 38.7 5.47 34.7 4.69 30.9 4.33 autoMR P 1
4 2 28.7 4.77 28.1 4.33 24.5 3.81 autoMR P 1
4 3 27.7 4.41 24.5 4.16 23.8 3.95 autoMR P 1
4 4 24.2 3.95 22.7 3.86 21.6 3.77 autoMR P 1
4 5 25.4 4.08 22.3 4.40 20.7 4.20 autoMR P 1
4 6 33.3 4.96 22.0 4.34 21.4 4.12 autoMR P 1
4 7 33.1 5.83 20.8 4.00 20.0 4.25 autoMR P 1
4 8 30.7 4.80 25.3 4.91 23.8 4.81 autoMR P 1
4 9 25.5 4.54 21.7 4.30 17.4 3.56 autoMR P 1
4 10 28.3 5.32 19.1 4.07 17.0 3.78 autoMR P 1
4 11 22.0 4.11 19.1 3.96 17.1 3.29 autoMR P 1
4 12 20.4 3.96 16.9 3.93 16.5 3.68 autoMR P 1
4 13 21.6 4.27 16.2 3.80 16.0 3.71 autoMR P 1
4 14 18.1 3.95 17.9 3.78 16.3 3.73 autoMR P 1
4 15 17.0 4.02 16.7 3.66 16.6 4.31 autoMR P 1
4 16 22.4 4.79 22.0 4.57 20.4 4.06 autoMR P 1
4 17 19.7 3.60 18.3 3.99 17.6 3.83 autoMR P 1
4 18 23.3 4.72 16.9 3.87 13.9 3.57 autoMR P 1
4 19 15.7 4.03 11.9 3.38 10.0 3.24 autoMR P 1
4 20 16.7 3.93 14.3 3.68 12.7 3.70 autoMR P 1
4 21 17.7 3.92 17.5 4.07 15.4 4.01 autoMR P 1
4 22 24.4 4.58 17.4 4.52 16.9 4.26 autoMR P 1
4 23 17.2 3.81 15.6 3.37 13.9 3.96 autoMR P 1
4 24 17.9 4.04 15.8 3.88 15.7 3.71 autoMR P 1
4 25 21.1 4.12 14.8 3.41 13.5 3.84 autoMR P 1
4 26 28.1 5.07 22.0 4.39 14.1 4.19 autoMR P 1
4 27 26.2 4.73 23.9 4.94 15.0 3.81 autoMR P 1
4 28 19.3 4.32 16.6 3.90 16.0 3.79 autoMR P 1
4 29 14.5 3.83 12.9 3.70 12.7 3.57 autoMR P 1
4 30 23.7 5.23 13.3 3.95 12.9 4.19 autoMR P 1
4 31 16.5 4.15 14.5 4.35 13.4 3.99 autoMR P 1
4 32 13.7 4.26 9.3 4.09 8.3 3.22 autoMR P 1
4 33 14.3 3.92 14.2 3.94 12.4 3.80 autoMR P 1
4 34 18.3 4.46 13.6 4.13 13.3 3.84 autoMR P 1
4 35 11.7 3.84 11.3 3.57 9.4 3.64 autoMR P 1
4 36 15.5 3.93 14.6 4.05 12.8 4.35 autoMR P 1
4 37 19.9 4.84 13.5 4.01 13.3 3.93 autoMR P 1
--- ---
5 1 25.4 4.01 25.3 3.69 25.2 4.33 autoMR P 1
5 2 26.0 3.92 25.8 3.92 24.3 4.05 autoMR P 1
5 3 28.6 4.38 27.4 4.68 22.9 3.67 autoMR P 1
5 4 25.6 4.01 25.2 4.19 24.0 3.72 autoMR P 1
5 5 29.2 4.46 17.6 3.53 16.8 3.19 autoMR P 1
5 6 24.1 4.24 20.9 4.09 18.9 3.63 autoMR P 1
5 7 22.7 4.14 22.5 4.01 21.5 4.13 autoMR P 1
5 8 26.3 4.63 21.1 3.90 19.9 4.08 autoMR P 1
5 9 24.2 4.36 23.7 4.36 21.5 4.36 autoMR P 1
5 10 20.8 3.99 18.3 3.57 18.0 3.98 autoMR P 1
5 11 22.4 4.23 19.0 3.44 18.9 3.79 autoMR P 1
5 12 25.8 4.43 19.0 3.65 18.7 3.70 autoMR P 1
5 13 31.7 5.27 20.7 4.23 18.7 3.99 autoMR P 1
5 14 21.9 4.33 20.7 3.82 17.4 3.73 autoMR P 1
5 15 27.7 4.46 18.4 4.07 18.1 3.58 autoMR P 1
5 16 17.6 3.60 17.5 3.61 17.3 4.10 autoMR P 1
5 17 22.0 4.15 21.5 4.60 18.8 3.74 autoMR P 1
5 18 19.3 3.75 15.9 3.98 15.8 3.45 autoMR P 1
5 19 20.4 3.77 18.7 4.10 18.6 4.07 autoMR P 1
5 20 16.2 3.62 15.9 3.84 13.9 3.49 autoMR P 1
5 21 18.7 4.17 18.6 3.94 15.1 3.71 autoMR P 1
5 22 20.5 4.86 16.7 4.12 13.0 3.87 autoMR P 1
5 23 21.4 4.25 20.9 4.67 20.0 4.25 autoMR P 1
5 24 25.9 4.95 16.3 4.23 14.2 3.94 autoMR P 1
5 25 24.2 4.61 21.5 4.45 15.9 3.97 autoMR P 1
5 26 18.3 4.17 16.2 3.89 12.4 3.58 autoMR P 1
5 27 17.0 4.05 16.4 4.10 14.5 3.80 autoMR P 1
5 28 22.1 4.42 21.7 4.68 19.2 4.39 autoMR P 1
5 29 19.9 3.91 17.0 4.68 14.6 3.65 autoMR P 1
5 30 16.0 4.23 13.5 3.34 13.0 3.86 autoMR P 1
5 31 20.1 4.49 17.9 4.55 16.5 4.29 autoMR P 1
5 32 15.1 4.03 13.5 4.04 13.3 3.90 autoMR P 1
5 33 19.8 4.79 16.1 4.58 13.0 3.97 autoMR P 1
5 34 23.0 4.60 19.9 4.94 10.8 3.69 autoMR P 1
5 35 23.5 4.55 17.8 4.06 16.8 3.78 autoMR P 1
5 36 12.6 3.63 11.6 3.71 11.3 3.28 autoMR P 1
5 37 13.0 4.05 12.7 3.97 9.9 3.35 autoMR P 1
5 38 16.9 3.99 14.3 3.88 13.5 3.84 autoMR P 1
5 39 17.5 4.31 14.5 3.82 13.5 3.59 autoMR P 1
5 40 18.6 4.50 15.4 4.03 13.0 4.08 autoMR P 1
5 41 17.7 4.30 16.2 3.77 12.1 3.98 autoMR P 1
5 42 16.8 4.14 15.5 4.01 14.4 4.09 autoMR P 1
5 43 14.9 4.40 14.2 4.12 9.9 4.01 autoMR P 1
5 44 11.2 3.91 9.8 3.94 9.0 4.00 autoMR P 1
5 45 19.4 4.41 12.8 3.76 11.4 3.75 autoMR P 1
5 46 17.1 4.29 16.3 3.98 11.9 4.03 autoMR P 1
--- ---
6 1 24.2 4.38 23.4 4.23 20.6 4.11 autoMR P 1
6 2 29.0 5.10 20.3 4.72 17.9 4.63 autoMR P 1
6 3 20.0 3.84 18.5 4.12 18.3 4.16 autoMR P 1
6 4 23.7 4.11 22.5 4.07 21.8 4.10 autoMR P 1
6 5 31.8 4.92 24.8 4.42 24.3 4.64 autoMR P 1
6 6 26.8 4.59 16.7 3.78 16.1 3.72 autoMR P 1
6 7 20.2 4.28 17.6 3.77 17.5 4.14 autoMR P 1
6 8 23.6 3.87 22.0 3.86 20.2 4.10 autoMR P 1
6 9 22.4 4.30 20.7 4.61 19.2 4.08 autoMR P 1
6 10 24.7 4.27 21.9 4.39 20.0 4.18 autoMR P 1
6 11 19.2 4.32 18.3 3.92 14.2 4.04 autoMR P 1
6 12 18.8 4.09 14.8 3.69 13.2 4.33 autoMR P 1
6 13 19.8 4.48 15.7 3.48 15.2 4.21 autoMR P 1
6 14 21.4 4.19 20.0 4.15 18.8 4.25 autoMR P 1
6 15 22.4 4.39 21.6 4.48 18.1 4.10 autoMR P 1
6 16 26.9 4.85 16.8 4.51 15.5 4.22 autoMR P 1
6 17 9.8 3.70 9.7 3.56 8.1 3.42 autoMR P 1
6 18 17.6 4.14 15.6 4.04 15.6 4.62 autoMR P 1
6 19 22.4 4.26 21.4 5.04 17.4 4.04 autoMR P 1
6 20 23.2 5.09 19.9 4.27 18.6 4.39 autoMR P 1
6 21 23.8 4.97 17.9 4.46 16.1 4.13 autoMR P 1
6 22 22.3 4.48 20.7 4.78 16.7 4.04 autoMR P 1
6 23 17.0 3.68 16.8 4.31 15.9 4.09 autoMR P 1
6 24 14.5 3.88 14.4 4.25 12.4 3.98 autoMR P 1
6 25 17.5 4.10 15.7 4.14 14.2 3.78 autoMR P 1
6 26 18.7 4.43 14.5 3.76 13.5 3.64 autoMR P 1
6 27 22.5 4.49 14.3 3.63 14.1 3.85 autoMR P 1
6 28 19.3 4.17 16.1 3.92 13.9 3.55 autoMR P 1
6 29 17.4 3.93 16.0 4.28 14.9 4.09 autoMR P 1
6 30 11.6 3.68 10.1 3.75 9.6 3.37 autoMR P 1
6 31 17.1 4.38 16.2 4.25 11.1 4.29 autoMR P 1
6 32 17.3 4.16 14.3 4.13 13.2 3.87 autoMR P 1
6 33 15.9 3.89 11.3 3.64 11.2 3.47 autoMR P 1
6 34 22.9 4.52 17.3 4.06 11.5 4.13 autoMR P 1
6 35 17.8 4.12 15.9 4.14 13.0 3.92 autoMR P 1
6 36 17.8 4.47 15.6 3.82 15.5 4.12 autoMR P 1
6 37 16.8 4.07 11.9 3.96 8.3 3.45 autoMR P 1
6 38 12.6 3.91 10.2 3.69 10.1 3.76 autoMR P 1
6 39 16.3 3.95 14.1 3.76 12.9 3.78 autoMR P 1
6 40 14.9 4.53 13.5 4.09 11.2 3.59 autoMR P 1
6 41 14.9 3.93 13.2 3.97 13.0 4.08 autoMR P 1
6 42 15.9 4.44 15.9 4.36 13.4 3.58 autoMR P 1
6 43 17.5 4.13 12.4 3.90 12.1 4.12 autoMR P 1
6 44 15.3 4.15 13.8 3.73 12.9 4.00 autoMR P 1
6 45 20.1 4.63 16.0 4.63 10.1 3.80 autoMR P 1
6 46 15.7 4.35 12.4 3.84 11.1 3.52 autoMR P 1
6 47 13.6 4.02 11.8 3.76 11.2 4.34 autoMR P 1
6 48 13.6 3.82 11.6 3.69 9.7 4.19 autoMR P 1
6 49 21.6 4.66 17.3 4.31 14.1 4.36 autoMR P 1
6 50 13.2 4.10 13.0 4.94 10.0 3.90 autoMR P 1
6 51 15.6 4.47 13.2 4.03 12.4 3.53 autoMR P 1
--- ---
7 1 35.8 5.10 29.5 4.53 28.7 4.44 autoMR P 1
7 2 33.0 5.06 19.4 3.73 19.2 3.47 autoMR P 1
7 3 25.6 4.85 23.6 4.20 22.2 4.31 autoMR P 1
7 4 26.5 4.31 26.3 4.54 22.9 3.87 autoMR P 1
7 5 22.3 3.78 21.5 4.16 19.7 4.10 autoMR P 1
7 6 23.2 4.52 17.6 3.93 16.3 3.87 autoMR P 1
7 7 22.1 4.16 21.4 3.98 20.2 4.05 autoMR P 1
7 8 24.5 4.20 20.8 3.85 20.5 4.05 autoMR P 1
7 9 23.3 4.55 21.9 4.22 16.5 4.05 autoMR P 1
7 10 20.3 4.01 18.6 3.64 18.1 4.18 autoMR P 1
7 11 21.5 5.37 18.6 4.42 16.1 3.74 autoMR P 1
7 12 23.3 4.37 16.6 3.82 15.5 3.77 autoMR P 1
7 13 19.8 4.18 19.1 4.72 15.5 3.81 autoMR P 1
7 14 21.5 4.32 18.5 4.47 17.9 3.92 autoMR P 1
7 15 18.3 3.91 16.8 4.31 13.0 3.78 autoMR P 1
7 16 16.7 4.16 16.5 3.95 12.9 3.92 autoMR P 1
7 17 20.0 4.07 16.4 4.31 14.1 3.96 autoMR P 1
7 18 20.6 4.41 13.4 3.75 13.4 3.56 autoMR P 1
7 19 15.3 4.29 10.4 3.34 9.0 3.69 autoMR P 1
7 20 18.8 4.34 11.3 3.57 10.9 3.50 autoMR P 1
7 21 20.3 4.57 16.2 4.00 10.3 3.57 autoMR P 1
7 22 26.3 4.83 16.7 4.17 15.4 3.76 autoMR P 1
7 23 17.9 4.25 17.0 4.58 16.9 4.04 autoMR P 1
7 24 17.5 4.27 15.9 3.82 14.4 3.81 autoMR P 1
7 25 13.3 3.79 13.0 4.23 12.7 3.91 autoMR P 1
7 26 22.6 4.66 14.9 4.04 10.2 3.63 autoMR P 1
7 27 16.1 4.00 14.4 4.30 13.6 4.11 autoMR P 1
7 28 19.5 4.66 14.7 3.87 11.8 4.07 autoMR P 1
7 29 20.4 4.31 16.9 4.21 15.7 3.92 autoMR P 1
7 30 12.9 3.69 12.7 3.83 12.1 3.79 autoMR P 1
7 31 20.5 4.89 19.1 4.53 10.3 3.79 autoMR P 1
7 32 28.6 5.40 21.3 4.51 11.8 3.79 autoMR P 1
7 33 13.5 4.02 10.4 3.31 9.3 3.87 autoMR P 1
7 34 19.0 4.87 13.4 4.31 10.5 3.80 autoMR P 1
7 35 13.1 4.06 13.1 3.80 12.4 3.80 autoMR P 1
7 36 11.8 3.99 10.6 4.00 8.3 3.84 autoMR P 1
7 37 15.4 4.08 12.2 3.64 11.7 3.64 autoMR P 1
7 38 14.0 4.02 13.8 3.40 13.2 3.78 autoMR P 1
7 39 15.5 4.41 10.1 3.64 9.2 4.07 autoMR P 1
7 40 12.0 3.58 10.9 3.57 10.0 3.26 autoMR P 1
7 41 10.4 3.96 9.5 3.56 8.5 3.66 autoMR P 1
7 42 14.4 3.94 13.7 4.10 11.5 3.50 autoMR P 1
7 43 18.0 4.62 16.3 4.29 15.0 4.05 autoMR P 1
--- ---
8 1 36.7 4.73 27.5 4.26 27.1 4.02 autoMR P 1
8 2 27.8 4.50 25.6 4.38 23.3 4.83 autoMR P 1
8 3 28.8 4.85 22.4 4.27 22.2 3.97 autoMR P 1
8 4 26.7 4.32 22.2 3.33 20.9 3.64 autoMR P 1
8 5 29.7 5.05 20.2 3.43 20.2 4.63 autoMR P 1
8 6 23.6 4.16 22.5 4.12 21.0 4.17 autoMR P 1
8 7 27.9 5.07 22.0 4.32 21.8 4.09 autoMR P 1
8 8 33.1 6.02 22.1 4.15 20.7 4.11 autoMR P 1
8 9 20.9 4.20 20.7 3.87 17.1 4.13 autoMR P 1
8 10 20.4 4.29 19.1 3.84 18.9 3.57 autoMR P 1
8 11 20.7 4.43 18.6 3.89 18.4 4.34 autoMR P 1
8 12 30.6 4.91 20.3 4.18 16.5 3.91 autoMR P 1
8 13 19.5 3.95 17.6 4.25 17.4 4.12 autoMR P 1
8 14 29.2 5.02 19.6 4.04 17.9 4.25 autoMR P 1
8 15 21.6 4.25 20.6 4.05 17.2 4.05 autoMR P 1
8 16 18.3 4.00 17.9 4.13 17.7 4.36 autoMR P 1
8 17 20.6 4.18 19.6 4.34 18.9 4.78 autoMR P 1
8 18 22.0 4.54 15.7 4.15 15.2 3.90 autoMR P 1
8 19 19.7 4.47 17.2 3.96 14.6 4.28 autoMR P 1
8 20 20.5 4.56 16.1 4.50 15.7 4.05 autoMR P 1
8 21 20.5 4.44 12.9 4.70 12.5 3.87 autoMR P 1
8 22 18.3 4.48 8.9 3.56 8.6 3.65 autoMR P 1
8 23 18.7 4.49 15.0 4.16 11.2 3.59 autoMR P 1
8 24 16.4 4.29 13.0 3.96 11.8 3.56 autoMR P 1
8 25 23.9 4.90 15.4 4.30 10.6 3.63 autoMR P 1
8 26 16.7 4.22 15.6 4.30 15.2 3.92 autoMR P 1
8 27 14.0 4.17 12.3 3.70 9.9 3.80 autoMR P 1
8 28 15.8 4.76 13.3 3.80 12.7 4.01 autoMR P 1
8 29 15.5 4.37 11.8 4.10 10.2 3.68 autoMR P 1
8 30 17.5 4.24 15.3 4.32 15.0 3.91 autoMR P 1
--- ---
9 1 42.8 5.41 37.7 4.84 28.7 3.87 autoMR P 1
9 2 30.4 4.70 28.7 4.62 28.4 4.18 autoMR P 1
9 3 41.8 6.02 21.8 4.48 18.5 4.14 autoMR P 1
9 4 23.7 4.41 21.7 4.05 17.5 3.72 autoMR P 1
9 5 31.6 5.50 19.9 3.86 19.7 3.93 autoMR P 1
9 6 27.1 4.79 26.3 4.50 21.9 4.36 autoMR P 1
9 7 28.5 5.52 20.8 4.10 15.3 4.11 autoMR P 1
9 8 13.1 3.47 13.0 3.66 9.9 2.99 autoMR P 1
9 9 15.6 3.66 13.5 3.79 11.0 3.37 autoMR P 1
9 10 27.0 5.03 21.0 4.16 16.5 3.93 autoMR P 1
9 11 23.1 4.57 14.4 4.22 12.8 3.44 autoMR P 1
9 12 20.3 4.64 18.9 4.54 9.8 3.73 autoMR P 1
9 13 27.5 5.15 25.1 4.99 21.1 4.39 autoMR P 1
9 14 20.3 4.71 17.8 4.37 16.2 3.58 autoMR P 1
9 15 10.0 3.53 9.7 3.42 9.6 3.63 autoMR P 1
9 16 14.6 4.16 14.5 3.89 13.8 3.84 autoMR P 1
9 17 14.2 3.98 10.7 3.50 10.5 3.41 autoMR P 1
9 18 10.4 3.77 9.2 3.42 8.7 3.38 autoMR P 1
9 19 13.3 4.10 11.5 4.13 11.1 3.99 autoMR P 1
9 20 15.1 4.09 14.1 3.98 11.7 3.80 autoMR P 1
9 21 17.4 4.79 16.1 4.48 9.0 3.70 autoMR P 1
9 22 21.3 5.12 19.5 4.69 12.7 4.11 autoMR P 1
9 23 15.8 4.03 13.5 4.28 9.1 3.53 autoMR P 1
9 24 14.9 4.45 13.8 3.72 12.2 3.80 autoMR P 1
9 25 17.8 4.43 16.4 4.26 13.7 3.97 autoMR P 1
9 26 24.5 5.11 12.1 3.86 11.3 3.91 autoMR P 1
9 27 18.7 4.52 11.2 3.65 10.9 4.00 autoMR P 1
--- ---
10 1 26.3 4.41 25.1 4.06 24.4 4.13 autoMR P 1
10 2 31.6 4.52 25.1 4.43 24.8 4.10 autoMR P 1
10 3 35.6 5.29 28.8 4.88 19.2 3.65 autoMR P 1
10 4 22.2 4.28 16.7 4.12 13.4 3.55 autoMR P 1
10 5 24.8 4.86 23.3 4.24 21.3 4.40 autoMR P 1
10 6 36.5 5.75 27.2 4.90 22.4 4.08 autoMR P 1
10 7 35.7 5.58 26.7 4.85 23.1 4.52 autoMR P 1
10 8 28.9 4.92 23.4 4.67 20.3 3.74 autoMR P 1
10 9 27.8 4.67 19.6 4.05 18.1 3.75 autoMR P 1
10 10 29.6 4.88 18.1 3.87 16.8 3.74 autoMR P 1
10 11 31.4 5.14 23.9 4.67 15.4 3.92 autoMR P 1
10 12 23.3 4.69 20.1 4.86 15.7 3.89 autoMR P 1
10 13 24.2 4.53 21.6 4.52 13.6 3.85 autoMR P 1
10 14 20.7 4.88 16.3 4.18 13.5 3.56 autoMR P 1
10 15 30.1 5.17 25.7 4.58 11.3 3.84 autoMR P 1
10 16 22.1 4.60 19.6 3.91 17.1 3.75 autoMR P 1
10 17 24.9 4.70 16.5 4.09 15.3 3.71 autoMR P 1
10 18 18.0 4.24 16.5 4.19 15.8 4.20 autoMR P 1
10 19 23.9 4.73 21.3 4.25 17.7 4.39 autoMR P 1
10 20 20.3 3.97 16.0 4.15 15.1 3.68 autoMR P 1
10 21 21.0 4.35 12.1 3.73 12.0 3.81 autoMR P 1
10 22 26.2 4.97 18.2 4.32 16.3 4.28 autoMR P 1
10 23 15.9 4.13 12.7 3.72 12.3 3.80 autoMR P 1
10 24 23.5 4.72 17.7 4.04 16.5 3.94 autoMR P 1
10 25 22.5 4.49 21.0 4.43 12.6 3.80 autoMR P 1
10 26 18.5 4.24 13.3 3.72 12.8 3.66 autoMR P 1
10 27 14.4 3.84 13.3 3.46 12.3 3.56 autoMR P 1
10 28 23.4 4.79 17.3 4.43 15.6 4.10 autoMR P 1
10 29 17.3 3.97 14.6 3.77 13.6 3.97 autoMR P 1
10 30 23.4 5.01 18.7 4.90 11.2 3.89 autoMR P 1
10 31 12.9 4.02 11.7 3.59 11.7 4.11 autoMR P 1
10 32 25.5 5.37 19.9 4.49 18.3 4.70 autoMR P 1
10 33 16.2 4.19 13.6 4.03 13.3 3.83 autoMR P 1
10 34 17.4 4.44 16.1 4.29 10.2 4.00 autoMR P 1
10 35 12.2 4.23 11.7 4.22 10.3 3.62 autoMR P 1
10 36 13.3 3.92 11.1 3.74 10.9 3.71 autoMR P 1
10 37 15.4 4.87 13.4 4.13 11.7 3.86 autoMR P 1
10 38 23.4 5.27 14.2 4.31 14.0 4.13 autoMR P 1
--- ---
11 1 28.8 4.99 22.8 4.37 21.7 3.95 autoMR P 1
11 2 21.5 3.95 20.1 4.17 19.2 3.59 autoMR P 1
11 3 20.0 4.42 16.9 3.90 16.1 4.21 autoMR P 1
11 4 20.5 4.99 17.6 4.43 13.9 4.22 autoMR P 1
11 5 15.9 4.00 13.4 4.49 12.0 3.75 autoMR P 1
11 6 20.8 4.48 20.5 4.22 15.7 4.00 autoMR P 1
11 7 13.4 4.19 10.4 3.38 10.0 3.49 autoMR P 1
11 8 20.9 4.89 19.0 4.66 12.3 4.00 autoMR P 1
11 9 18.2 4.15 16.2 4.09 15.4 4.40 autoMR P 1
11 10 14.4 3.87 13.3 3.67 13.1 3.81 autoMR P 1
11 11 30.0 5.16 24.5 4.93 13.7 4.24 autoMR P 1
11 12 11.4 3.68 10.6 4.59 9.4 4.02 autoMR P 1
11 13 22.3 4.65 19.2 4.02 19.0 4.45 autoMR P 1
11 14 13.5 3.97 12.2 3.75 10.8 3.46 autoMR P 1
11 15 20.6 4.42 11.2 4.03 9.4 3.69 autoMR P 1
11 16 23.5 5.02 22.2 5.05 21.2 4.72 autoMR P 1
11 17 13.3 4.06 12.7 3.65 12.1 3.86 autoMR P 1
11 18 17.9 4.48 14.8 4.09 12.9 4.10 autoMR P 1
11 19 18.5 4.31 14.3 4.13 14.0 4.59 autoMR P 1
11 20 23.2 4.63 12.0 4.08 10.6 3.58 autoMR P 1
11 21 19.0 4.57 15.3 4.17 14.3 3.78 autoMR P 1
11 22 16.8 4.25 14.3 4.12 13.4 3.73 autoMR P 1
11 23 12.8 4.18 10.4 4.00 10.0 3.79 autoMR P 1
11 24 17.2 4.56 13.3 3.90 10.4 3.57 autoMR P 1
11 25 20.5 4.78 18.1 4.21 17.6 4.26 autoMR P 1
11 26 19.4 4.76 17.1 4.35 12.3 3.95 autoMR P 1
11 27 19.7 4.55 13.3 3.57 11.2 3.63 autoMR P 1
11 28 8.1 3.54 7.8 3.46 7.4 3.38 autoMR P 1
11 29 14.1 4.27 11.7 3.92 9.3 4.01 autoMR P 1
11 30 10.9 4.03 10.6 3.88 10.5 3.51 autoMR P 1
11 31 10.5 3.99 9.2 3.86 7.7 3.42 autoMR P 1
--- ---
12 1 32.3 4.58 27.7 3.87 25.2 4.17 autoMR P 1
12 2 22.9 4.54 21.6 4.10 19.5 3.97 autoMR P 1
12 3 20.8 4.14 20.0 4.23 18.4 3.85 autoMR P 1
12 4 26.2 4.25 24.7 3.88 22.9 4.10 autoMR P 1
12 5 32.9 4.97 24.0 4.25 23.9 4.58 autoMR P 1
12 6 25.7 5.07 17.4 4.23 17.3 3.69 autoMR P 1
12 7 27.3 4.80 24.2 4.19 19.6 4.16 autoMR P 1
12 8 22.1 4.71 19.9 4.37 18.9 4.28 autoMR P 1
12 9 20.0 4.10 16.9 3.86 16.9 3.66 autoMR P 1
12 10 19.1 4.20 14.5 3.43 14.4 3.82 autoMR P 1
12 11 30.9 5.38 21.3 4.28 18.6 4.11 autoMR P 1
12 12 27.4 4.87 27.2 4.88 23.0 4.34 autoMR P 1
12 13 14.9 4.25 12.7 3.55 12.2 3.81 autoMR P 1
12 14 18.9 4.43 18.6 4.31 15.3 4.12 autoMR P 1
12 15 24.4 4.93 22.8 4.61 22.2 4.78 autoMR P 1
12 16 14.1 3.89 13.3 4.09 11.8 4.07 autoMR P 1
12 17 26.7 5.30 16.1 4.05 15.6 4.01 autoMR P 1
12 18 11.7 3.82 11.4 3.80 10.3 3.62 autoMR P 1
12 19 17.9 4.13 8.4 3.53 6.8 3.04 autoMR P 1
12 20 24.9 5.49 15.9 4.06 15.8 3.87 autoMR P 1
12 21 13.9 4.32 13.1 4.09 10.7 4.28 autoMR P 1
12 22 11.9 3.87 11.5 3.95 8.9 4.14 autoMR P 1
12 23 14.7 4.80 12.6 3.74 10.3 3.95 autoMR P 1
12 24 18.2 4.34 15.3 4.24 13.4 4.11 autoMR P 1
12 25 15.9 4.05 13.3 4.31 13.3 4.24 autoMR P 1
12 26 25.7 4.87 20.3 4.68 13.2 3.89 autoMR P 1
12 27 17.7 4.35 15.1 4.14 11.6 3.65 autoMR P 1
12 28 15.7 4.10 12.5 4.23 10.4 3.88 autoMR P 1
12 29 18.5 4.58 17.6 4.44 17.6 4.31 autoMR P 1
12 30 14.4 4.22 11.5 3.83 11.1 3.87 autoMR P 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = 44.3682
Top TFZ = 6.3804
Mean TF = -25.6151
Percent used for purge = 75%
Cutoff for acceptance = 26.9
TFZ used for final selection = 8
Number of solutions stored before final selection = 14327
Number of solutions stored (deleted) after final selection = 190 (14137)
$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 44.37 6.38
2 42.80 5.41
3 42.18 5.49
4 41.76 6.02
5 41.25 5.54
6 40.94 5.43
7 40.11 5.29
8 38.70 5.43
9 38.68 5.47
10 38.59 5.09
11 38.40 5.63
12 38.01 5.92
13 37.72 4.84
14 37.07 5.57
15 37.05 5.36
16 36.92 5.45
17 36.79 5.34
18 36.65 4.73
19 36.52 5.27
20 36.48 5.75
21 36.10 5.48
22 36.05 4.50
23 35.77 5.10
24 35.66 5.58
25 35.63 5.29
26 35.60 4.83
27 35.59 6.13
28 35.54 5.27
29 35.49 6.00
30 35.38 5.15
31 34.71 4.69
32 34.36 4.64
33 34.16 4.98
34 34.08 4.71
35 33.90 4.01
36 33.60 5.08
37 33.32 4.96
38 33.17 5.24
39 33.11 5.83
40 33.08 6.02
41 33.00 4.79
42 32.95 5.06
43 32.86 4.97
44 32.86 4.73
45 32.63 4.85
46 32.58 4.59
47 32.52 5.29
48 32.48 4.69
49 32.46 4.71
50 32.35 4.58
51 32.32 4.28
52 32.24 4.77
53 32.14 4.54
54 32.13 4.52
55 32.07 4.43
56 32.06 4.73
57 31.96 4.56
58 31.91 4.45
59 31.85 4.92
60 31.74 4.72
61 31.72 4.38
62 31.68 4.46
63 31.66 4.36
64 31.66 5.27
65 31.60 5.50
66 31.57 4.52
67 31.49 4.91
68 31.49 4.70
69 31.45 5.14
70 31.38 5.19
71 31.02 4.71
72 30.98 4.46
73 30.93 3.79
74 30.87 5.38
75 30.85 4.33
76 30.76 4.31
77 30.74 4.55
78 30.69 4.80
79 30.65 4.48
80 30.61 4.91
81 30.43 5.00
82 30.41 4.70
83 30.38 4.95
84 30.31 3.67
85 30.23 4.58
86 30.15 4.03
87 30.14 5.39
88 30.14 4.49
89 30.10 5.17
90 30.07 4.88
91 30.03 5.62
92 29.99 5.16
93 29.79 4.83
94 29.72 5.05
95 29.64 4.88
96 29.50 4.65
97 29.50 3.65
98 29.48 4.53
99 29.47 4.32
100 29.38 4.57
101 29.35 4.09
102 29.33 4.50
103 29.27 4.17
104 29.20 4.46
105 29.19 5.02
106 29.04 5.10
107 29.01 4.09
108 28.97 5.02
109 28.95 4.70
110 28.93 4.92
111 28.86 4.75
112 28.85 4.88
113 28.80 4.85
114 28.79 4.99
115 28.75 4.44
116 28.73 4.98
117 28.73 4.62
118 28.72 3.87
119 28.71 4.04
120 28.69 4.77
121 28.66 4.85
122 28.64 4.38
123 28.63 5.40
124 28.63 4.44
125 28.57 3.98
126 28.54 5.52
127 28.51 4.32
128 28.49 4.20
129 28.44 4.18
130 28.34 5.54
131 28.33 4.81
132 28.32 5.32
133 28.31 4.42
134 28.31 3.84
135 28.29 4.30
136 28.27 3.96
137 28.21 5.04
138 28.15 3.88
139 28.15 4.33
140 28.14 4.66
141 28.11 5.07
142 28.10 4.44
143 28.06 4.45
144 28.06 4.21
145 28.03 3.89
146 27.98 3.75
147 27.90 5.07
148 27.89 4.29
149 27.88 4.63
150 27.88 4.87
151 27.82 4.50
152 27.77 4.67
153 27.75 4.78
154 27.75 4.14
155 27.74 4.46
156 27.72 3.87
157 27.70 4.41
158 27.65 4.16
159 27.60 4.42
160 27.53 4.26
161 27.53 4.10
162 27.51 5.15
163 27.50 4.25
164 27.48 4.20
165 27.45 4.12
166 27.43 3.94
167 27.43 4.68
168 27.41 4.08
169 27.40 4.23
170 27.36 4.87
171 27.30 5.22
172 27.29 4.36
173 27.28 3.72
174 27.28 4.80
175 27.19 4.88
176 27.18 4.90
177 27.17 4.92
178 27.16 3.61
179 27.16 4.57
180 27.15 4.79
181 27.13 4.87
182 27.11 3.87
183 27.09 4.62
184 27.07 3.92
185 27.05 4.02
186 27.03 4.24
187 27.03 5.03
188 27.01 5.27
189 26.94 4.85
190 26.87 4.92
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 42 mins 11.49 secs ( 2531.49 secs)
Finished: Sun Aug 25 22:00:57 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 = 152
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
(0.1)
Trace length = 8
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 190 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=26 RFZ=3.9 TFZ=6.4
2 2 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=5.4
3 3 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.5
4 4 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.1 TFZ=6.0
5 5 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.5
6 6 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=5.4
7 7 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.3
8 8 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=5.4
9 9 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=5.5
10 10 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.1
11 11 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.1 TFZ=5.6
12 12 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.2 TFZ=5.9
13 13 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=4.8
14 14 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.6
15 15 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.4
16 16 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=5.5
17 17 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=5.3
18 18 0 YES P 1 ... PAK=0 LLG=16 RFZ=5.5 TFZ=4.7
19 19 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.3
20 20 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=5.7
21 21 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.5
22 22 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.5
23 23 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=5.1
24 24 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=5.6
25 25 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=5.3
26 26 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.8
27 27 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.2 TFZ=6.1
28 28 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.3
29 29 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.5 TFZ=6.0
30 30 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=5.1
31 31 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.7
32 32 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.6
33 33 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.3 TFZ=5.0
34 34 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.7
35 35 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.0
36 36 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.5 TFZ=5.1
37 37 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.6 TFZ=5.0
38 38 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.0 TFZ=5.2
39 39 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.5 TFZ=5.8
40 40 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.4 TFZ=6.0
41 41 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.7 TFZ=4.8
42 42 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.8 TFZ=5.1
43 43 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=5.0
44 44 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=4.7
45 45 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.3 TFZ=4.8
46 46 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=4.6
47 47 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=5.3
48 48 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.7
49 49 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=4.7
50 50 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.5 TFZ=4.6
51 51 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.3
52 52 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.4 TFZ=4.8
53 53 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
54 54 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
55 55 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.4
56 56 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.7
57 57 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.3 TFZ=4.6
58 58 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.5
59 59 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.4 TFZ=4.9
60 60 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.0 TFZ=4.7
61 61 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.4
62 62 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.5
63 63 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.4
64 64 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.4 TFZ=5.3
65 65 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=5.5
66 66 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.2 TFZ=4.5
67 67 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.9 TFZ=4.9
68 68 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.7
69 69 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.2 TFZ=5.1
70 70 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=5.2
71 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=4.7
72 71 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.3 TFZ=4.5
73 72 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=3.8
74 73 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.3 TFZ=5.4
75 >1 NO P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.3
76 74 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=4.3
77 75 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.5
78 >1 NO P 1 ... PAK=0 LLG=17 RFZ=4.4 TFZ=4.8
79 76 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.5
80 77 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.2 TFZ=4.9
81 78 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=5.0
82 79 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.7
83 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.3 TFZ=5.0
84 80 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=3.7
85 81 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.6
86 82 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.0
87 83 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.3 TFZ=5.4
88 84 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.5
89 85 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.2 TFZ=5.2
90 86 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.1 TFZ=4.9
91 87 0 YES P 1 ... PAK=0 LLG=19 RFZ=3.1 TFZ=5.6
92 88 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.1 TFZ=5.2
93 89 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=4.8
94 90 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.7 TFZ=5.1
95 91 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.4 TFZ=4.9
96 92 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.6
97 93 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=3.6
98 94 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=4.5
99 95 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=4.3
100 96 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.3 TFZ=4.6
101 97 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.0 TFZ=4.1
102 98 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.5
103 99 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.8 TFZ=4.2
104 100 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.6 TFZ=4.5
105 101 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.1 TFZ=5.0
106 102 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.5 TFZ=5.1
107 103 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.4 TFZ=4.1
108 104 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.4 TFZ=5.0
109 105 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.7
110 106 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=4.9
111 107 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.7 TFZ=4.7
112 108 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.7 TFZ=4.9
113 >1 NO P 1 ... PAK=0 LLG=16 RFZ=4.8 TFZ=4.9
114 109 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.0 TFZ=5.0
115 110 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.9 TFZ=4.4
116 >1 NO P 1 ... PAK=0 LLG=26 RFZ=2.8 TFZ=5.0
117 111 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.6
118 112 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.6 TFZ=3.9
119 113 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.0
120 >1 NO P 1 ... PAK=0 LLG=17 RFZ=5.2 TFZ=4.8
121 114 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.9 TFZ=4.8
122 115 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.9 TFZ=4.4
123 116 0 YES P 1 ... PAK=0 LLG=16 RFZ=3.7 TFZ=5.4
124 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=4.4
125 117 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.0
126 118 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.4 TFZ=5.5
127 >1 NO P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.3
128 119 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.2
129 120 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.4 TFZ=4.2
130 121 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.7 TFZ=5.5
131 122 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.5 TFZ=4.8
132 123 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.2 TFZ=5.3
133 >1 NO P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=4.4
134 124 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=3.8
135 125 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.3
136 126 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.4 TFZ=4.0
137 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.2 TFZ=5.0
138 127 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=3.9
139 128 0 YES P 1 ... PAK=0 LLG=17 RFZ=5.2 TFZ=4.3
140 129 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.1 TFZ=4.7
141 130 0 YES P 1 ... PAK=0 LLG=17 RFZ=3.7 TFZ=5.1
142 131 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.9 TFZ=4.4
143 132 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.8 TFZ=4.5
144 133 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.2
145 134 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=3.9
146 135 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=3.8
147 136 0 YES P 1 ... PAK=0 LLG=16 RFZ=4.6 TFZ=5.1
148 137 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=4.3
149 138 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.2 TFZ=4.6
150 139 0 YES P 1 ... PAK=0 LLG=26 RFZ=2.9 TFZ=4.9
151 140 0 YES P 1 ... PAK=0 LLG=16 RFZ=5.1 TFZ=4.5
152 141 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=4.7
153 142 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=4.8
154 >1 NO P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.1
155 >1 NO P 1 ... PAK=0 LLG=17 RFZ=4.3 TFZ=4.5
156 143 0 YES P 1 ... PAK=0 LLG=14 RFZ=5.5 TFZ=3.9
157 144 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.9 TFZ=4.4
158 145 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=4.2
159 146 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=4.4
160 >1 NO P 1 ... PAK=0 LLG=16 RFZ=5.5 TFZ=4.3
161 147 0 YES P 1 ... PAK=0 LLG=19 RFZ=5.2 TFZ=4.1
162 148 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.1 TFZ=5.1
163 149 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.9 TFZ=4.2
164 150 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.1 TFZ=4.2
165 151 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.1
166 152 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.5 TFZ=3.9
167 153 0 YES P 1 ... PAK=0 LLG=17 RFZ=4.9 TFZ=4.7
168 154 0 YES P 1 ... PAK=0 LLG=19 RFZ=4.9 TFZ=4.1
169 155 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.6 TFZ=4.2
170 156 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.2 TFZ=4.9
171 157 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.4 TFZ=5.2
172 158 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.1 TFZ=4.4
173 159 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.6 TFZ=3.7
174 160 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.5 TFZ=4.8
175 161 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.2 TFZ=4.9
176 162 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=4.9
177 163 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.2 TFZ=4.9
178 164 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.7 TFZ=3.6
179 165 0 YES P 1 ... PAK=0 LLG=22 RFZ=3.8 TFZ=4.6
180 166 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.6 TFZ=4.8
181 167 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.2 TFZ=4.9
182 >1 NO P 1 ... PAK=0 LLG=26 RFZ=3.5 TFZ=3.9
183 168 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.0 TFZ=4.6
184 169 0 YES P 1 ... PAK=0 LLG=22 RFZ=4.9 TFZ=3.9
185 170 0 YES P 1 ... PAK=0 LLG=16 RFZ=5.5 TFZ=4.0
186 171 0 YES P 1 ... PAK=0 LLG=26 RFZ=4.3 TFZ=4.2
187 172 0 YES P 1 ... PAK=0 LLG=14 RFZ=4.3 TFZ=5.0
188 173 0 YES P 1 ... PAK=0 LLG=19 RFZ=3.9 TFZ=5.3
189 174 0 YES P 1 ... PAK=0 LLG=16 RFZ=3.9 TFZ=4.9
190 175 0 YES P 1 ... PAK=0 LLG=26 RFZ=3.4 TFZ=4.9
175 accepted of 190 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 42 mins 15.31 secs ( 2535.31 secs)
Finished: Sun Aug 25 22:00:57 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): 1.55 25.69 (5510)
-------------------
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 (175 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
----------
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 175 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|============| DONE
REFINING SET # 1 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.52 -0.49 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
43.996 45.768 1.772
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 -1.2331 -0.6697 +0.6745 +0.1271 -0.1120 +0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 2 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.12 -0.53 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
42.623 44.320 1.697
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 +0.4826 -1.2130 -1.1875 +0.0768 +0.0365 -0.0160 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 74.9 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 3 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC 0.41 0.52 0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.283 43.502 2.219
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 -2.1385 +1.1915 -0.7382 +0.1540 +0.0660 +0.0522 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
REFINING SET # 4 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.06 -0.52 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
41.716 43.709 1.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5644 -0.6420 -1.0391 +0.1470 -0.0687 -0.0039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 5 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC 0.04 0.52 -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
40.778 45.944 5.166
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4478 +0.8288 -2.6128 -0.2384 -0.0022 -0.0391 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 6 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.12 0.53 -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
40.408 45.782 5.374
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2813 +0.0430 +1.0887 -0.0959 +0.0712 -0.0105 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 7 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.1 124.0 10.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
39.711 45.944 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.6429 -3.7708 +3.7478 -0.0997 +0.0798 -0.2697 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 8 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 42.8 135.3 134.3 FRAC 0.20 0.54 -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
38.941 42.286 3.344
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7682 -1.1463 +2.9550 -0.0012 -0.0436 -0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 9 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.59 0.49 -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
38.614 43.210 4.596
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 +0.2133 -0.9495 -2.7200 -0.2695 +0.1337 -0.0446 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 10 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.2 80.3 186.8 FRAC 0.19 0.53 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
38.380 47.322 8.942
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.7202 -2.1219 +2.2475 +0.0065 +0.0298 +0.0277 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.4 74.8 191.7 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 11 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.34 0.52 -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
38.189 41.998 3.809
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 -1.5281 +1.9369 -1.5053 -0.0646 +0.0175 -0.1292 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 105.7 8.0 FRAC 0.33 0.52 -0.01 BFAC 0.00
REFINING SET # 1 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.52 -0.49 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 43.996
#1 45.655 1.659 1.659
#2 45.749 1.753 0.094
#3 45.756 1.760 0.007
#4 45.762 1.766 0.006
#5 45.764 1.768 0.002
#6 45.767 1.771 0.003
#7 45.767 1.772 0.001
#8 45.768 1.772 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
43.996 45.768 1.772
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 -1.2331 -0.6697 +0.6745 +0.1271 -0.1120 +0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 2 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.12 -0.53 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 42.623
#1 43.823 1.200 1.200
#2 44.241 1.618 0.418
#3 44.318 1.695 0.077
#4 44.320 1.697 0.002
#5 44.320 1.697 0.000
#6 44.320 1.697 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
42.623 44.320 1.697
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 +0.4826 -1.2130 -1.1875 +0.0768 +0.0365 -0.0160 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 74.9 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 3 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC 0.41 0.52 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 41.283
#1 43.216 1.933 1.933
#2 43.420 2.137 0.204
#3 43.483 2.200 0.063
#4 43.499 2.216 0.016
#5 43.502 2.219 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.283 43.502 2.219
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 -2.1385 +1.1915 -0.7382 +0.1540 +0.0660 +0.0522 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
REFINING SET # 4 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.06 -0.52 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 41.716
#1 43.609 1.893 1.893
#2 43.624 1.908 0.015
#3 43.697 1.981 0.073
#4 43.702 1.986 0.005
#5 43.704 1.988 0.002
#6 43.706 1.990 0.002
#7 43.709 1.993 0.003
#8 43.709 1.993 0.000
#9 43.709 1.993 0.000
#10 43.709 1.993 0.000
#11 43.709 1.993 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
41.716 43.709 1.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5644 -0.6420 -1.0391 +0.1470 -0.0687 -0.0039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 5 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 40.778
#1 44.189 3.411 3.411
#2 45.619 4.841 1.430
#3 45.849 5.071 0.230
#4 45.904 5.126 0.055
#5 45.921 5.143 0.017
#6 45.931 5.153 0.010
#7 45.939 5.161 0.008
#8 45.940 5.162 0.001
#9 45.941 5.163 0.001
#10 45.941 5.163 0.000
#11 45.942 5.164 0.000
#12 45.942 5.164 0.000
#13 45.944 5.166 0.002
#14 45.944 5.166 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
40.778 45.944 5.166
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4478 +0.8288 -2.6128 -0.2384 -0.0022 -0.0391 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 6 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.12 0.53 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 40.408
#1 45.340 4.932 4.932
#2 45.706 5.298 0.367
#3 45.708 5.300 0.002
#4 45.772 5.364 0.064
#5 45.779 5.371 0.007
#6 45.780 5.372 0.001
#7 45.780 5.372 0.000
#8 45.782 5.374 0.002
#9 45.782 5.374 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
40.408 45.782 5.374
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2813 +0.0430 +1.0887 -0.0959 +0.0712 -0.0105 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 7 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.1 124.0 10.3 FRAC 0.04 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 39.711
#1 42.617 2.907 2.907
#2 43.387 3.677 0.770
#3 45.296 5.586 1.909
#4 45.679 5.968 0.383
#5 45.736 6.025 0.057
#6 45.881 6.171 0.145
#7 45.898 6.187 0.016
#8 45.930 6.219 0.032
#9 45.940 6.230 0.011
#10 45.944 6.233 0.003
#11 45.944 6.233 0.000
#12 45.944 6.233 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
39.711 45.944 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.6429 -3.7708 +3.7478 -0.0997 +0.0798 -0.2697 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 8 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 42.8 135.3 134.3 FRAC 0.20 0.54 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.941
#1 41.646 2.704 2.704
#2 42.026 3.084 0.380
#3 42.180 3.239 0.154
#4 42.226 3.285 0.047
#5 42.255 3.314 0.029
#6 42.269 3.328 0.014
#7 42.275 3.334 0.006
#8 42.278 3.337 0.003
#9 42.280 3.339 0.001
#10 42.285 3.344 0.005
#11 42.285 3.344 0.000
#12 42.285 3.344 0.000
#13 42.286 3.344 0.000
#14 42.286 3.344 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.941 42.286 3.344
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7682 -1.1463 +2.9550 -0.0012 -0.0436 -0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 9 OF 175
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.59 0.49 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.614
#1 42.486 3.872 3.872
#2 42.967 4.354 0.481
#3 43.186 4.572 0.218
#4 43.190 4.576 0.004
#5 43.205 4.591 0.015
#6 43.207 4.593 0.002
#7 43.209 4.595 0.002
#8 43.209 4.595 0.000
#9 43.210 4.596 0.000
#10 43.210 4.596 0.000
#11 43.210 4.596 0.000
#12 43.210 4.596 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.614 43.210 4.596
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 +0.2133 -0.9495 -2.7200 -0.2695 +0.1337 -0.0446 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 10 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.2 80.3 186.8 FRAC 0.19 0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.380
#1 46.454 8.074 8.074
#2 46.884 8.504 0.430
#3 46.918 8.538 0.034
#4 47.230 8.851 0.313
#5 47.278 8.898 0.047
#6 47.288 8.908 0.010
#7 47.300 8.920 0.013
#8 47.316 8.936 0.016
#9 47.321 8.941 0.005
#10 47.321 8.941 0.000
#11 47.322 8.942 0.001
#12 47.322 8.942 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.380 47.322 8.942
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.7202 -2.1219 +2.2475 +0.0065 +0.0298 +0.0277 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.4 74.8 191.7 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 11 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.34 0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 38.189
#1 41.597 3.408 3.408
#2 41.965 3.776 0.368
#3 41.982 3.793 0.017
#4 41.988 3.799 0.007
#5 41.988 3.799 0.000
#6 41.991 3.802 0.003
#7 41.997 3.808 0.006
#8 41.997 3.808 0.000
#9 41.997 3.808 0.000
#10 41.997 3.809 0.000
#11 41.998 3.809 0.000
#12 41.998 3.809 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.189 41.998 3.809
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 -1.5281 +1.9369 -1.5053 -0.0646 +0.0175 -0.1292 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 105.7 8.0 FRAC 0.33 0.52 -0.01 BFAC 0.00
REFINING SET # 12 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.07 0.52 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
38.159 44.319 6.160
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 +0.5149 +0.4594 +3.6368 -0.3038 +0.1288 -0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.4 41.2 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 13 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 -0.02 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.815 39.968 2.153
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3397 -0.0479 -1.4292 +0.2357 +0.0714 -0.0068 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.3 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 14 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.59 -0.47 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
37.062 41.074 4.013
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7528 +3.2695 -2.1866 +0.1667 -0.0473 -0.1420 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.4 60.5 195.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 15 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.59 -0.48 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
36.637 43.495 6.858
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4592 -6.0889 -0.5686 -0.0036 -0.0591 +0.1533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.8 49.7 216.0 FRAC -0.58 -0.47 0.02 BFAC 0.00
REFINING SET # 16 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.59 -0.48 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
36.263 41.132 4.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9020 -1.2456 -2.4096 +0.2715 -0.1065 -0.0381 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.2 61.0 194.8 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 17 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 129.8 29.3 FRAC 0.28 -0.01 0.49 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.951 42.601 5.650
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3299 -3.5966 +1.2852 -0.1277 +0.0929 -0.1460 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.5 126.5 31.5 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 18 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.52 -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
37.233 39.772 2.539
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.0647 -1.1533 -0.0284 -0.0177 -0.0626 +0.0298 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 19 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.7 122.1 30.3 FRAC 0.27 -0.00 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.243 41.520 5.278
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 -2.7469 +3.3518 -1.3901 +0.0319 -0.0017 -0.0687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.3 125.7 28.8 FRAC 0.28 -0.00 0.49 BFAC 0.00
REFINING SET # 20 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.34 -0.53 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
36.093 42.522 6.430
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.3935 -2.4083 -1.9415 +0.1353 +0.0882 +0.1921 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 21 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.372 41.024 4.651
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 -1.6633 +2.3765 +4.0375 -0.0390 -0.0204 -0.1267 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 22 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.19 0.54 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
36.318 47.326 11.008
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.5375 -1.7159 +5.8214 +0.1085 +0.0893 +0.0902 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 12 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.07 0.52 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 38.159
#1 42.590 4.431 4.431
#2 43.627 5.469 1.038
#3 44.262 6.103 0.635
#4 44.295 6.136 0.032
#5 44.303 6.144 0.008
#6 44.314 6.155 0.012
#7 44.315 6.156 0.000
#8 44.318 6.159 0.003
#9 44.318 6.159 0.000
#10 44.319 6.160 0.001
#11 44.319 6.160 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
38.159 44.319 6.160
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 +0.5149 +0.4594 +3.6368 -0.3038 +0.1288 -0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.4 41.2 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 13 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 -0.02 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 37.815
#1 39.580 1.765 1.765
#2 39.898 2.083 0.318
#3 39.929 2.114 0.031
#4 39.933 2.118 0.004
#5 39.958 2.143 0.025
#6 39.963 2.148 0.005
#7 39.966 2.150 0.002
#8 39.966 2.151 0.000
#9 39.966 2.151 0.000
#10 39.967 2.152 0.001
#11 39.967 2.152 0.000
#12 39.967 2.152 0.000
#13 39.967 2.152 0.000
#14 39.968 2.153 0.001
#15 39.968 2.153 0.000
#16 39.968 2.153 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.815 39.968 2.153
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3397 -0.0479 -1.4292 +0.2357 +0.0714 -0.0068 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.3 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 14 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.59 -0.47 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 37.062
#1 38.587 1.525 1.525
#2 39.531 2.469 0.944
#3 40.024 2.962 0.493
#4 40.576 3.514 0.552
#5 40.874 3.812 0.298
#6 40.979 3.917 0.105
#7 41.017 3.955 0.038
#8 41.045 3.983 0.028
#9 41.048 3.986 0.003
#10 41.055 3.994 0.007
#11 41.063 4.001 0.008
#12 41.063 4.001 0.000
#13 41.066 4.004 0.003
#14 41.071 4.010 0.006
#15 41.072 4.011 0.001
#16 41.074 4.012 0.002
#17 41.074 4.013 0.000
#18 41.074 4.013 0.000
#19 41.074 4.013 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.062 41.074 4.013
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7528 +3.2695 -2.1866 +0.1667 -0.0473 -0.1420 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.4 60.5 195.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 15 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.59 -0.48 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.637
#1 38.040 1.404 1.404
#2 42.872 6.235 4.832
#3 43.421 6.785 0.549
#4 43.432 6.795 0.011
#5 43.486 6.850 0.055
#6 43.493 6.857 0.007
#7 43.494 6.857 0.000
#8 43.495 6.858 0.001
#9 43.495 6.858 0.000
#10 43.495 6.858 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.637 43.495 6.858
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4592 -6.0889 -0.5686 -0.0036 -0.0591 +0.1533 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.8 49.7 216.0 FRAC -0.58 -0.47 0.02 BFAC 0.00
REFINING SET # 16 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.59 -0.48 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.263
#1 38.065 1.802 1.802
#2 40.004 3.741 1.939
#3 40.951 4.687 0.947
#4 41.074 4.811 0.124
#5 41.132 4.869 0.058
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.263 41.132 4.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9020 -1.2456 -2.4096 +0.2715 -0.1065 -0.0381 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.2 61.0 194.8 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 17 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 129.8 29.3 FRAC 0.28 -0.01 0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.951
#1 41.708 4.757 4.757
#2 42.181 5.230 0.473
#3 42.480 5.529 0.299
#4 42.512 5.561 0.032
#5 42.513 5.562 0.001
#6 42.572 5.621 0.059
#7 42.597 5.645 0.024
#8 42.598 5.647 0.001
#9 42.600 5.649 0.002
#10 42.601 5.650 0.001
#11 42.601 5.650 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.951 42.601 5.650
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3299 -3.5966 +1.2852 -0.1277 +0.0929 -0.1460 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.5 126.5 31.5 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 18 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 37.233
#1 38.578 1.345 1.345
#2 39.367 2.134 0.790
#3 39.516 2.283 0.149
#4 39.772 2.539 0.256
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
37.233 39.772 2.539
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.0647 -1.1533 -0.0284 -0.0177 -0.0626 +0.0298 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
REFINING SET # 19 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.7 122.1 30.3 FRAC 0.27 -0.00 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.243
#1 40.723 4.480 4.480
#2 41.359 5.117 0.636
#3 41.423 5.181 0.064
#4 41.510 5.267 0.087
#5 41.520 5.278 0.011
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.243 41.520 5.278
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 -2.7469 +3.3518 -1.3901 +0.0319 -0.0017 -0.0687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.3 125.7 28.8 FRAC 0.28 -0.00 0.49 BFAC 0.00
REFINING SET # 20 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.34 -0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.093
#1 41.307 5.215 5.215
#2 42.244 6.152 0.937
#3 42.469 6.377 0.225
#4 42.511 6.419 0.042
#5 42.515 6.423 0.004
#6 42.517 6.425 0.002
#7 42.520 6.427 0.003
#8 42.522 6.430 0.002
#9 42.522 6.430 0.000
#10 42.522 6.430 0.000
#11 42.522 6.430 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.093 42.522 6.430
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.3935 -2.4083 -1.9415 +0.1353 +0.0882 +0.1921 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 21 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.0 49.8 211.4 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.372
#1 39.819 3.446 3.446
#2 40.870 4.497 1.051
#3 40.935 4.563 0.065
#4 41.009 4.637 0.074
#5 41.011 4.638 0.002
#6 41.012 4.639 0.001
#7 41.021 4.649 0.010
#8 41.023 4.650 0.001
#9 41.023 4.651 0.000
#10 41.023 4.651 0.000
#11 41.024 4.651 0.000
#12 41.024 4.651 0.000
#13 41.024 4.651 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.372 41.024 4.651
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 -1.6633 +2.3765 +4.0375 -0.0390 -0.0204 -0.1267 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 22 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.19 0.54 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 36.318
#1 46.140 9.822 9.822
#2 46.948 10.630 0.808
#3 47.155 10.837 0.207
#4 47.314 10.996 0.160
#5 47.320 11.002 0.005
#6 47.321 11.003 0.001
#7 47.323 11.005 0.002
#8 47.324 11.006 0.001
#9 47.325 11.007 0.001
#10 47.326 11.008 0.001
#11 47.326 11.008 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
36.318 47.326 11.008
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.5375 -1.7159 +5.8214 +0.1085 +0.0893 +0.0902 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 23 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.01 -0.02 -0.48 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
35.385 40.906 5.521
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3178 -3.7625 +1.4969 -0.0970 +0.0727 +0.0468 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.2 47.4 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 24 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.34 -0.52 -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
35.627 42.522 6.895
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7970 -1.0361 -1.1971 +0.0689 -0.0113 +0.1748 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.1 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 25 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.36 -0.53 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
35.965 37.827 1.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8199 +2.1532 -1.3724 +0.0162 -0.0149 +0.0179 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
REFINING SET # 26 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 68.5 99.8 169.0 FRAC -0.42 -0.29 0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.501 36.831 1.330
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2725 -1.9014 -1.2732 -0.0824 -0.0142 -0.0220 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.1 98.6 167.3 FRAC -0.42 -0.29 0.13 BFAC 0.00
REFINING SET # 27 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.32 0.01 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.141 40.188 5.047
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6364 -1.9094 +0.5994 -0.3372 -0.0738 -0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.9 67.3 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 28 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 129.9 29.0 FRAC 0.29 -0.00 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.312 42.609 7.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6699 +0.2760 +4.6679 -0.1951 -0.1217 -0.1899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 125.6 31.5 FRAC 0.27 -0.01 0.49 BFAC 0.00
REFINING SET # 29 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC 0.07 0.52 -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
35.498 44.320 8.822
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2196 -4.7094 -0.5529 -0.3136 +0.1209 +0.1805 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 30 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 41.3 136.6 140.1 FRAC 0.20 0.53 -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
35.580 42.286 6.705
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 +2.2978 -2.6003 -3.7785 +0.1067 -0.1120 -0.1291 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 31 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.20 -0.53 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
34.784 39.393 4.609
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1951 -0.4429 +0.2277 +0.0197 -0.1648 +0.0640 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
REFINING SET # 32 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.13 0.54 -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
34.344 45.776 11.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3006 -4.6012 +2.9573 -0.2964 +0.0644 +0.0574 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.1 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 33 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC -0.01 0.02 0.48 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.102 36.761 2.659
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2956 +0.8666 +1.1138 +0.1537 -0.1501 +0.0396 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.6 78.9 183.5 FRAC -0.01 0.01 0.48 BFAC 0.00
REFINING SET # 23 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.01 -0.02 -0.48 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 35.385
#1 40.405 5.020 5.020
#2 40.780 5.395 0.375
#3 40.862 5.477 0.082
#4 40.888 5.503 0.025
#5 40.895 5.510 0.007
#6 40.904 5.519 0.009
#7 40.906 5.521 0.002
#8 40.906 5.521 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.385 40.906 5.521
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3178 -3.7625 +1.4969 -0.0970 +0.0727 +0.0468 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.2 47.4 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 24 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.34 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.627
#1 40.516 4.889 4.889
#2 42.250 6.622 1.733
#3 42.386 6.758 0.136
#4 42.442 6.814 0.056
#5 42.481 6.854 0.040
#6 42.492 6.865 0.011
#7 42.505 6.878 0.013
#8 42.518 6.891 0.013
#9 42.519 6.892 0.001
#10 42.520 6.893 0.000
#11 42.521 6.894 0.002
#12 42.522 6.895 0.000
#13 42.522 6.895 0.000
#14 42.522 6.895 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.627 42.522 6.895
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7970 -1.0361 -1.1971 +0.0689 -0.0113 +0.1748 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.1 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
REFINING SET # 25 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.36 -0.53 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.965
#1 37.322 1.357 1.357
#2 37.705 1.740 0.383
#3 37.711 1.746 0.006
#4 37.776 1.811 0.065
#5 37.794 1.828 0.017
#6 37.824 1.859 0.030
#7 37.825 1.859 0.001
#8 37.826 1.861 0.001
#9 37.827 1.861 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.965 37.827 1.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8199 +2.1532 -1.3724 +0.0162 -0.0149 +0.0179 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
REFINING SET # 26 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 68.5 99.8 169.0 FRAC -0.42 -0.29 0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.501
#1 36.528 1.027 1.027
#2 36.801 1.300 0.272
#3 36.809 1.308 0.008
#4 36.824 1.323 0.016
#5 36.831 1.330 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.501 36.831 1.330
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2725 -1.9014 -1.2732 -0.0824 -0.0142 -0.0220 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.1 98.6 167.3 FRAC -0.42 -0.29 0.13 BFAC 0.00
REFINING SET # 27 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.32 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.141
#1 39.135 3.993 3.993
#2 39.528 4.387 0.394
#3 39.988 4.847 0.460
#4 40.037 4.895 0.048
#5 40.042 4.901 0.005
#6 40.048 4.906 0.006
#7 40.099 4.958 0.052
#8 40.150 5.009 0.051
#9 40.160 5.018 0.009
#10 40.173 5.032 0.014
#11 40.186 5.045 0.013
#12 40.187 5.046 0.001
#13 40.187 5.046 0.000
#14 40.187 5.046 0.000
#15 40.188 5.047 0.001
#16 40.188 5.047 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.141 40.188 5.047
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6364 -1.9094 +0.5994 -0.3372 -0.0738 -0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.9 67.3 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 28 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 129.9 29.0 FRAC 0.29 -0.00 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.312
#1 40.385 5.074 5.074
#2 42.323 7.011 1.938
#3 42.450 7.138 0.127
#4 42.574 7.262 0.124
#5 42.592 7.280 0.018
#6 42.600 7.289 0.009
#7 42.604 7.293 0.004
#8 42.606 7.295 0.002
#9 42.608 7.296 0.002
#10 42.609 7.297 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.312 42.609 7.297
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6699 +0.2760 +4.6679 -0.1951 -0.1217 -0.1899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 125.6 31.5 FRAC 0.27 -0.01 0.49 BFAC 0.00
REFINING SET # 29 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC 0.07 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.498
#1 40.007 4.509 4.509
#2 43.796 8.299 3.790
#3 44.163 8.666 0.367
#4 44.300 8.802 0.137
#5 44.318 8.821 0.018
#6 44.318 8.821 0.000
#7 44.319 8.821 0.000
#8 44.320 8.822 0.001
#9 44.320 8.822 0.000
#10 44.320 8.822 0.000
#11 44.320 8.822 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.498 44.320 8.822
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2196 -4.7094 -0.5529 -0.3136 +0.1209 +0.1805 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 30 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 41.3 136.6 140.1 FRAC 0.20 0.53 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 35.580
#1 39.515 3.934 3.934
#2 41.416 5.835 1.901
#3 42.151 6.571 0.736
#4 42.198 6.617 0.046
#5 42.245 6.665 0.047
#6 42.263 6.683 0.018
#7 42.284 6.703 0.020
#8 42.284 6.704 0.000
#9 42.285 6.704 0.001
#10 42.285 6.705 0.001
#11 42.286 6.705 0.000
#12 42.286 6.705 0.000
#13 42.286 6.705 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
35.580 42.286 6.705
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 +2.2978 -2.6003 -3.7785 +0.1067 -0.1120 -0.1291 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 31 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.20 -0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.784
#1 36.582 1.798 1.798
#2 39.237 4.453 2.655
#3 39.272 4.488 0.036
#4 39.371 4.587 0.099
#5 39.390 4.607 0.019
#6 39.392 4.608 0.002
#7 39.393 4.609 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.784 39.393 4.609
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1951 -0.4429 +0.2277 +0.0197 -0.1648 +0.0640 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
REFINING SET # 32 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.13 0.54 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.344
#1 44.107 9.763 9.763
#2 45.414 11.071 1.308
#3 45.711 11.367 0.296
#4 45.744 11.400 0.033
#5 45.765 11.422 0.021
#6 45.769 11.425 0.003
#7 45.774 11.430 0.005
#8 45.776 11.433 0.002
#9 45.776 11.433 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.344 45.776 11.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3006 -4.6012 +2.9573 -0.2964 +0.0644 +0.0574 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.1 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 33 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC -0.01 0.02 0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.102
#1 36.480 2.378 2.378
#2 36.725 2.623 0.245
#3 36.747 2.645 0.022
#4 36.751 2.648 0.003
#5 36.759 2.657 0.009
#6 36.761 2.659 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.102 36.761 2.659
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2956 +0.8666 +1.1138 +0.1537 -0.1501 +0.0396 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.6 78.9 183.5 FRAC -0.01 0.01 0.48 BFAC 0.00
REFINING SET # 34 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC -0.72 -0.01 -0.50 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
33.379 41.257 7.878
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 -0.4501 +0.5550 +5.2663 -0.1723 +0.0541 -0.1898 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 124.5 26.2 FRAC -0.73 -0.01 -0.51 BFAC 0.00
REFINING SET # 35 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.14 -0.48 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.816 37.507 3.691
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6002 -5.2311 +2.3002 +0.0649 -0.0317 -0.0469 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 109.9 15.5 FRAC -0.14 -0.49 -0.50 BFAC 0.00
REFINING SET # 36 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.16 0.50 -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
33.687 35.567 1.880
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1155 -2.4996 +1.3780 -0.0583 +0.0087 -0.0795 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 52.4 333.3 FRAC -0.17 0.50 -0.01 BFAC 0.00
REFINING SET # 37 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.58 0.49 -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
33.624 43.197 9.574
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7561 -3.4675 +4.1243 +0.0990 +0.0871 +0.0568 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.7 74.1 188.4 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 38 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 47.6 324.3 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.680 44.318 11.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.7132 +5.1082 -2.1519 +0.0301 +0.1061 -0.0202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.3 41.3 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 39 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.33 -0.02 -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
33.095 36.945 3.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3363 -0.0860 -1.7713 +0.4144 -0.0141 +0.0752 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.4 111.7 10.7 FRAC -0.31 -0.02 -0.51 BFAC 0.00
REFINING SET # 40 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.3 107.8 16.3 FRAC -0.33 -0.00 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.915 35.926 3.011
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.9270 -1.8425 -1.5217 +0.1355 +0.1477 +0.1134 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.9 109.4 15.7 FRAC -0.32 0.00 -0.51 BFAC 0.00
REFINING SET # 41 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.25 0.01 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
32.620 33.607 0.987
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 +0.7100 +0.3712 +0.0778 -0.2034 -0.0909 -0.0433 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.8 68.1 187.7 FRAC -0.26 0.00 0.51 BFAC 0.00
REFINING SET # 42 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.07 -0.04 -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
32.774 33.538 0.763
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9392 +0.2644 -0.5784 -0.0325 +0.0101 -0.0894 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 75.8 189.6 FRAC -0.07 -0.04 -0.47 BFAC 0.00
REFINING SET # 43 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.691 33.160 0.468
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 +0.7257 -0.9015 +1.0691 +0.0364 +0.0129 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.0 108.8 12.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
REFINING SET # 44 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.20 0.54 -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
32.420 47.328 14.908
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7027 +3.6664 +1.6753 -0.0602 +0.1545 +0.1112 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 34 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.7 126.3 21.3 FRAC -0.72 -0.01 -0.50 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 33.379
#1 39.513 6.134 6.134
#2 41.058 7.679 1.545
#3 41.131 7.752 0.073
#4 41.152 7.773 0.021
#5 41.213 7.833 0.060
#6 41.241 7.862 0.029
#7 41.251 7.872 0.010
#8 41.257 7.878 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.379 41.257 7.878
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 -0.4501 +0.5550 +5.2663 -0.1723 +0.0541 -0.1898 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 124.5 26.2 FRAC -0.73 -0.01 -0.51 BFAC 0.00
REFINING SET # 35 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.14 -0.48 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.816
#1 34.217 0.401 0.401
#2 35.402 1.586 1.185
#3 35.879 2.063 0.478
#4 36.982 3.166 1.103
#5 37.293 3.477 0.311
#6 37.493 3.677 0.200
#7 37.503 3.686 0.009
#8 37.503 3.687 0.000
#9 37.505 3.689 0.003
#10 37.506 3.690 0.001
#11 37.507 3.691 0.000
#12 37.507 3.691 0.000
#13 37.507 3.691 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.816 37.507 3.691
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6002 -5.2311 +2.3002 +0.0649 -0.0317 -0.0469 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 109.9 15.5 FRAC -0.14 -0.49 -0.50 BFAC 0.00
REFINING SET # 36 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.16 0.50 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.687
#1 34.807 1.120 1.120
#2 35.067 1.381 0.261
#3 35.188 1.501 0.120
#4 35.343 1.656 0.155
#5 35.409 1.722 0.066
#6 35.567 1.880 0.158
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.687 35.567 1.880
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1155 -2.4996 +1.3780 -0.0583 +0.0087 -0.0795 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 52.4 333.3 FRAC -0.17 0.50 -0.01 BFAC 0.00
REFINING SET # 37 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.58 0.49 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.624
#1 40.746 7.122 7.122
#2 42.681 9.058 1.935
#3 42.985 9.361 0.303
#4 43.141 9.517 0.156
#5 43.185 9.561 0.045
#6 43.187 9.563 0.002
#7 43.188 9.564 0.000
#8 43.188 9.564 0.000
#9 43.197 9.574 0.009
#10 43.197 9.574 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.624 43.197 9.574
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7561 -3.4675 +4.1243 +0.0990 +0.0871 +0.0568 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.7 74.1 188.4 FRAC 0.58 0.49 -0.00 BFAC 0.00
REFINING SET # 38 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 47.6 324.3 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.680
#1 42.905 10.225 10.225
#2 43.793 11.113 0.888
#3 43.837 11.157 0.045
#4 44.002 11.322 0.164
#5 44.229 11.549 0.228
#6 44.229 11.549 0.000
#7 44.279 11.599 0.050
#8 44.301 11.621 0.021
#9 44.315 11.635 0.014
#10 44.317 11.637 0.001
#11 44.318 11.638 0.002
#12 44.318 11.638 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.680 44.318 11.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.7132 +5.1082 -2.1519 +0.0301 +0.1061 -0.0202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.3 41.3 320.8 FRAC 0.05 0.52 -0.00 BFAC 0.00
REFINING SET # 39 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.33 -0.02 -0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.095
#1 36.026 2.931 2.931
#2 36.471 3.376 0.445
#3 36.679 3.584 0.208
#4 36.810 3.715 0.131
#5 36.856 3.761 0.046
#6 36.925 3.830 0.069
#7 36.944 3.849 0.019
#8 36.945 3.850 0.001
#9 36.945 3.850 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.095 36.945 3.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3363 -0.0860 -1.7713 +0.4144 -0.0141 +0.0752 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.4 111.7 10.7 FRAC -0.31 -0.02 -0.51 BFAC 0.00
REFINING SET # 40 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.3 107.8 16.3 FRAC -0.33 -0.00 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.915
#1 35.015 2.100 2.100
#2 35.806 2.890 0.790
#3 35.862 2.947 0.056
#4 35.914 2.999 0.052
#5 35.923 3.008 0.009
#6 35.926 3.010 0.003
#7 35.926 3.011 0.000
#8 35.926 3.011 0.000
#9 35.926 3.011 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.915 35.926 3.011
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.9270 -1.8425 -1.5217 +0.1355 +0.1477 +0.1134 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.9 109.4 15.7 FRAC -0.32 0.00 -0.51 BFAC 0.00
REFINING SET # 41 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.25 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.620
#1 33.559 0.939 0.939
#2 33.563 0.943 0.003
#3 33.594 0.974 0.031
#4 33.607 0.987 0.013
#5 33.607 0.987 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.620 33.607 0.987
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 +0.7100 +0.3712 +0.0778 -0.2034 -0.0909 -0.0433 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.8 68.1 187.7 FRAC -0.26 0.00 0.51 BFAC 0.00
REFINING SET # 42 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.07 -0.04 -0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.774
#1 33.296 0.521 0.521
#2 33.386 0.612 0.091
#3 33.403 0.628 0.017
#4 33.409 0.635 0.006
#5 33.409 0.635 0.000
#6 33.464 0.689 0.054
#7 33.464 0.689 0.000
#8 33.494 0.720 0.031
#9 33.537 0.763 0.043
#10 33.538 0.763 0.000
#11 33.538 0.763 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.774 33.538 0.763
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9392 +0.2644 -0.5784 -0.0325 +0.0101 -0.0894 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 75.8 189.6 FRAC -0.07 -0.04 -0.47 BFAC 0.00
REFINING SET # 43 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.691
#1 33.063 0.372 0.372
#2 33.125 0.433 0.062
#3 33.158 0.467 0.033
#4 33.160 0.468 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.691 33.160 0.468
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 +0.7257 -0.9015 +1.0691 +0.0364 +0.0129 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.0 108.8 12.8 FRAC 0.03 -0.21 0.23 BFAC 0.00
REFINING SET # 44 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.20 0.54 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.420
#1 41.939 9.519 9.519
#2 45.775 13.355 3.836
#3 46.788 14.368 1.013
#4 47.089 14.670 0.301
#5 47.231 14.812 0.142
#6 47.266 14.847 0.035
#7 47.292 14.872 0.026
#8 47.305 14.885 0.013
#9 47.322 14.902 0.017
#10 47.322 14.902 0.000
#11 47.326 14.906 0.004
#12 47.327 14.908 0.002
#13 47.328 14.908 0.001
#14 47.328 14.908 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.420 47.328 14.908
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7027 +3.6664 +1.6753 -0.0602 +0.1545 +0.1112 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
REFINING SET # 45 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.36 0.53 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
32.578 35.114 2.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4075 +1.5795 -0.9092 -0.0237 +0.0380 -0.0017 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.7 105.5 8.6 FRAC 0.35 0.53 -0.01 BFAC 0.00
REFINING SET # 46 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.47 0.51 -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
32.679 38.535 5.856
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 -1.8789 -3.3048 -1.6100 -0.0953 +0.2578 -0.1687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 47 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 120.9 17.7 FRAC -0.70 0.00 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.823 36.960 4.137
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4010 +2.2321 -2.8283 +0.3768 +0.0241 +0.2591 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.9 121.5 13.7 FRAC -0.68 0.01 -0.49 BFAC 0.00
REFINING SET # 48 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.40 0.02 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.085 41.622 9.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3315 -6.6937 +0.3388 -0.0918 +0.1915 +0.2969 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 49 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.08 0.06 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
31.850 35.497 3.647
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 -1.7177 -1.0073 -2.5279 +0.0484 +0.0236 +0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.8 81.1 177.5 FRAC 0.08 0.06 0.47 BFAC 0.00
REFINING SET # 50 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.51 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
32.136 33.856 1.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4588 -0.0713 -1.3637 -0.0836 +0.0685 +0.1682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.5 75.0 189.1 FRAC -0.18 -0.51 0.01 BFAC 0.00
REFINING SET # 51 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.22 0.15 -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
32.101 33.640 1.540
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3003 +1.9118 -0.9564 +0.0907 +0.0461 +0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 111.0 11.0 FRAC -0.21 0.16 -0.19 BFAC 0.00
REFINING SET # 52 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.35 0.51 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
31.884 34.632 2.748
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1764 +1.2592 -2.2836 +0.0313 -0.0137 -0.1024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.1 58.9 196.6 FRAC 0.35 0.51 0.00 BFAC 0.00
REFINING SET # 53 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.46 -0.51 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
31.934 39.193 7.259
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1340 +5.4184 +0.1897 +0.1557 -0.1313 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.5 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 54 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.17 -0.49 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.904 35.320 2.416
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7016 -0.2528 -0.0459 +0.3232 -0.1107 +0.1262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 116.5 7.8 FRAC -0.16 -0.49 -0.51 BFAC 0.00
REFINING SET # 55 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.05 0.52 -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
32.132 45.944 13.812
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 -9.0305 -10.5224 +1.5204 -0.3446 +0.3285 -0.3623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 45 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.36 0.53 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 32.578
#1 34.507 1.929 1.929
#2 35.071 2.494 0.565
#3 35.109 2.531 0.037
#4 35.111 2.533 0.002
#5 35.113 2.535 0.002
#6 35.113 2.536 0.001
#7 35.113 2.536 0.000
#8 35.114 2.536 0.000
#9 35.114 2.536 0.000
#10 35.114 2.536 0.000
#11 35.114 2.536 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.578 35.114 2.536
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4075 +1.5795 -0.9092 -0.0237 +0.0380 -0.0017 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.7 105.5 8.6 FRAC 0.35 0.53 -0.01 BFAC 0.00
REFINING SET # 46 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.47 0.51 -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 36.081 3.401 3.401
#2 37.476 4.797 1.395
#3 38.475 5.795 0.999
#4 38.515 5.836 0.040
#5 38.532 5.853 0.017
#6 38.535 5.855 0.003
#7 38.535 5.855 0.000
#8 38.535 5.856 0.000
#9 38.535 5.856 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.679 38.535 5.856
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 -1.8789 -3.3048 -1.6100 -0.0953 +0.2578 -0.1687 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 47 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 120.9 17.7 FRAC -0.70 0.00 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.823
#1 34.584 1.761 1.761
#2 35.437 2.614 0.852
#3 35.780 2.957 0.343
#4 36.789 3.966 1.009
#5 36.960 4.137 0.171
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.823 36.960 4.137
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4010 +2.2321 -2.8283 +0.3768 +0.0241 +0.2591 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.9 121.5 13.7 FRAC -0.68 0.01 -0.49 BFAC 0.00
REFINING SET # 48 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.40 0.02 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.085
#1 37.943 5.858 5.858
#2 39.504 7.419 1.560
#3 41.085 9.000 1.581
#4 41.442 9.357 0.357
#5 41.472 9.387 0.030
#6 41.616 9.531 0.144
#7 41.617 9.532 0.001
#8 41.622 9.537 0.005
#9 41.622 9.538 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.085 41.622 9.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3315 -6.6937 +0.3388 -0.0918 +0.1915 +0.2969 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 49 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.6 83.9 179.2 FRAC 0.08 0.06 0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.850
#1 35.134 3.283 3.283
#2 35.259 3.408 0.125
#3 35.417 3.567 0.159
#4 35.454 3.604 0.037
#5 35.464 3.614 0.010
#6 35.488 3.637 0.023
#7 35.496 3.646 0.008
#8 35.497 3.647 0.001
#9 35.497 3.647 0.000
#10 35.497 3.647 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.850 35.497 3.647
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 -1.7177 -1.0073 -2.5279 +0.0484 +0.0236 +0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.8 81.1 177.5 FRAC 0.08 0.06 0.47 BFAC 0.00
REFINING SET # 50 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.18 -0.51 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.136
#1 33.463 1.327 1.327
#2 33.746 1.610 0.283
#3 33.808 1.672 0.062
#4 33.826 1.690 0.018
#5 33.842 1.706 0.016
#6 33.848 1.712 0.006
#7 33.851 1.715 0.002
#8 33.852 1.716 0.001
#9 33.855 1.719 0.004
#10 33.856 1.720 0.000
#11 33.856 1.720 0.000
#12 33.856 1.720 0.000
#13 33.856 1.720 0.000
#14 33.856 1.720 0.000
#15 33.856 1.720 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.136 33.856 1.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4588 -0.0713 -1.3637 -0.0836 +0.0685 +0.1682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.5 75.0 189.1 FRAC -0.18 -0.51 0.01 BFAC 0.00
REFINING SET # 51 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.22 0.15 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.101
#1 32.442 0.341 0.341
#2 33.478 1.377 1.036
#3 33.527 1.427 0.049
#4 33.612 1.512 0.085
#5 33.618 1.518 0.006
#6 33.620 1.519 0.001
#7 33.631 1.530 0.011
#8 33.633 1.533 0.002
#9 33.637 1.536 0.004
#10 33.640 1.540 0.003
#11 33.640 1.540 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.101 33.640 1.540
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3003 +1.9118 -0.9564 +0.0907 +0.0461 +0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 111.0 11.0 FRAC -0.21 0.16 -0.19 BFAC 0.00
REFINING SET # 52 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.35 0.51 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.884
#1 33.313 1.429 1.429
#2 33.950 2.066 0.637
#3 34.290 2.406 0.340
#4 34.607 2.723 0.317
#5 34.610 2.726 0.003
#6 34.631 2.747 0.021
#7 34.631 2.747 0.000
#8 34.632 2.748 0.001
#9 34.632 2.748 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.884 34.632 2.748
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1764 +1.2592 -2.2836 +0.0313 -0.0137 -0.1024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.1 58.9 196.6 FRAC 0.35 0.51 0.00 BFAC 0.00
REFINING SET # 53 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.46 -0.51 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.934
#1 35.053 3.118 3.118
#2 38.119 6.185 3.066
#3 38.961 7.027 0.842
#4 39.022 7.088 0.061
#5 39.130 7.196 0.108
#6 39.164 7.229 0.033
#7 39.186 7.251 0.022
#8 39.191 7.256 0.005
#9 39.191 7.257 0.001
#10 39.193 7.259 0.002
#11 39.193 7.259 0.000
#12 39.193 7.259 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.934 39.193 7.259
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1340 +5.4184 +0.1897 +0.1557 -0.1313 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.5 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 54 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.17 -0.49 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.904
#1 33.672 0.768 0.768
#2 34.784 1.880 1.112
#3 35.127 2.223 0.343
#4 35.132 2.227 0.004
#5 35.207 2.303 0.076
#6 35.238 2.334 0.031
#7 35.302 2.398 0.064
#8 35.305 2.401 0.003
#9 35.310 2.406 0.005
#10 35.317 2.413 0.006
#11 35.318 2.414 0.001
#12 35.318 2.414 0.000
#13 35.320 2.416 0.002
#14 35.320 2.416 0.000
#15 35.320 2.416 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.904 35.320 2.416
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7016 -0.2528 -0.0459 +0.3232 -0.1107 +0.1262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 116.5 7.8 FRAC -0.16 -0.49 -0.51 BFAC 0.00
REFINING SET # 55 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.05 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.132
#1 34.326 2.195 2.195
#2 38.490 6.358 4.164
#3 40.402 8.270 1.912
#4 42.750 10.618 2.348
#5 45.580 13.448 2.830
#6 45.588 13.456 0.008
#7 45.771 13.640 0.183
#8 45.796 13.664 0.025
#9 45.886 13.755 0.090
#10 45.910 13.778 0.023
#11 45.935 13.803 0.025
#12 45.940 13.808 0.005
#13 45.942 13.811 0.003
#14 45.943 13.811 0.000
#15 45.943 13.811 0.000
#16 45.944 13.812 0.001
#17 45.944 13.812 0.000
#18 45.944 13.812 0.000
#19 45.944 13.812 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.132 45.944 13.812
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 -9.0305 -10.5224 +1.5204 -0.3446 +0.3285 -0.3623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 56 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC -0.45 -0.50 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.499 39.168 7.670
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.9173 +0.9941 +1.9516 +0.0048 -0.1348 +0.1943 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.6 111.8 4.5 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 57 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC 0.21 0.52 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.928 34.318 2.389
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6984 -1.6780 -2.1903 -0.0127 -0.0565 +0.1948 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.5 81.2 178.8 FRAC 0.21 0.52 0.02 BFAC 0.00
REFINING SET # 58 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.69 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.395 38.109 5.714
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 -6.2483 +2.4754 +2.3698 +0.0938 +0.1655 +0.3884 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.4 122.2 12.1 FRAC -0.67 0.01 -0.49 BFAC 0.00
REFINING SET # 59 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.35 -0.01 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
32.093 32.647 0.553
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5278 -1.1748 -0.1063 -0.0424 -0.0644 +0.0257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.8 64.2 196.0 FRAC 0.35 -0.01 0.51 BFAC 0.00
REFINING SET # 60 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.47 0.51 -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
31.774 38.525 6.752
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4343 +1.2205 +2.6601 -0.1035 -0.0508 +0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.2 72.3 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 61 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.06 0.01 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.331 32.806 1.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3516 +1.1703 -0.4639 -0.0226 -0.0273 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.9 67.1 187.3 FRAC -0.07 0.00 0.51 BFAC 0.00
REFINING SET # 62 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.15 0.54 -0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.189 32.923 1.734
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4084 +0.4287 +0.3197 -0.0151 -0.0756 -0.0455 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 101.8 8.4 FRAC 0.15 0.54 -0.02 BFAC 0.00
REFINING SET # 63 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC -0.38 0.03 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.142 41.627 10.485
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2349 -1.4519 +4.5987 -0.4075 +0.0609 +0.0325 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 64 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.27 0.51 -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
31.524 33.476 1.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3802 +0.8607 -1.6844 -0.0866 +0.1123 +0.1322 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 296.2 105.9 7.9 FRAC 0.27 0.51 0.00 BFAC 0.00
REFINING SET # 65 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.07 -0.52 -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
32.120 43.709 11.589
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.6479 +0.6332 -0.0694 +0.3002 -0.1246 +0.1289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 66 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.17 -0.55 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
31.843 32.381 0.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6800 -0.6001 +0.0906 +0.0777 -0.0028 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.1 71.4 195.9 FRAC -0.17 -0.55 0.01 BFAC 0.00
REFINING SET # 56 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC -0.45 -0.50 -0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 31.499
#1 38.371 6.872 6.872
#2 38.468 6.969 0.097
#3 39.074 7.576 0.607
#4 39.131 7.632 0.056
#5 39.158 7.660 0.028
#6 39.161 7.662 0.002
#7 39.163 7.664 0.002
#8 39.167 7.668 0.004
#9 39.168 7.669 0.001
#10 39.168 7.669 0.000
#11 39.168 7.670 0.000
#12 39.168 7.670 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.499 39.168 7.670
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.9173 +0.9941 +1.9516 +0.0048 -0.1348 +0.1943 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.6 111.8 4.5 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 57 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC 0.21 0.52 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.928
#1 32.818 0.889 0.889
#2 33.470 1.542 0.652
#3 33.533 1.604 0.063
#4 33.757 1.828 0.224
#5 34.002 2.074 0.246
#6 34.233 2.305 0.231
#7 34.233 2.305 0.000
#8 34.308 2.379 0.074
#9 34.315 2.386 0.007
#10 34.315 2.387 0.001
#11 34.317 2.388 0.001
#12 34.317 2.389 0.001
#13 34.318 2.389 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.928 34.318 2.389
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6984 -1.6780 -2.1903 -0.0127 -0.0565 +0.1948 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.5 81.2 178.8 FRAC 0.21 0.52 0.02 BFAC 0.00
REFINING SET # 58 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC -0.69 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.395
#1 34.094 1.698 1.698
#2 35.206 2.811 1.113
#3 36.955 4.560 1.749
#4 37.223 4.828 0.268
#5 37.804 5.409 0.581
#6 37.846 5.450 0.041
#7 37.989 5.593 0.143
#8 37.994 5.599 0.005
#9 38.085 5.690 0.091
#10 38.087 5.692 0.002
#11 38.100 5.705 0.013
#12 38.101 5.706 0.001
#13 38.107 5.712 0.006
#14 38.109 5.713 0.001
#15 38.109 5.713 0.000
#16 38.109 5.714 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.395 38.109 5.714
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 -6.2483 +2.4754 +2.3698 +0.0938 +0.1655 +0.3884 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.4 122.2 12.1 FRAC -0.67 0.01 -0.49 BFAC 0.00
REFINING SET # 59 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.35 -0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.093
#1 32.574 0.481 0.481
#2 32.638 0.544 0.064
#3 32.644 0.551 0.006
#4 32.647 0.553 0.003
#5 32.647 0.553 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.093 32.647 0.553
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5278 -1.1748 -0.1063 -0.0424 -0.0644 +0.0257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.8 64.2 196.0 FRAC 0.35 -0.01 0.51 BFAC 0.00
REFINING SET # 60 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.47 0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.774
#1 33.456 1.682 1.682
#2 38.298 6.524 4.842
#3 38.503 6.730 0.206
#4 38.517 6.743 0.013
#5 38.521 6.748 0.005
#6 38.522 6.748 0.000
#7 38.525 6.751 0.003
#8 38.525 6.752 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.774 38.525 6.752
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4343 +1.2205 +2.6601 -0.1035 -0.0508 +0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.2 72.3 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 61 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.06 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.331
#1 31.775 0.444 0.444
#2 32.664 1.332 0.888
#3 32.755 1.424 0.092
#4 32.773 1.441 0.017
#5 32.797 1.466 0.024
#6 32.798 1.466 0.001
#7 32.805 1.474 0.007
#8 32.806 1.474 0.000
#9 32.806 1.475 0.000
#10 32.806 1.475 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.331 32.806 1.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3516 +1.1703 -0.4639 -0.0226 -0.0273 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.9 67.1 187.3 FRAC -0.07 0.00 0.51 BFAC 0.00
REFINING SET # 62 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.15 0.54 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.189
#1 32.260 1.071 1.071
#2 32.860 1.671 0.600
#3 32.902 1.713 0.042
#4 32.903 1.714 0.001
#5 32.911 1.722 0.008
#6 32.920 1.732 0.010
#7 32.922 1.734 0.002
#8 32.923 1.734 0.001
#9 32.923 1.734 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.189 32.923 1.734
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4084 +0.4287 +0.3197 -0.0151 -0.0756 -0.0455 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 101.8 8.4 FRAC 0.15 0.54 -0.02 BFAC 0.00
REFINING SET # 63 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC -0.38 0.03 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.142
#1 39.744 8.602 8.602
#2 40.493 9.351 0.749
#3 41.414 10.272 0.921
#4 41.443 10.301 0.029
#5 41.469 10.327 0.026
#6 41.570 10.428 0.101
#7 41.581 10.439 0.012
#8 41.606 10.464 0.025
#9 41.617 10.475 0.011
#10 41.622 10.480 0.005
#11 41.624 10.482 0.002
#12 41.625 10.483 0.001
#13 41.626 10.484 0.001
#14 41.626 10.484 0.000
#15 41.626 10.484 0.000
#16 41.626 10.484 0.000
#17 41.627 10.485 0.000
#18 41.627 10.485 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.142 41.627 10.485
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2349 -1.4519 +4.5987 -0.4075 +0.0609 +0.0325 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 64 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.27 0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.524
#1 33.189 1.665 1.665
#2 33.380 1.856 0.191
#3 33.461 1.937 0.081
#4 33.465 1.941 0.004
#5 33.472 1.949 0.007
#6 33.473 1.949 0.001
#7 33.473 1.950 0.001
#8 33.475 1.951 0.002
#9 33.475 1.952 0.000
#10 33.476 1.952 0.000
#11 33.476 1.952 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.524 33.476 1.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3802 +0.8607 -1.6844 -0.0866 +0.1123 +0.1322 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 296.2 105.9 7.9 FRAC 0.27 0.51 0.00 BFAC 0.00
REFINING SET # 65 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.07 -0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.120
#1 40.967 8.848 8.848
#2 42.705 10.585 1.737
#3 43.552 11.433 0.848
#4 43.601 11.481 0.048
#5 43.690 11.570 0.089
#6 43.698 11.578 0.009
#7 43.700 11.580 0.002
#8 43.707 11.588 0.008
#9 43.708 11.588 0.000
#10 43.709 11.589 0.001
#11 43.709 11.589 0.000
#12 43.709 11.589 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.120 43.709 11.589
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.6479 +0.6332 -0.0694 +0.3002 -0.1246 +0.1289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 66 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.17 -0.55 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.843
#1 32.286 0.443 0.443
#2 32.336 0.493 0.051
#3 32.342 0.499 0.006
#4 32.379 0.536 0.037
#5 32.379 0.536 0.001
#6 32.380 0.537 0.001
#7 32.381 0.538 0.001
#8 32.381 0.538 0.000
#9 32.381 0.538 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.843 32.381 0.538
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6800 -0.6001 +0.0906 +0.0777 -0.0028 -0.0230 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.1 71.4 195.9 FRAC -0.17 -0.55 0.01 BFAC 0.00
REFINING SET # 67 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.03 -0.49 -0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
30.744 31.979 1.235
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2447 +0.8104 -0.2014 +0.0330 -0.0659 -0.0089 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.1 45.8 212.4 FRAC -0.03 -0.50 -0.03 BFAC 0.00
REFINING SET # 68 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.46 0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.852 38.535 6.683
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 +2.6505 +4.2216 -3.7462 +0.0412 -0.0935 -0.1280 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 69 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.27 -0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.075 33.582 2.507
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 +2.5454 -0.0327 -0.3847 +0.0198 -0.0214 -0.0663 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.2 29.4 227.9 FRAC -0.27 -0.52 -0.01 BFAC 0.00
REFINING SET # 70 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.438 35.418 3.980
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 +1.1135 +1.2013 -2.3971 -0.1231 -0.1115 -0.2981 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.0 58.8 196.6 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 71 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC 0.34 0.48 0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.844 32.148 1.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0651 +0.5679 +1.1265 -0.0316 +0.0281 +0.0307 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.0 80.0 183.0 FRAC 0.34 0.48 0.15 BFAC 0.00
REFINING SET # 72 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.33 -0.50 -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
31.476 33.913 2.438
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4632 +0.2913 -1.6217 -0.0208 +0.0993 -0.1767 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 64.1 73.3 189.5 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 73 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC 0.25 0.47 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
30.061 32.603 2.542
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6844 -1.0562 +1.7971 -0.1378 -0.0066 +0.0327 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.6 139.4 120.6 FRAC 0.25 0.47 0.00 BFAC 0.00
REFINING SET # 74 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.59 -0.49 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.463 41.395 10.931
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1844 -6.5978 +1.8252 +0.0648 -0.0038 +0.0310 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.6 61.4 194.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 75 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.72 -0.00 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.162 39.474 8.312
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0562 -2.7714 +2.8008 -0.3803 -0.0018 -0.2744 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.1 114.4 17.7 FRAC -0.74 -0.01 -0.50 BFAC 0.00
REFINING SET # 76 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.47 -0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.513 39.187 8.674
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4813 +2.8176 -6.7727 +0.3406 -0.1147 +0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.4 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 77 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 212.8 39.0 220.0 FRAC 0.12 0.51 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.422 34.415 3.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6555 -1.2328 +2.1733 -0.0468 -0.0447 -0.1287 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 BFAC 0.00
REFINING SET # 67 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.03 -0.49 -0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 30.744
#1 31.652 0.908 0.908
#2 31.883 1.138 0.230
#3 31.936 1.192 0.053
#4 31.972 1.227 0.035
#5 31.979 1.235 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.744 31.979 1.235
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2447 +0.8104 -0.2014 +0.0330 -0.0659 -0.0089 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.1 45.8 212.4 FRAC -0.03 -0.50 -0.03 BFAC 0.00
REFINING SET # 68 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.46 0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.852
#1 35.648 3.796 3.796
#2 37.604 5.752 1.956
#3 38.236 6.384 0.632
#4 38.481 6.629 0.244
#5 38.520 6.668 0.039
#6 38.530 6.678 0.010
#7 38.532 6.680 0.002
#8 38.533 6.681 0.001
#9 38.534 6.682 0.001
#10 38.534 6.682 0.000
#11 38.535 6.683 0.001
#12 38.535 6.683 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.852 38.535 6.683
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 +2.6505 +4.2216 -3.7462 +0.0412 -0.0935 -0.1280 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.5 72.2 190.3 FRAC 0.46 0.51 -0.01 BFAC 0.00
REFINING SET # 69 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.27 -0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.075
#1 32.501 1.426 1.426
#2 33.543 2.468 1.042
#3 33.569 2.495 0.026
#4 33.571 2.496 0.001
#5 33.578 2.503 0.007
#6 33.581 2.507 0.003
#7 33.581 2.507 0.000
#8 33.581 2.507 0.000
#9 33.582 2.507 0.000
#10 33.582 2.507 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.075 33.582 2.507
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 +2.5454 -0.0327 -0.3847 +0.0198 -0.0214 -0.0663 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.2 29.4 227.9 FRAC -0.27 -0.52 -0.01 BFAC 0.00
REFINING SET # 70 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.10 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.438
#1 32.946 1.507 1.507
#2 34.446 3.007 1.500
#3 34.931 3.492 0.485
#4 35.346 3.908 0.416
#5 35.380 3.942 0.034
#6 35.395 3.956 0.014
#7 35.402 3.963 0.007
#8 35.407 3.968 0.005
#9 35.416 3.977 0.009
#10 35.418 3.980 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.438 35.418 3.980
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 +1.1135 +1.2013 -2.3971 -0.1231 -0.1115 -0.2981 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.0 58.8 196.6 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 71 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.9 78.5 182.4 FRAC 0.34 0.48 0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.844
#1 31.675 0.831 0.831
#2 31.973 1.129 0.299
#3 32.112 1.268 0.139
#4 32.138 1.294 0.025
#5 32.140 1.296 0.003
#6 32.145 1.301 0.005
#7 32.146 1.302 0.001
#8 32.147 1.303 0.001
#9 32.148 1.304 0.001
#10 32.148 1.304 0.000
#11 32.148 1.304 0.000
#12 32.148 1.304 0.000
#13 32.148 1.304 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.844 32.148 1.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0651 +0.5679 +1.1265 -0.0316 +0.0281 +0.0307 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 50.0 80.0 183.0 FRAC 0.34 0.48 0.15 BFAC 0.00
REFINING SET # 72 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.33 -0.50 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.476
#1 33.404 1.929 1.929
#2 33.832 2.357 0.428
#3 33.891 2.415 0.059
#4 33.899 2.424 0.008
#5 33.913 2.438 0.014
#6 33.913 2.438 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.476 33.913 2.438
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4632 +0.2913 -1.6217 -0.0208 +0.0993 -0.1767 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 64.1 73.3 189.5 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 73 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC 0.25 0.47 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.061
#1 32.278 2.217 2.217
#2 32.331 2.270 0.053
#3 32.468 2.408 0.137
#4 32.515 2.454 0.046
#5 32.555 2.494 0.040
#6 32.566 2.505 0.011
#7 32.591 2.531 0.026
#8 32.601 2.540 0.010
#9 32.602 2.541 0.001
#10 32.602 2.541 0.000
#11 32.603 2.542 0.001
#12 32.603 2.542 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.061 32.603 2.542
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6844 -1.0562 +1.7971 -0.1378 -0.0066 +0.0327 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.6 139.4 120.6 FRAC 0.25 0.47 0.00 BFAC 0.00
REFINING SET # 74 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.59 -0.49 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.463
#1 37.404 6.941 6.941
#2 38.612 8.148 1.207
#3 39.927 9.464 1.316
#4 40.746 10.283 0.819
#5 41.128 10.665 0.382
#6 41.199 10.735 0.071
#7 41.254 10.791 0.055
#8 41.348 10.885 0.094
#9 41.391 10.928 0.043
#10 41.392 10.929 0.001
#11 41.395 10.931 0.003
#12 41.395 10.931 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.463 41.395 10.931
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1844 -6.5978 +1.8252 +0.0648 -0.0038 +0.0310 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.6 61.4 194.1 FRAC -0.58 -0.48 0.01 BFAC 0.00
REFINING SET # 75 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.72 -0.00 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.162
#1 34.447 3.284 3.284
#2 35.823 4.661 1.376
#3 37.231 6.068 1.408
#4 38.982 7.820 1.752
#5 39.373 8.210 0.390
#6 39.419 8.257 0.046
#7 39.439 8.276 0.020
#8 39.467 8.305 0.028
#9 39.474 8.312 0.007
#10 39.474 8.312 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.162 39.474 8.312
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0562 -2.7714 +2.8008 -0.3803 -0.0018 -0.2744 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.1 114.4 17.7 FRAC -0.74 -0.01 -0.50 BFAC 0.00
REFINING SET # 76 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.47 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.513
#1 33.561 3.048 3.048
#2 34.485 3.971 0.924
#3 36.696 6.183 2.212
#4 38.898 8.385 2.202
#5 39.047 8.533 0.148
#6 39.100 8.587 0.054
#7 39.110 8.596 0.009
#8 39.179 8.665 0.069
#9 39.185 8.672 0.006
#10 39.187 8.674 0.002
#11 39.187 8.674 0.000
#12 39.187 8.674 0.000
#13 39.187 8.674 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.513 39.187 8.674
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4813 +2.8176 -6.7727 +0.3406 -0.1147 +0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.4 112.2 4.7 FRAC -0.45 -0.50 0.00 BFAC 0.00
REFINING SET # 77 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 212.8 39.0 220.0 FRAC 0.12 0.51 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.422
#1 31.473 1.051 1.051
#2 33.502 3.080 2.029
#3 34.102 3.680 0.600
#4 34.350 3.928 0.248
#5 34.404 3.982 0.054
#6 34.406 3.984 0.002
#7 34.412 3.990 0.005
#8 34.413 3.991 0.002
#9 34.414 3.992 0.001
#10 34.415 3.993 0.001
#11 34.415 3.993 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.422 34.415 3.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6555 -1.2328 +2.1733 -0.0468 -0.0447 -0.1287 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 BFAC 0.00
REFINING SET # 78 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.3 146.8 121.0 FRAC -0.51 -0.50 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
30.493 45.766 15.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2221 -6.8818 +3.3263 -0.0062 -0.1520 +0.1129 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.8 139.9 119.6 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 79 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.33 -0.51 -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
30.435 32.668 2.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3994 +4.2691 -1.7408 -0.1015 +0.0554 -0.0973 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.3 72.7 192.3 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 80 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.64 -0.47 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.767 31.595 0.828
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2868 +0.2512 -1.0947 +0.0096 -0.0730 +0.1301 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 111.3 11.2 FRAC -0.64 -0.48 0.01 BFAC 0.00
REFINING SET # 81 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.38 0.00 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.315 35.921 5.606
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1542 +1.4730 +2.6306 +0.2941 -0.2115 -0.0742 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.5 46.2 325.6 FRAC -0.37 -0.00 -0.51 BFAC 0.00
REFINING SET # 82 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC 0.34 0.52 -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
29.505 33.154 3.649
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.0372 -0.3890 +1.6130 +0.1159 -0.1580 +0.1087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.3 110.6 3.7 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 83 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 204.8 140.5 124.0 FRAC -0.52 -0.48 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
29.335 45.768 16.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2217 -0.8106 -6.0124 +0.2345 -0.1101 -0.0048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 84 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC -0.10 0.52 -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
29.589 40.998 11.408
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4055 +9.1688 +3.6790 -0.0476 +0.0479 -0.1001 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.3 49.9 214.2 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 85 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC 0.16 0.49 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.959 31.580 1.621
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4983 +1.4856 -0.0299 +0.0151 +0.0068 +0.0355 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.6 108.4 0.9 FRAC 0.16 0.50 -0.01 BFAC 0.00
REFINING SET # 86 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.11 0.54 -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
29.886 32.709 2.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6014 +2.3069 -0.4095 +0.1322 +0.0184 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 104.4 8.6 FRAC 0.11 0.54 -0.00 BFAC 0.00
REFINING SET # 87 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 293.3 91.6 7.0 FRAC -0.17 -0.50 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
30.510 33.264 2.754
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.0415 -2.0880 -1.1086 +0.0431 +0.0255 +0.0595 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 0.01 BFAC 0.00
REFINING SET # 88 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.36 -0.00 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.683 30.519 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3959 -1.0084 -0.4224 -0.0927 -0.0190 +0.0264 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.1 63.3 196.0 FRAC 0.36 -0.00 0.51 BFAC 0.00
REFINING SET # 78 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.3 146.8 121.0 FRAC -0.51 -0.50 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 30.493
#1 40.543 10.051 10.051
#2 41.649 11.156 1.106
#3 45.375 14.882 3.725
#4 45.540 15.047 0.165
#5 45.692 15.199 0.152
#6 45.732 15.239 0.040
#7 45.766 15.273 0.034
#8 45.766 15.273 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.493 45.766 15.273
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2221 -6.8818 +3.3263 -0.0062 -0.1520 +0.1129 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.8 139.9 119.6 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 79 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.33 -0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.435
#1 31.315 0.881 0.881
#2 31.698 1.264 0.383
#3 31.934 1.500 0.236
#4 32.148 1.713 0.213
#5 32.417 1.982 0.269
#6 32.530 2.095 0.113
#7 32.652 2.217 0.122
#8 32.664 2.230 0.013
#9 32.668 2.233 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.435 32.668 2.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3994 +4.2691 -1.7408 -0.1015 +0.0554 -0.0973 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.3 72.7 192.3 FRAC -0.33 -0.50 -0.01 BFAC 0.00
REFINING SET # 80 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.64 -0.47 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.767
#1 31.095 0.328 0.328
#2 31.426 0.660 0.332
#3 31.459 0.693 0.033
#4 31.536 0.770 0.077
#5 31.583 0.817 0.047
#6 31.585 0.819 0.002
#7 31.590 0.823 0.005
#8 31.591 0.824 0.001
#9 31.593 0.827 0.003
#10 31.594 0.828 0.001
#11 31.594 0.828 0.000
#12 31.595 0.828 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.767 31.595 0.828
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2868 +0.2512 -1.0947 +0.0096 -0.0730 +0.1301 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 111.3 11.2 FRAC -0.64 -0.48 0.01 BFAC 0.00
REFINING SET # 81 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC -0.38 0.00 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.315
#1 34.367 4.053 4.053
#2 35.609 5.294 1.242
#3 35.836 5.521 0.227
#4 35.902 5.588 0.067
#5 35.907 5.592 0.005
#6 35.909 5.594 0.002
#7 35.911 5.596 0.002
#8 35.913 5.598 0.001
#9 35.921 5.606 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.315 35.921 5.606
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1542 +1.4730 +2.6306 +0.2941 -0.2115 -0.0742 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.5 46.2 325.6 FRAC -0.37 -0.00 -0.51 BFAC 0.00
REFINING SET # 82 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC 0.34 0.52 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.505
#1 32.256 2.751 2.751
#2 32.786 3.281 0.530
#3 33.033 3.528 0.247
#4 33.060 3.555 0.027
#5 33.137 3.632 0.077
#6 33.153 3.649 0.016
#7 33.154 3.649 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.505 33.154 3.649
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.0372 -0.3890 +1.6130 +0.1159 -0.1580 +0.1087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.3 110.6 3.7 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 83 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 204.8 140.5 124.0 FRAC -0.52 -0.48 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.335
#1 43.503 14.168 14.168
#2 45.129 15.794 1.627
#3 45.429 16.094 0.300
#4 45.702 16.367 0.273
#5 45.738 16.403 0.035
#6 45.757 16.422 0.020
#7 45.767 16.432 0.010
#8 45.768 16.433 0.001
#9 45.768 16.433 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.335 45.768 16.433
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2217 -0.8106 -6.0124 +0.2345 -0.1101 -0.0048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 84 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 215.6 52.0 215.8 FRAC -0.10 0.52 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.589
#1 36.928 7.339 7.339
#2 37.396 7.807 0.468
#3 37.669 8.080 0.273
#4 37.669 8.080 0.000
#5 39.585 9.996 1.916
#6 39.819 10.229 0.233
#7 39.919 10.330 0.100
#8 40.374 10.784 0.455
#9 40.514 10.925 0.140
#10 40.718 11.129 0.204
#11 40.945 11.356 0.227
#12 40.961 11.371 0.015
#13 40.992 11.403 0.032
#14 40.998 11.408 0.005
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.589 40.998 11.408
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4055 +9.1688 +3.6790 -0.0476 +0.0479 -0.1001 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.3 49.9 214.2 FRAC -0.12 0.51 -0.02 BFAC 0.00
REFINING SET # 85 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 107.6 0.7 FRAC 0.16 0.49 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.959
#1 31.237 1.277 1.277
#2 31.438 1.479 0.201
#3 31.541 1.582 0.103
#4 31.560 1.601 0.019
#5 31.566 1.606 0.005
#6 31.567 1.608 0.001
#7 31.573 1.613 0.006
#8 31.579 1.620 0.006
#9 31.580 1.621 0.001
#10 31.580 1.621 0.000
#11 31.580 1.621 0.000
#12 31.580 1.621 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.959 31.580 1.621
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4983 +1.4856 -0.0299 +0.0151 +0.0068 +0.0355 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.6 108.4 0.9 FRAC 0.16 0.50 -0.01 BFAC 0.00
REFINING SET # 86 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.11 0.54 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.886
#1 32.329 2.443 2.443
#2 32.688 2.802 0.359
#3 32.700 2.815 0.013
#4 32.702 2.816 0.002
#5 32.706 2.820 0.004
#6 32.706 2.821 0.001
#7 32.709 2.823 0.003
#8 32.709 2.823 0.000
#9 32.709 2.824 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.886 32.709 2.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6014 +2.3069 -0.4095 +0.1322 +0.0184 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.2 104.4 8.6 FRAC 0.11 0.54 -0.00 BFAC 0.00
REFINING SET # 87 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 293.3 91.6 7.0 FRAC -0.17 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.510
#1 32.896 2.387 2.387
#2 33.228 2.719 0.332
#3 33.256 2.747 0.028
#4 33.262 2.753 0.006
#5 33.263 2.753 0.001
#6 33.263 2.754 0.000
#7 33.264 2.754 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.510 33.264 2.754
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.0415 -2.0880 -1.1086 +0.0431 +0.0255 +0.0595 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 0.01 BFAC 0.00
REFINING SET # 88 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.36 -0.00 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.683
#1 30.428 0.746 0.746
#2 30.483 0.800 0.055
#3 30.505 0.822 0.022
#4 30.516 0.833 0.010
#5 30.519 0.836 0.003
#6 30.519 0.837 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.683 30.519 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3959 -1.0084 -0.4224 -0.0927 -0.0190 +0.0264 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.1 63.3 196.0 FRAC 0.36 -0.00 0.51 BFAC 0.00
REFINING SET # 89 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.09 0.52 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.179 35.412 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9063 -3.9948 -2.6409 -0.2600 -0.2652 -0.3636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.8 196.5 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 90 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.584 34.615 5.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0651 +1.8623 -0.1008 +0.2110 +0.1047 -0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 91 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.13 0.01 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.060 32.054 1.995
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 -1.8501 -1.1883 -0.8508 +0.0203 -0.0849 -0.0384 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.6 50.2 201.8 FRAC 0.13 0.01 0.51 BFAC 0.00
REFINING SET # 92 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC -0.29 -0.26 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
29.620 34.259 4.639
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2456 +0.5832 +1.4843 +0.0468 +0.0116 -0.0471 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.7 100.6 9.1 FRAC -0.29 -0.27 0.15 BFAC 0.00
REFINING SET # 93 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.35 0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.649 33.183 3.533
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4756 +4.2043 -0.7169 -0.2573 +0.0062 -0.0484 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.2 110.7 3.4 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 94 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.48 -0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.874 33.320 4.446
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7717 +0.3982 -2.8537 +0.0780 +0.1191 -0.0727 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.3 44.3 318.6 FRAC -0.35 -0.48 -0.15 BFAC 0.00
REFINING SET # 95 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.24 0.02 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.009 31.038 2.029
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2917 -1.6493 -0.0735 -0.2088 +0.0141 -0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 64.0 196.3 FRAC 0.23 0.02 0.51 BFAC 0.00
REFINING SET # 96 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.11 -0.50 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
28.699 33.391 4.692
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5999 -1.7732 -2.1584 -0.0751 +0.0413 +0.2048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 71.6 189.8 FRAC 0.11 -0.50 0.02 BFAC 0.00
REFINING SET # 97 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.16 0.49 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.561 34.049 4.488
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0562 +2.1586 -0.0473 -0.1311 +0.0542 -0.0563 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 71.1 187.6 FRAC 0.15 0.49 0.50 BFAC 0.00
REFINING SET # 98 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.51 -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
29.882 34.181 4.298
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4420 -1.4919 -0.3891 -0.0046 +0.0068 -0.0050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.2 73.6 194.5 FRAC -0.04 -0.51 -0.00 BFAC 0.00
REFINING SET # 99 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.08 -0.04 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.236 31.674 2.437
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6446 -2.3591 +1.2096 -0.0993 -0.0245 -0.0492 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 197.0 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 89 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.09 0.52 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 29.179
#1 33.051 3.873 3.873
#2 33.840 4.662 0.789
#3 33.886 4.707 0.045
#4 34.481 5.303 0.596
#5 34.810 5.631 0.328
#6 35.228 6.049 0.418
#7 35.373 6.195 0.145
#8 35.381 6.202 0.008
#9 35.388 6.210 0.007
#10 35.399 6.220 0.010
#11 35.410 6.231 0.011
#12 35.411 6.232 0.001
#13 35.411 6.233 0.001
#14 35.412 6.233 0.000
#15 35.412 6.233 0.000
#16 35.412 6.233 0.000
#17 35.412 6.233 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.179 35.412 6.233
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9063 -3.9948 -2.6409 -0.2600 -0.2652 -0.3636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.8 196.5 FRAC -0.11 0.51 -0.01 BFAC 0.00
REFINING SET # 90 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.584
#1 34.089 4.505 4.505
#2 34.523 4.939 0.433
#3 34.564 4.980 0.041
#4 34.601 5.017 0.038
#5 34.609 5.025 0.008
#6 34.613 5.029 0.004
#7 34.615 5.031 0.002
#8 34.615 5.031 0.000
#9 34.615 5.031 0.000
#10 34.615 5.031 0.000
#11 34.615 5.031 0.000
#12 34.615 5.031 0.000
#13 34.615 5.031 0.000
#14 34.615 5.031 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.584 34.615 5.031
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0651 +1.8623 -0.1008 +0.2110 +0.1047 -0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 91 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.13 0.01 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.060
#1 31.683 1.623 1.623
#2 31.866 1.806 0.183
#3 31.968 1.908 0.102
#4 32.014 1.955 0.046
#5 32.036 1.976 0.021
#6 32.039 1.979 0.003
#7 32.041 1.981 0.002
#8 32.047 1.987 0.006
#9 32.047 1.987 0.000
#10 32.048 1.989 0.002
#11 32.054 1.994 0.005
#12 32.054 1.995 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.060 32.054 1.995
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 -1.8501 -1.1883 -0.8508 +0.0203 -0.0849 -0.0384 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.6 50.2 201.8 FRAC 0.13 0.01 0.51 BFAC 0.00
REFINING SET # 92 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC -0.29 -0.26 0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.620
#1 33.481 3.861 3.861
#2 34.053 4.434 0.572
#3 34.228 4.609 0.175
#4 34.230 4.611 0.002
#5 34.247 4.627 0.017
#6 34.247 4.628 0.000
#7 34.249 4.630 0.002
#8 34.254 4.635 0.005
#9 34.257 4.637 0.002
#10 34.259 4.639 0.002
#11 34.259 4.639 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.620 34.259 4.639
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2456 +0.5832 +1.4843 +0.0468 +0.0116 -0.0471 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.7 100.6 9.1 FRAC -0.29 -0.27 0.15 BFAC 0.00
REFINING SET # 93 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.35 0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.649
#1 30.409 0.760 0.760
#2 30.932 1.283 0.523
#3 32.114 2.465 1.182
#4 32.561 2.912 0.447
#5 32.921 3.271 0.359
#6 33.101 3.452 0.181
#7 33.133 3.483 0.031
#8 33.153 3.503 0.020
#9 33.162 3.512 0.009
#10 33.168 3.519 0.006
#11 33.181 3.532 0.013
#12 33.182 3.533 0.001
#13 33.182 3.533 0.000
#14 33.183 3.533 0.000
#15 33.183 3.533 0.000
#16 33.183 3.533 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.649 33.183 3.533
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4756 +4.2043 -0.7169 -0.2573 +0.0062 -0.0484 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.2 110.7 3.4 FRAC 0.34 0.51 0.00 BFAC 0.00
REFINING SET # 94 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.48 -0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.874
#1 32.796 3.922 3.922
#2 33.262 4.388 0.466
#3 33.317 4.443 0.055
#4 33.319 4.445 0.002
#5 33.320 4.446 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.874 33.320 4.446
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7717 +0.3982 -2.8537 +0.0780 +0.1191 -0.0727 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.3 44.3 318.6 FRAC -0.35 -0.48 -0.15 BFAC 0.00
REFINING SET # 95 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.24 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.009
#1 30.747 1.737 1.737
#2 30.939 1.929 0.192
#3 30.969 1.960 0.030
#4 31.004 1.995 0.035
#5 31.035 2.026 0.031
#6 31.037 2.028 0.003
#7 31.038 2.029 0.001
#8 31.038 2.029 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.009 31.038 2.029
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2917 -1.6493 -0.0735 -0.2088 +0.0141 -0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 64.0 196.3 FRAC 0.23 0.02 0.51 BFAC 0.00
REFINING SET # 96 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.11 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.699
#1 30.108 1.409 1.409
#2 33.119 4.420 3.012
#3 33.314 4.615 0.194
#4 33.366 4.666 0.052
#5 33.388 4.689 0.022
#6 33.390 4.691 0.002
#7 33.391 4.692 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.699 33.391 4.692
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5999 -1.7732 -2.1584 -0.0751 +0.0413 +0.2048 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.3 71.6 189.8 FRAC 0.11 -0.50 0.02 BFAC 0.00
REFINING SET # 97 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 59.8 67.9 189.4 FRAC 0.16 0.49 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.561
#1 33.437 3.876 3.876
#2 33.668 4.107 0.231
#3 33.830 4.269 0.161
#4 33.901 4.340 0.072
#5 33.932 4.371 0.031
#6 33.949 4.388 0.016
#7 34.003 4.442 0.054
#8 34.018 4.457 0.016
#9 34.041 4.480 0.023
#10 34.046 4.485 0.004
#11 34.046 4.485 0.000
#12 34.048 4.487 0.002
#13 34.049 4.488 0.001
#14 34.049 4.488 0.000
#15 34.049 4.488 0.000
#16 34.049 4.488 0.000
#17 34.049 4.488 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.561 34.049 4.488
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0562 +2.1586 -0.0473 -0.1311 +0.0542 -0.0563 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 71.1 187.6 FRAC 0.15 0.49 0.50 BFAC 0.00
REFINING SET # 98 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.51 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.882
#1 33.622 3.739 3.739
#2 33.839 3.956 0.217
#3 33.989 4.107 0.150
#4 34.008 4.126 0.019
#5 34.013 4.131 0.006
#6 34.023 4.141 0.010
#7 34.023 4.141 0.000
#8 34.078 4.195 0.055
#9 34.176 4.294 0.099
#10 34.181 4.298 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.882 34.181 4.298
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4420 -1.4919 -0.3891 -0.0046 +0.0068 -0.0050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.2 73.6 194.5 FRAC -0.04 -0.51 -0.00 BFAC 0.00
REFINING SET # 99 OF 175
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.08 -0.04 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.236
#1 31.007 1.771 1.771
#2 31.445 2.208 0.437
#3 31.565 2.329 0.121
#4 31.623 2.387 0.058
#5 31.627 2.391 0.004
#6 31.670 2.433 0.042
#7 31.674 2.437 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.236 31.674 2.437
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6446 -2.3591 +1.2096 -0.0993 -0.0245 -0.0492 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 197.0 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 100 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.7 62.5 192.7 FRAC 0.43 0.46 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.555 32.070 2.515
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 +0.5946 -2.5247 -0.4191 +0.0019 -0.0015 +0.0707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 241.9 62.6 193.1 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 101 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.4 36.7 215.5 FRAC -0.43 -0.45 -0.11 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.358 33.159 3.800
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5708 -1.1439 +0.7155 -0.0605 -0.0505 -0.0315 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 34.3 220.6 FRAC -0.44 -0.45 -0.11 BFAC 0.00
REFINING SET # 102 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.09 -0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.556 31.499 2.943
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 -0.4098 -1.7947 -0.6864 -0.1511 -0.0305 +0.0378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
REFINING SET # 103 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.26 0.01 -0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.829 32.216 3.387
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0636 +2.6273 -1.4853 -0.1239 +0.0243 -0.0180 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.6 59.2 196.8 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 104 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 153.0 44.5 303.1 FRAC 0.11 0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 45.781 17.417
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -11.6448 +2.9312 -1.1740 -0.0841 +0.1569 +0.0402 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.4 46.0 318.6 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 105 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.64 0.00 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.338 33.539 5.201
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5175 -4.5467 +0.6179 -0.1436 -0.0479 +0.0060 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.2 45.8 331.5 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 106 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.14 0.02 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
28.867 31.115 2.248
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2580 -1.6895 -1.2985 -0.1699 -0.1351 -0.0477 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.5 62.9 195.4 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 107 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.9 95.8 356.8 FRAC -0.45 -0.52 -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
28.536 30.311 1.774
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4365 +0.5170 +4.0100 +0.0930 +0.0051 +0.2128 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.8 92.9 360.0 FRAC -0.45 -0.51 -0.00 BFAC 0.00
REFINING SET # 108 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.07 -0.02 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
28.921 31.396 2.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3483 -1.4602 -0.0959 -0.0768 -0.1893 -0.0074 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.2 111.2 12.6 FRAC -0.08 -0.03 0.49 BFAC 0.00
REFINING SET # 109 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.53 0.50 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.851 31.804 2.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2009 -1.7392 -1.4806 -0.2341 +0.0289 -0.1513 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.1 72.3 190.3 FRAC 0.52 0.50 -0.01 BFAC 0.00
REFINING SET # 110 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.21 -0.52 -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
28.831 34.062 5.231
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6162 -2.0708 -2.8130 +0.0357 -0.2189 -0.0876 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.2 45.6 314.6 FRAC -0.22 -0.53 -0.03 BFAC 0.00
REFINING SET # 100 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.7 62.5 192.7 FRAC 0.43 0.46 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 29.555
#1 29.691 0.136 0.136
#2 31.830 2.275 2.139
#3 32.023 2.468 0.194
#4 32.036 2.481 0.012
#5 32.040 2.485 0.005
#6 32.066 2.511 0.026
#7 32.068 2.513 0.002
#8 32.069 2.514 0.001
#9 32.069 2.514 0.000
#10 32.069 2.514 0.000
#11 32.070 2.515 0.000
#12 32.070 2.515 0.000
#13 32.070 2.515 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.555 32.070 2.515
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 +0.5946 -2.5247 -0.4191 +0.0019 -0.0015 +0.0707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 241.9 62.6 193.1 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 101 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 224.4 36.7 215.5 FRAC -0.43 -0.45 -0.11 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.358
#1 32.011 2.653 2.653
#2 33.126 3.768 1.115
#3 33.148 3.789 0.022
#4 33.155 3.797 0.008
#5 33.159 3.800 0.003
#6 33.159 3.800 0.000
#7 33.159 3.800 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.358 33.159 3.800
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5708 -1.1439 +0.7155 -0.0605 -0.0505 -0.0315 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 34.3 220.6 FRAC -0.44 -0.45 -0.11 BFAC 0.00
REFINING SET # 102 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.09 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.556
#1 30.189 1.634 1.634
#2 31.271 2.715 1.082
#3 31.454 2.898 0.183
#4 31.469 2.913 0.015
#5 31.485 2.930 0.017
#6 31.497 2.941 0.012
#7 31.499 2.943 0.002
#8 31.499 2.943 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.556 31.499 2.943
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 -0.4098 -1.7947 -0.6864 -0.1511 -0.0305 +0.0378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
REFINING SET # 103 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC -0.26 0.01 -0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.829
#1 31.382 2.553 2.553
#2 31.861 3.032 0.479
#3 31.942 3.113 0.081
#4 32.185 3.356 0.243
#5 32.203 3.374 0.017
#6 32.209 3.380 0.006
#7 32.212 3.383 0.003
#8 32.215 3.387 0.003
#9 32.216 3.387 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.829 32.216 3.387
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0636 +2.6273 -1.4853 -0.1239 +0.0243 -0.0180 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 234.6 59.2 196.8 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 104 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 153.0 44.5 303.1 FRAC 0.11 0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.364
#1 35.658 7.294 7.294
#2 43.131 14.766 7.472
#3 44.087 15.723 0.957
#4 45.155 16.791 1.068
#5 45.516 17.152 0.361
#6 45.674 17.309 0.158
#7 45.739 17.375 0.065
#8 45.747 17.383 0.008
#9 45.766 17.401 0.019
#10 45.772 17.408 0.007
#11 45.777 17.413 0.005
#12 45.778 17.414 0.001
#13 45.779 17.415 0.001
#14 45.780 17.416 0.001
#15 45.781 17.416 0.000
#16 45.781 17.417 0.000
#17 45.781 17.417 0.000
#18 45.781 17.417 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 45.781 17.417
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -11.6448 +2.9312 -1.1740 -0.0841 +0.1569 +0.0402 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.4 46.0 318.6 FRAC 0.11 0.53 -0.01 BFAC 0.00
REFINING SET # 105 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.0 39.0 328.7 FRAC -0.64 0.00 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.338
#1 29.005 0.668 0.668
#2 32.342 4.004 3.336
#3 32.701 4.363 0.359
#4 33.092 4.755 0.392
#5 33.239 4.901 0.147
#6 33.275 4.938 0.036
#7 33.341 5.003 0.065
#8 33.428 5.090 0.087
#9 33.434 5.097 0.007
#10 33.514 5.176 0.079
#11 33.531 5.194 0.018
#12 33.532 5.194 0.001
#13 33.534 5.196 0.002
#14 33.537 5.199 0.003
#15 33.539 5.201 0.002
#16 33.539 5.201 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.338 33.539 5.201
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5175 -4.5467 +0.6179 -0.1436 -0.0479 +0.0060 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.2 45.8 331.5 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 106 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC 0.14 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.867
#1 30.822 1.955 1.955
#2 30.849 1.982 0.027
#3 31.028 2.161 0.179
#4 31.030 2.163 0.002
#5 31.050 2.183 0.020
#6 31.089 2.222 0.039
#7 31.094 2.226 0.004
#8 31.101 2.233 0.007
#9 31.105 2.238 0.005
#10 31.114 2.247 0.009
#11 31.115 2.248 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.867 31.115 2.248
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.2580 -1.6895 -1.2985 -0.1699 -0.1351 -0.0477 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.5 62.9 195.4 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 107 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.9 95.8 356.8 FRAC -0.45 -0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.536
#1 29.368 0.832 0.832
#2 29.553 1.016 0.184
#3 29.658 1.121 0.105
#4 29.740 1.204 0.083
#5 29.740 1.204 0.000
#6 30.028 1.491 0.287
#7 30.090 1.553 0.062
#8 30.224 1.688 0.135
#9 30.224 1.688 0.000
#10 30.292 1.756 0.068
#11 30.311 1.774 0.018
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.536 30.311 1.774
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4365 +0.5170 +4.0100 +0.0930 +0.0051 +0.2128 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.8 92.9 360.0 FRAC -0.45 -0.51 -0.00 BFAC 0.00
REFINING SET # 108 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.07 -0.02 0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.921
#1 29.922 1.001 1.001
#2 31.023 2.102 1.101
#3 31.167 2.246 0.144
#4 31.342 2.422 0.175
#5 31.353 2.432 0.010
#6 31.377 2.456 0.025
#7 31.395 2.475 0.018
#8 31.396 2.475 0.000
#9 31.396 2.475 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.921 31.396 2.475
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3483 -1.4602 -0.0959 -0.0768 -0.1893 -0.0074 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.2 111.2 12.6 FRAC -0.08 -0.03 0.49 BFAC 0.00
REFINING SET # 109 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.53 0.50 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.851
#1 31.468 2.617 2.617
#2 31.686 2.835 0.218
#3 31.742 2.890 0.055
#4 31.790 2.938 0.048
#5 31.797 2.946 0.007
#6 31.803 2.951 0.006
#7 31.804 2.952 0.001
#8 31.804 2.952 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.851 31.804 2.952
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2009 -1.7392 -1.4806 -0.2341 +0.0289 -0.1513 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.1 72.3 190.3 FRAC 0.52 0.50 -0.01 BFAC 0.00
REFINING SET # 110 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.21 -0.52 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.831
#1 32.508 3.677 3.677
#2 33.609 4.779 1.101
#3 33.979 5.149 0.370
#4 34.051 5.220 0.071
#5 34.055 5.224 0.005
#6 34.060 5.230 0.005
#7 34.061 5.230 0.001
#8 34.061 5.231 0.000
#9 34.062 5.231 0.001
#10 34.062 5.231 0.000
#11 34.062 5.231 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.831 34.062 5.231
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6162 -2.0708 -2.8130 +0.0357 -0.2189 -0.0876 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.2 45.6 314.6 FRAC -0.22 -0.53 -0.03 BFAC 0.00
REFINING SET # 111 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.14 -0.54 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.721 44.321 15.600
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1651 +6.2522 -3.1625 +0.3819 -0.0581 -0.0127 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 75.0 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 112 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.32 -0.50 -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
28.713 32.711 3.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1704 -2.8488 -1.0444 -0.2159 +0.1597 -0.0927 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.9 72.3 190.9 FRAC -0.33 -0.50 -0.00 BFAC 0.00
REFINING SET # 113 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.61 -0.26 -0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.007 34.228 6.221
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 +2.6929 -1.2491 +3.4992 +0.0015 -0.0126 +0.2527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 213.6 31.7 231.8 FRAC -0.61 -0.27 -0.46 BFAC 0.00
REFINING SET # 114 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.22 -0.51 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
28.084 32.202 4.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0513 -1.1818 -1.8262 +0.2075 -0.2818 -0.1459 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
REFINING SET # 115 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.43 0.45 0.11 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.144 32.071 3.927
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0290 -1.4912 +2.2040 -0.0992 +0.2063 +0.2262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 116 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 330.5 44.4 307.9 FRAC 0.01 -0.02 -0.49 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.203 40.909 12.706
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 -7.9251 +0.2456 -0.4217 -0.1228 +0.1457 +0.0966 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 117 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.62 0.51 0.49 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.257 30.591 2.333
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5880 +0.4189 -2.4014 +0.0547 +0.0401 +0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 70.3 193.4 FRAC 0.63 0.51 0.49 BFAC 0.00
REFINING SET # 118 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 FRAC -0.07 -0.53 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
28.898 43.709 14.811
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 +3.6229 -6.0081 +0.7597 +0.3502 -0.0720 +0.0109 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 119 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.31 0.28 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.307 29.143 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0464 +0.7146 +0.1495 +0.0515 -0.0563 -0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 71.8 195.5 FRAC -0.04 -0.31 0.28 BFAC 0.00
REFINING SET # 120 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.39 -0.03 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
28.447 39.939 11.492
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 +3.8315 +6.8748 -3.0238 +0.0816 -0.0788 -0.1057 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.0 73.9 189.9 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 121 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.60 -0.50 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.778 29.813 2.035
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0792 -1.0164 +1.6602 +0.1553 -0.0468 -0.0761 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.9 139.6 119.7 FRAC -0.60 -0.50 0.01 BFAC 0.00
REFINING SET # 111 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.14 -0.54 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.721
#1 40.068 11.346 11.346
#2 40.508 11.786 0.440
#3 43.886 15.165 3.378
#4 44.304 15.583 0.418
#5 44.316 15.595 0.012
#6 44.317 15.595 0.000
#7 44.317 15.595 0.000
#8 44.318 15.597 0.001
#9 44.321 15.599 0.003
#10 44.321 15.600 0.000
#11 44.321 15.600 0.000
#12 44.321 15.600 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.721 44.321 15.600
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1651 +6.2522 -3.1625 +0.3819 -0.0581 -0.0127 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 75.0 189.4 FRAC -0.11 -0.53 0.01 BFAC 0.00
REFINING SET # 112 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC -0.32 -0.50 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.713
#1 31.784 3.071 3.071
#2 32.273 3.560 0.489
#3 32.443 3.730 0.170
#4 32.527 3.813 0.083
#5 32.610 3.896 0.083
#6 32.623 3.910 0.013
#7 32.664 3.950 0.041
#8 32.684 3.970 0.020
#9 32.694 3.981 0.010
#10 32.711 3.997 0.017
#11 32.711 3.998 0.000
#12 32.711 3.998 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.713 32.711 3.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1704 -2.8488 -1.0444 -0.2159 +0.1597 -0.0927 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.9 72.3 190.9 FRAC -0.33 -0.50 -0.00 BFAC 0.00
REFINING SET # 113 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.61 -0.26 -0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.007
#1 32.110 4.103 4.103
#2 34.023 6.017 1.914
#3 34.099 6.092 0.075
#4 34.202 6.195 0.103
#5 34.222 6.215 0.021
#6 34.224 6.217 0.002
#7 34.224 6.217 0.000
#8 34.227 6.220 0.003
#9 34.227 6.220 0.000
#10 34.228 6.221 0.000
#11 34.228 6.221 0.000
#12 34.228 6.221 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.007 34.228 6.221
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 +2.6929 -1.2491 +3.4992 +0.0015 -0.0126 +0.2527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 213.6 31.7 231.8 FRAC -0.61 -0.27 -0.46 BFAC 0.00
REFINING SET # 114 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 46.2 44.1 214.8 FRAC -0.22 -0.51 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.084
#1 30.912 2.828 2.828
#2 31.818 3.734 0.906
#3 31.999 3.915 0.181
#4 32.140 4.056 0.141
#5 32.180 4.096 0.040
#6 32.202 4.118 0.022
#7 32.202 4.118 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.084 32.202 4.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0513 -1.1818 -1.8262 +0.2075 -0.2818 -0.1459 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
REFINING SET # 115 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.43 0.45 0.11 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.144
#1 29.066 0.921 0.921
#2 31.069 2.924 2.003
#3 31.440 3.296 0.372
#4 31.561 3.417 0.121
#5 31.671 3.527 0.110
#6 31.671 3.527 0.000
#7 31.799 3.654 0.128
#8 32.017 3.873 0.219
#9 32.054 3.909 0.036
#10 32.071 3.927 0.018
#11 32.071 3.927 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.144 32.071 3.927
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.0290 -1.4912 +2.2040 -0.0992 +0.2063 +0.2262 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
REFINING SET # 116 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 330.5 44.4 307.9 FRAC 0.01 -0.02 -0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.203
#1 39.249 11.045 11.045
#2 40.403 12.199 1.154
#3 40.764 12.560 0.361
#4 40.868 12.665 0.104
#5 40.896 12.693 0.028
#6 40.899 12.696 0.003
#7 40.905 12.702 0.006
#8 40.905 12.702 0.000
#9 40.905 12.702 0.000
#10 40.906 12.702 0.000
#11 40.906 12.703 0.000
#12 40.906 12.703 0.000
#13 40.909 12.706 0.003
#14 40.909 12.706 0.000
#15 40.909 12.706 0.000
#16 40.909 12.706 0.000
#17 40.909 12.706 0.000
#18 40.909 12.706 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.203 40.909 12.706
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 -7.9251 +0.2456 -0.4217 -0.1228 +0.1457 +0.0966 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
REFINING SET # 117 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.62 0.51 0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.257
#1 30.340 2.082 2.082
#2 30.544 2.287 0.205
#3 30.584 2.327 0.040
#4 30.590 2.333 0.006
#5 30.591 2.333 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.257 30.591 2.333
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5880 +0.4189 -2.4014 +0.0547 +0.0401 +0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 70.3 193.4 FRAC 0.63 0.51 0.49 BFAC 0.00
REFINING SET # 118 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 FRAC -0.07 -0.53 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.898
#1 41.532 12.634 12.634
#2 43.366 14.468 1.834
#3 43.539 14.640 0.173
#4 43.697 14.799 0.158
#5 43.701 14.803 0.004
#6 43.706 14.808 0.005
#7 43.708 14.810 0.001
#8 43.708 14.810 0.000
#9 43.709 14.811 0.001
#10 43.709 14.811 0.000
#11 43.709 14.811 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.898 43.709 14.811
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 +3.6229 -6.0081 +0.7597 +0.3502 -0.0720 +0.0109 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 119 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC -0.04 -0.31 0.28 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.307
#1 28.637 0.331 0.331
#2 29.116 0.810 0.479
#3 29.133 0.826 0.017
#4 29.142 0.835 0.009
#5 29.143 0.836 0.001
#6 29.143 0.837 0.000
#7 29.143 0.837 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.307 29.143 0.837
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0464 +0.7146 +0.1495 +0.0515 -0.0563 -0.0449 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 71.8 195.5 FRAC -0.04 -0.31 0.28 BFAC 0.00
REFINING SET # 120 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.39 -0.03 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.447
#1 35.872 7.426 7.426
#2 38.058 9.611 2.186
#3 38.829 10.382 0.771
#4 39.655 11.209 0.827
#5 39.802 11.355 0.146
#6 39.903 11.457 0.102
#7 39.939 11.492 0.036
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.447 39.939 11.492
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 +3.8315 +6.8748 -3.0238 +0.0816 -0.0788 -0.1057 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.0 73.9 189.9 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 121 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.60 -0.50 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.778
#1 29.153 1.376 1.376
#2 29.744 1.966 0.591
#3 29.783 2.006 0.039
#4 29.788 2.010 0.005
#5 29.810 2.032 0.021
#6 29.811 2.033 0.001
#7 29.811 2.033 0.000
#8 29.812 2.035 0.002
#9 29.813 2.035 0.000
#10 29.813 2.035 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.778 29.813 2.035
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0792 -1.0164 +1.6602 +0.1553 -0.0468 -0.0761 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.9 139.6 119.7 FRAC -0.60 -0.50 0.01 BFAC 0.00
REFINING SET # 122 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.64 0.00 -0.51 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.452 33.501 5.049
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6753 +3.8911 -1.0561 -0.0783 -0.1968 -0.0872 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.3 45.4 331.7 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 123 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 114.9 15.8 FRAC -0.33 -0.03 -0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.221 36.074 7.854
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7148 +4.7613 +2.2367 +0.2720 -0.0572 +0.0305 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 122.6 111.2 15.3 FRAC -0.32 -0.02 -0.52 BFAC 0.00
REFINING SET # 124 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.22 -0.15 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
28.267 31.312 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2079 -3.1158 +1.3208 +0.1517 -0.0003 -0.0209 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.0 74.2 192.7 FRAC 0.22 -0.15 0.19 BFAC 0.00
REFINING SET # 125 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.19 0.53 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
28.146 42.287 14.142
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.0968 -2.6491 -4.8331 +0.3332 -0.0325 -0.1641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 126 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.07 0.50 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 34.149 5.936
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7540 +2.2606 +0.9122 +0.2004 +0.0636 +0.1018 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.7 113.8 7.0 FRAC 0.09 0.51 0.51 BFAC 0.00
REFINING SET # 127 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.03 -0.41 -0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.495 28.868 0.373
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8410 +0.8070 -0.4461 +0.0565 -0.0344 +0.0258 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.8 110.6 11.6 FRAC -0.02 -0.41 -0.23 BFAC 0.00
REFINING SET # 128 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.52 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.899 30.944 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0850 -1.6721 -1.0414 +0.0232 +0.1109 +0.1202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.4 46.2 318.5 FRAC -0.35 -0.51 -0.01 BFAC 0.00
REFINING SET # 129 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 338.8 148.9 68.8 FRAC -0.61 -0.30 -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
27.931 35.419 7.489
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 -0.4282 +3.4025 -2.9180 +0.1388 -0.1587 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 335.9 152.7 64.2 FRAC -0.61 -0.31 -0.01 BFAC 0.00
REFINING SET # 130 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 137.4 143.0 FRAC -0.37 0.00 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.965 30.985 3.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0951 -0.7213 +0.0060 +0.1898 +0.0808 -0.0204 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 223.3 135.1 146.1 FRAC -0.36 0.01 -0.51 BFAC 0.00
REFINING SET # 131 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.50 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.973 31.611 3.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7075 -1.8173 +2.0953 +0.1060 +0.0023 +0.0235 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.2 138.6 120.5 FRAC -0.50 -0.01 -0.51 BFAC 0.00
REFINING SET # 132 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 134.3 35.3 FRAC 0.28 -0.01 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.908 42.578 14.670
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +8.0994 +0.3325 +2.1089 -0.1029 -0.0239 -0.1182 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.3 126.4 31.6 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 122 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 51.0 334.2 FRAC -0.64 0.00 -0.51 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.452
#1 31.537 3.084 3.084
#2 32.440 3.988 0.904
#3 33.375 4.923 0.935
#4 33.446 4.993 0.071
#5 33.470 5.017 0.024
#6 33.480 5.028 0.011
#7 33.495 5.043 0.015
#8 33.498 5.046 0.003
#9 33.499 5.047 0.001
#10 33.500 5.048 0.001
#11 33.501 5.049 0.001
#12 33.501 5.049 0.000
#13 33.501 5.049 0.000
#14 33.501 5.049 0.000
#15 33.501 5.049 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.452 33.501 5.049
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6753 +3.8911 -1.0561 -0.0783 -0.1968 -0.0872 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.3 45.4 331.7 FRAC -0.65 -0.00 -0.51 BFAC 0.00
REFINING SET # 123 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.4 114.9 15.8 FRAC -0.33 -0.03 -0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.221
#1 31.810 3.589 3.589
#2 33.660 5.439 1.850
#3 35.025 6.805 1.365
#4 35.380 7.159 0.355
#5 35.952 7.731 0.572
#6 36.002 7.782 0.050
#7 36.053 7.832 0.051
#8 36.067 7.847 0.014
#9 36.069 7.848 0.001
#10 36.069 7.849 0.001
#11 36.070 7.849 0.001
#12 36.071 7.851 0.001
#13 36.071 7.851 0.000
#14 36.073 7.852 0.002
#15 36.073 7.852 0.000
#16 36.074 7.854 0.001
#17 36.074 7.854 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.221 36.074 7.854
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7148 +4.7613 +2.2367 +0.2720 -0.0572 +0.0305 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 122.6 111.2 15.3 FRAC -0.32 -0.02 -0.52 BFAC 0.00
REFINING SET # 124 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.22 -0.15 0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.267
#1 30.738 2.472 2.472
#2 30.871 2.604 0.133
#3 31.010 2.744 0.140
#4 31.010 2.744 0.000
#5 31.214 2.948 0.204
#6 31.281 3.014 0.066
#7 31.295 3.029 0.015
#8 31.311 3.044 0.016
#9 31.311 3.045 0.000
#10 31.312 3.045 0.000
#11 31.312 3.045 0.000
#12 31.312 3.045 0.000
#13 31.312 3.045 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.267 31.312 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2079 -3.1158 +1.3208 +0.1517 -0.0003 -0.0209 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.0 74.2 192.7 FRAC 0.22 -0.15 0.19 BFAC 0.00
REFINING SET # 125 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.19 0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.146
#1 33.332 5.187 5.187
#2 35.583 7.437 2.250
#3 40.816 12.671 5.234
#4 41.019 12.873 0.203
#5 42.126 13.980 1.107
#6 42.208 14.062 0.082
#7 42.248 14.102 0.040
#8 42.257 14.112 0.009
#9 42.278 14.132 0.021
#10 42.281 14.136 0.003
#11 42.285 14.139 0.004
#12 42.285 14.140 0.001
#13 42.287 14.141 0.001
#14 42.287 14.141 0.000
#15 42.287 14.142 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.146 42.287 14.142
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.0968 -2.6491 -4.8331 +0.3332 -0.0325 -0.1641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
REFINING SET # 126 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 118.0 8.3 FRAC 0.07 0.50 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.213
#1 33.775 5.562 5.562
#2 34.077 5.864 0.302
#3 34.127 5.914 0.050
#4 34.144 5.932 0.017
#5 34.145 5.932 0.000
#6 34.147 5.934 0.002
#7 34.148 5.935 0.001
#8 34.149 5.936 0.001
#9 34.149 5.936 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 34.149 5.936
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7540 +2.2606 +0.9122 +0.2004 +0.0636 +0.1018 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.7 113.8 7.0 FRAC 0.09 0.51 0.51 BFAC 0.00
REFINING SET # 127 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.03 -0.41 -0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.495
#1 28.742 0.247 0.247
#2 28.801 0.307 0.059
#3 28.822 0.328 0.021
#4 28.822 0.328 0.000
#5 28.849 0.354 0.026
#6 28.856 0.361 0.007
#7 28.860 0.365 0.004
#8 28.862 0.367 0.002
#9 28.864 0.370 0.002
#10 28.866 0.371 0.001
#11 28.867 0.372 0.001
#12 28.868 0.373 0.001
#13 28.868 0.373 0.000
#14 28.868 0.373 0.000
#15 28.868 0.373 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.495 28.868 0.373
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8410 +0.8070 -0.4461 +0.0565 -0.0344 +0.0258 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.8 110.6 11.6 FRAC -0.02 -0.41 -0.23 BFAC 0.00
REFINING SET # 128 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.35 -0.52 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.899
#1 30.506 2.607 2.607
#2 30.916 3.017 0.410
#3 30.944 3.045 0.028
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.899 30.944 3.045
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0850 -1.6721 -1.0414 +0.0232 +0.1109 +0.1202 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.4 46.2 318.5 FRAC -0.35 -0.51 -0.01 BFAC 0.00
REFINING SET # 129 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 338.8 148.9 68.8 FRAC -0.61 -0.30 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.931
#1 32.932 5.002 5.002
#2 32.933 5.003 0.001
#3 34.940 7.010 2.007
#4 35.261 7.331 0.321
#5 35.361 7.430 0.100
#6 35.371 7.441 0.010
#7 35.394 7.463 0.023
#8 35.417 7.487 0.023
#9 35.418 7.488 0.001
#10 35.419 7.488 0.000
#11 35.419 7.488 0.000
#12 35.419 7.489 0.000
#13 35.419 7.489 0.000
#14 35.419 7.489 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.931 35.419 7.489
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 -0.4282 +3.4025 -2.9180 +0.1388 -0.1587 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 335.9 152.7 64.2 FRAC -0.61 -0.31 -0.01 BFAC 0.00
REFINING SET # 130 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 137.4 143.0 FRAC -0.37 0.00 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.965
#1 28.348 0.383 0.383
#2 30.145 2.181 1.797
#3 30.890 2.926 0.745
#4 30.922 2.958 0.032
#5 30.958 2.993 0.036
#6 30.982 3.017 0.024
#7 30.984 3.019 0.002
#8 30.984 3.019 0.000
#9 30.984 3.020 0.000
#10 30.985 3.020 0.000
#11 30.985 3.020 0.000
#12 30.985 3.020 0.000
#13 30.985 3.020 0.000
#14 30.985 3.020 0.000
#15 30.985 3.020 0.000
#16 30.985 3.020 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.965 30.985 3.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0951 -0.7213 +0.0060 +0.1898 +0.0808 -0.0204 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 223.3 135.1 146.1 FRAC -0.36 0.01 -0.51 BFAC 0.00
REFINING SET # 131 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.8 140.8 117.8 FRAC -0.50 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.973
#1 31.544 3.571 3.571
#2 31.575 3.602 0.031
#3 31.582 3.609 0.008
#4 31.606 3.633 0.024
#5 31.609 3.636 0.004
#6 31.611 3.638 0.001
#7 31.611 3.638 0.000
#8 31.611 3.638 0.000
#9 31.611 3.638 0.000
#10 31.611 3.638 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.973 31.611 3.638
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7075 -1.8173 +2.0953 +0.1060 +0.0023 +0.0235 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.2 138.6 120.5 FRAC -0.50 -0.01 -0.51 BFAC 0.00
REFINING SET # 132 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 131.6 134.3 35.3 FRAC 0.28 -0.01 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.908
#1 41.159 13.250 13.250
#2 42.412 14.504 1.253
#3 42.505 14.597 0.093
#4 42.552 14.643 0.047
#5 42.554 14.646 0.003
#6 42.573 14.665 0.019
#7 42.574 14.666 0.001
#8 42.577 14.668 0.003
#9 42.577 14.669 0.001
#10 42.578 14.669 0.000
#11 42.578 14.669 0.000
#12 42.578 14.670 0.000
#13 42.578 14.670 0.000
#14 42.578 14.670 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.908 42.578 14.670
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +8.0994 +0.3325 +2.1089 -0.1029 -0.0239 -0.1182 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 128.3 126.4 31.6 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 133 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC -0.20 -0.51 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
28.067 37.694 9.628
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8230 -0.5125 +4.4192 -0.0835 +0.0182 -0.1931 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -0.00 BFAC 0.00
REFINING SET # 134 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.27 0.01 -0.48 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.693 31.858 4.165
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3258 -0.9522 -2.2716 -0.0846 -0.0901 +0.2050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.5 60.7 195.0 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 135 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.35 0.50 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
28.011 33.302 5.291
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7567 -4.3876 +1.4917 -0.4299 +0.0713 +0.1485 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.0 46.8 319.6 FRAC 0.33 0.50 0.00 BFAC 0.00
REFINING SET # 136 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.110 34.615 6.505
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0802 -4.7470 +0.6410 +0.2916 -0.0394 +0.0919 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 137 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 0.49 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.368 33.019 4.651
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 -2.2608 +3.1227 -1.1029 -0.1596 -0.2827 -0.0816 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 114.1 111.7 10.9 FRAC 0.01 0.48 -0.02 BFAC 0.00
REFINING SET # 138 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.10 -0.49 -0.49 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.103 33.151 5.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0301 -0.5360 -2.4145 +0.4826 -0.1185 -0.0520 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.9 45.2 318.5 FRAC 0.12 -0.51 -0.49 BFAC 0.00
REFINING SET # 139 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 58.2 126.9 169.0 FRAC -0.22 -0.53 -0.16 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.651 33.193 5.542
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.2197 +1.4190 +0.0421 -0.0193 +0.1363 +0.1773 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 57.3 131.0 166.8 FRAC -0.22 -0.52 -0.16 BFAC 0.00
REFINING SET # 140 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.771 34.615 6.844
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1383 +0.5693 -1.2303 +0.1195 +0.1172 +0.0024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 141 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.13 0.02 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.289 31.018 2.728
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6026 +3.3291 -1.3486 +0.0719 +0.0045 -0.0723 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 61.6 195.5 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 142 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 229.4 138.4 145.8 FRAC -0.52 -0.49 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
27.110 45.760 18.651
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 +16.4431 -5.0019 -2.2834 +0.2881 -0.2309 +0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 143 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.37 0.11 0.37 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.440 33.265 5.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2744 -1.4500 -2.0804 +0.1372 -0.0229 -0.0589 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.8 77.0 187.5 FRAC 0.37 0.11 0.37 BFAC 0.00
REFINING SET # 133 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC -0.20 -0.51 0.01 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 28.067
#1 33.971 5.905 5.905
#2 36.466 8.399 2.494
#3 37.535 9.468 1.069
#4 37.679 9.612 0.144
#5 37.687 9.621 0.008
#6 37.690 9.623 0.003
#7 37.694 9.627 0.004
#8 37.694 9.627 0.000
#9 37.694 9.628 0.000
#10 37.694 9.628 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.067 37.694 9.628
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8230 -0.5125 +4.4192 -0.0835 +0.0182 -0.1931 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -0.00 BFAC 0.00
REFINING SET # 134 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 237.1 63.9 195.9 FRAC -0.27 0.01 -0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.693
#1 31.451 3.758 3.758
#2 31.472 3.779 0.021
#3 31.769 4.076 0.297
#4 31.806 4.113 0.037
#5 31.836 4.143 0.030
#6 31.855 4.162 0.019
#7 31.857 4.164 0.002
#8 31.858 4.165 0.001
#9 31.858 4.165 0.000
#10 31.858 4.165 0.000
#11 31.858 4.165 0.000
#12 31.858 4.165 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.693 31.858 4.165
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3258 -0.9522 -2.2716 -0.0846 -0.0901 +0.2050 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.5 60.7 195.0 FRAC -0.27 0.01 -0.47 BFAC 0.00
REFINING SET # 135 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 132.9 42.4 319.5 FRAC 0.35 0.50 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.011
#1 31.586 3.575 3.575
#2 32.800 4.789 1.214
#3 33.171 5.160 0.371
#4 33.254 5.243 0.083
#5 33.301 5.290 0.047
#6 33.302 5.291 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.011 33.302 5.291
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7567 -4.3876 +1.4917 -0.4299 +0.0713 +0.1485 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.0 46.8 319.6 FRAC 0.33 0.50 0.00 BFAC 0.00
REFINING SET # 136 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 40.9 324.2 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.110
#1 32.662 4.552 4.552
#2 34.346 6.236 1.684
#3 34.513 6.403 0.167
#4 34.599 6.489 0.086
#5 34.610 6.500 0.011
#6 34.614 6.504 0.005
#7 34.615 6.505 0.000
#8 34.615 6.505 0.000
#9 34.615 6.505 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.110 34.615 6.505
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0802 -4.7470 +0.6410 +0.2916 -0.0394 +0.0919 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 137 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.03 0.49 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.368
#1 28.425 0.056 0.056
#2 31.529 3.160 3.104
#3 32.567 4.199 1.038
#4 32.968 4.600 0.401
#5 33.003 4.634 0.034
#6 33.012 4.644 0.009
#7 33.018 4.649 0.006
#8 33.019 4.650 0.001
#9 33.019 4.651 0.000
#10 33.019 4.651 0.000
#11 33.019 4.651 0.000
#12 33.019 4.651 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.368 33.019 4.651
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 -2.2608 +3.1227 -1.1029 -0.1596 -0.2827 -0.0816 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 114.1 111.7 10.9 FRAC 0.01 0.48 -0.02 BFAC 0.00
REFINING SET # 138 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.10 -0.49 -0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.103
#1 31.160 3.057 3.057
#2 32.396 4.293 1.236
#3 32.602 4.499 0.206
#4 33.049 4.946 0.447
#5 33.073 4.970 0.024
#6 33.089 4.986 0.016
#7 33.099 4.996 0.010
#8 33.099 4.996 0.000
#9 33.128 5.024 0.028
#10 33.143 5.040 0.016
#11 33.149 5.046 0.006
#12 33.150 5.047 0.001
#13 33.151 5.047 0.001
#14 33.151 5.048 0.000
#15 33.151 5.048 0.000
#16 33.151 5.048 0.000
#17 33.151 5.048 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.103 33.151 5.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.0301 -0.5360 -2.4145 +0.4826 -0.1185 -0.0520 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.9 45.2 318.5 FRAC 0.12 -0.51 -0.49 BFAC 0.00
REFINING SET # 139 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 58.2 126.9 169.0 FRAC -0.22 -0.53 -0.16 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.651
#1 32.390 4.739 4.739
#2 32.962 5.311 0.572
#3 33.129 5.478 0.168
#4 33.161 5.510 0.031
#5 33.185 5.534 0.024
#6 33.188 5.537 0.003
#7 33.192 5.541 0.005
#8 33.193 5.542 0.000
#9 33.193 5.542 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.651 33.193 5.542
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.2197 +1.4190 +0.0421 -0.0193 +0.1363 +0.1773 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 57.3 131.0 166.8 FRAC -0.22 -0.52 -0.16 BFAC 0.00
REFINING SET # 140 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC 0.25 -0.01 -0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.771
#1 34.334 6.563 6.563
#2 34.515 6.745 0.182
#3 34.611 6.840 0.095
#4 34.613 6.842 0.002
#5 34.613 6.843 0.001
#6 34.615 6.844 0.002
#7 34.615 6.844 0.000
#8 34.615 6.844 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.771 34.615 6.844
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1383 +0.5693 -1.2303 +0.1195 +0.1172 +0.0024 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 BFAC 0.00
REFINING SET # 141 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.13 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.289
#1 29.369 1.079 1.079
#2 30.348 2.059 0.979
#3 30.707 2.418 0.359
#4 30.889 2.599 0.182
#5 30.955 2.666 0.066
#6 30.996 2.707 0.041
#7 31.014 2.725 0.018
#8 31.018 2.728 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.289 31.018 2.728
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6026 +3.3291 -1.3486 +0.0719 +0.0045 -0.0723 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 61.6 195.5 FRAC 0.14 0.01 0.51 BFAC 0.00
REFINING SET # 142 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 229.4 138.4 145.8 FRAC -0.52 -0.49 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.110
#1 32.400 5.290 5.290
#2 33.526 6.416 1.126
#3 39.198 12.089 5.673
#4 39.198 12.089 0.000
#5 43.704 16.594 4.506
#6 45.336 18.226 1.632
#7 45.676 18.566 0.340
#8 45.760 18.650 0.084
#9 45.760 18.651 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.110 45.760 18.651
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 +16.4431 -5.0019 -2.2834 +0.2881 -0.2309 +0.0094 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.9 139.9 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
REFINING SET # 143 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.37 0.11 0.37 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.440
#1 32.471 5.030 5.030
#2 33.034 5.594 0.563
#3 33.225 5.785 0.191
#4 33.259 5.819 0.034
#5 33.265 5.824 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.440 33.265 5.824
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2744 -1.4500 -2.0804 +0.1372 -0.0229 -0.0589 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.8 77.0 187.5 FRAC 0.37 0.11 0.37 BFAC 0.00
REFINING SET # 144 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.24 -0.03 -0.52 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
27.962 34.803 6.841
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 +1.9777 +1.7547 +1.3720 +0.3380 +0.1952 -0.2794 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.4 45.2 323.1 FRAC 0.26 -0.02 -0.53 BFAC 0.00
REFINING SET # 145 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.2 130.0 28.8 FRAC 0.28 -0.01 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.893 42.614 15.721
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9100 +6.0340 +8.6977 -0.0030 -0.1593 -0.2394 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 146 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.2 130.0 28.8 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.962 45.944 18.982
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 +5.8144 +4.7296 -4.7192 -0.1121 -0.0539 +0.1226 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 147 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.69 0.00 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.355 33.412 6.057
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7520 -1.2921 -3.4247 -0.6193 +0.0524 +0.1213 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 72.0 188.2 FRAC 0.67 0.01 0.52 BFAC 0.00
REFINING SET # 148 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 330.5 44.4 307.9 FRAC -0.05 -0.52 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
27.672 43.709 16.037
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.3667 +2.9280 -3.1957 -0.0958 -0.0317 -0.0036 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 149 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.2 80.3 186.8 FRAC 0.31 0.30 0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.823 30.748 3.925
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.2643 -0.7732 -0.6667 -0.0121 +0.1106 -0.0217 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.3 76.1 187.9 FRAC 0.31 0.31 0.23 BFAC 0.00
REFINING SET # 150 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC -0.38 0.04 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.823 41.624 14.802
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.0556 +3.3433 +2.4849 -0.3547 -0.1355 -0.1730 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.2 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 151 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.41 0.01 0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.288 30.699 3.411
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9669 +0.6778 -2.5758 -0.1227 -0.0288 -0.2200 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.7 71.5 192.6 FRAC 0.40 0.01 0.51 BFAC 0.00
REFINING SET # 152 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.55 0.02 -0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.237 29.923 2.686
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 +0.3993 +1.6848 +2.3643 +0.0101 +0.2422 +0.0525 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.8 69.0 189.7 FRAC -0.54 0.03 -0.50 BFAC 0.00
REFINING SET # 153 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.15 -0.52 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
26.784 28.652 1.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2887 -0.0857 -1.1881 +0.0299 +0.0969 +0.0906 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.1 69.8 185.7 FRAC -0.14 -0.51 0.02 BFAC 0.00
REFINING SET # 154 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.15 -0.04 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
27.745 29.495 1.750
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6111 -1.6098 -1.3266 +0.0477 +0.0585 -0.0943 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.3 69.5 195.4 FRAC 0.15 -0.04 0.50 BFAC 0.00
REFINING SET # 144 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.0 47.9 323.5 FRAC 0.24 -0.03 -0.52 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 27.962
#1 32.623 4.661 4.661
#2 33.196 5.234 0.573
#3 34.112 6.150 0.916
#4 34.619 6.657 0.507
#5 34.730 6.769 0.111
#6 34.764 6.802 0.034
#7 34.789 6.827 0.025
#8 34.797 6.835 0.008
#9 34.801 6.839 0.004
#10 34.801 6.839 0.000
#11 34.802 6.840 0.001
#12 34.802 6.840 0.000
#13 34.803 6.841 0.000
#14 34.803 6.841 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.962 34.803 6.841
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 +1.9777 +1.7547 +1.3720 +0.3380 +0.1952 -0.2794 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.4 45.2 323.1 FRAC 0.26 -0.02 -0.53 BFAC 0.00
REFINING SET # 145 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.2 130.0 28.8 FRAC 0.28 -0.01 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.893
#1 41.037 14.144 14.144
#2 41.412 14.519 0.376
#3 41.540 14.647 0.128
#4 41.840 14.947 0.300
#5 42.212 15.319 0.372
#6 42.230 15.337 0.018
#7 42.517 15.624 0.287
#8 42.572 15.679 0.055
#9 42.591 15.698 0.019
#10 42.597 15.704 0.006
#11 42.597 15.704 0.000
#12 42.606 15.713 0.009
#13 42.607 15.714 0.001
#14 42.611 15.718 0.004
#15 42.613 15.720 0.002
#16 42.614 15.721 0.001
#17 42.614 15.721 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.893 42.614 15.721
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9100 +6.0340 +8.6977 -0.0030 -0.1593 -0.2394 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
REFINING SET # 146 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.2 130.0 28.8 FRAC 0.04 0.51 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.962
#1 42.076 15.114 15.114
#2 44.264 17.303 2.188
#3 45.231 18.270 0.967
#4 45.412 18.450 0.180
#5 45.658 18.697 0.246
#6 45.793 18.831 0.135
#7 45.930 18.968 0.137
#8 45.932 18.971 0.002
#9 45.935 18.973 0.002
#10 45.939 18.977 0.004
#11 45.940 18.978 0.001
#12 45.943 18.981 0.003
#13 45.943 18.981 0.000
#14 45.944 18.982 0.000
#15 45.944 18.982 0.000
#16 45.944 18.982 0.000
#17 45.944 18.982 0.000
#18 45.944 18.982 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.962 45.944 18.982
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 +5.8144 +4.7296 -4.7192 -0.1121 -0.0539 +0.1226 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
REFINING SET # 147 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.69 0.00 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.355
#1 30.019 2.664 2.664
#2 30.675 3.319 0.656
#3 32.895 5.540 2.220
#4 33.111 5.756 0.216
#5 33.249 5.894 0.138
#6 33.336 5.981 0.087
#7 33.384 6.028 0.048
#8 33.400 6.045 0.016
#9 33.407 6.052 0.007
#10 33.408 6.053 0.001
#11 33.409 6.054 0.001
#12 33.411 6.056 0.002
#13 33.412 6.057 0.001
#14 33.412 6.057 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.355 33.412 6.057
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7520 -1.2921 -3.4247 -0.6193 +0.0524 +0.1213 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 72.0 188.2 FRAC 0.67 0.01 0.52 BFAC 0.00
REFINING SET # 148 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 330.5 44.4 307.9 FRAC -0.05 -0.52 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.672
#1 41.248 13.576 13.576
#2 43.400 15.727 2.151
#3 43.663 15.991 0.264
#4 43.680 16.008 0.017
#5 43.702 16.030 0.022
#6 43.707 16.035 0.005
#7 43.708 16.035 0.000
#8 43.708 16.036 0.001
#9 43.709 16.037 0.001
#10 43.709 16.037 0.000
#11 43.709 16.037 0.000
#12 43.709 16.037 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.672 43.709 16.037
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.3667 +2.9280 -3.1957 -0.0958 -0.0317 -0.0036 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.6 44.1 316.1 FRAC -0.05 -0.53 0.01 BFAC 0.00
REFINING SET # 149 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.2 80.3 186.8 FRAC 0.31 0.30 0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.823
#1 28.669 1.846 1.846
#2 30.227 3.405 1.558
#3 30.621 3.798 0.394
#4 30.688 3.865 0.067
#5 30.720 3.897 0.032
#6 30.730 3.908 0.010
#7 30.743 3.921 0.013
#8 30.748 3.925 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.823 30.748 3.925
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.2643 -0.7732 -0.6667 -0.0121 +0.1106 -0.0217 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.3 76.1 187.9 FRAC 0.31 0.31 0.23 BFAC 0.00
REFINING SET # 150 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC -0.38 0.04 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.823
#1 37.549 10.726 10.726
#2 39.529 12.706 1.980
#3 40.923 14.100 1.394
#4 41.474 14.652 0.551
#5 41.537 14.714 0.062
#6 41.593 14.770 0.056
#7 41.612 14.789 0.019
#8 41.617 14.794 0.005
#9 41.618 14.795 0.000
#10 41.623 14.800 0.006
#11 41.624 14.802 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.823 41.624 14.802
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.0556 +3.3433 +2.4849 -0.3547 -0.1355 -0.1730 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.2 FRAC -0.40 0.03 -0.50 BFAC 0.00
REFINING SET # 151 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.41 0.01 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.288
#1 29.898 2.610 2.610
#2 30.446 3.158 0.548
#3 30.454 3.166 0.008
#4 30.674 3.386 0.220
#5 30.675 3.387 0.001
#6 30.678 3.390 0.003
#7 30.688 3.400 0.010
#8 30.694 3.406 0.006
#9 30.696 3.408 0.002
#10 30.697 3.409 0.001
#11 30.697 3.409 0.000
#12 30.698 3.410 0.000
#13 30.698 3.410 0.000
#14 30.698 3.410 0.000
#15 30.698 3.410 0.000
#16 30.698 3.410 0.000
#17 30.698 3.410 0.000
#18 30.699 3.411 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.288 30.699 3.411
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9669 +0.6778 -2.5758 -0.1227 -0.0288 -0.2200 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.7 71.5 192.6 FRAC 0.40 0.01 0.51 BFAC 0.00
REFINING SET # 152 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.55 0.02 -0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.237
#1 29.311 2.074 2.074
#2 29.824 2.587 0.513
#3 29.857 2.620 0.033
#4 29.908 2.671 0.051
#5 29.923 2.686 0.015
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.237 29.923 2.686
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 +0.3993 +1.6848 +2.3643 +0.0101 +0.2422 +0.0525 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.8 69.0 189.7 FRAC -0.54 0.03 -0.50 BFAC 0.00
REFINING SET # 153 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC -0.15 -0.52 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.784
#1 28.230 1.446 1.446
#2 28.489 1.706 0.260
#3 28.621 1.838 0.132
#4 28.642 1.859 0.021
#5 28.649 1.865 0.006
#6 28.650 1.867 0.002
#7 28.650 1.867 0.000
#8 28.651 1.867 0.000
#9 28.652 1.869 0.002
#10 28.652 1.869 0.000
#11 28.652 1.869 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.784 28.652 1.869
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.2887 -0.0857 -1.1881 +0.0299 +0.0969 +0.0906 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.1 69.8 185.7 FRAC -0.14 -0.51 0.02 BFAC 0.00
REFINING SET # 154 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.8 70.8 196.0 FRAC 0.15 -0.04 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.745
#1 28.608 0.863 0.863
#2 29.061 1.316 0.453
#3 29.418 1.673 0.357
#4 29.431 1.686 0.013
#5 29.465 1.720 0.034
#6 29.466 1.721 0.001
#7 29.482 1.737 0.016
#8 29.494 1.749 0.013
#9 29.495 1.750 0.000
#10 29.495 1.750 0.000
#11 29.495 1.750 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.745 29.495 1.750
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6111 -1.6098 -1.3266 +0.0477 +0.0585 -0.0943 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.3 69.5 195.4 FRAC 0.15 -0.04 0.50 BFAC 0.00
REFINING SET # 155 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 28.5 49.2 224.7 FRAC -0.14 -0.52 -0.02 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
27.371 37.232 9.860
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.7835 +3.5884 -1.6737 +0.0717 +0.0508 -0.1147 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 BFAC 0.00
REFINING SET # 156 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.4 117.0 10.9 FRAC 0.03 0.43 -0.37 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.768 27.912 1.144
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4782 +1.8973 +1.1020 -0.0536 +0.0299 +0.0066 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.5 116.7 11.4 FRAC 0.03 0.43 -0.37 BFAC 0.00
REFINING SET # 157 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 36.8 34.8 227.6 FRAC -0.24 -0.50 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
27.170 32.019 4.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8433 +0.7631 +3.0712 +0.1052 +0.0794 -0.0088 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 40.7 37.9 226.1 FRAC -0.23 -0.49 0.00 BFAC 0.00
REFINING SET # 158 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.5 72.0 198.7 FRAC 0.06 -0.05 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
26.833 31.683 4.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7450 +4.3558 -0.5073 +0.1717 -0.0834 +0.0354 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 196.9 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 159 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.12 0.05 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
26.976 29.178 2.202
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8425 -0.0378 -2.2690 +0.0499 +0.1054 +0.0819 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 112.4 10.4 FRAC 0.12 0.06 0.47 BFAC 0.00
REFINING SET # 160 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.14 -0.03 0.36 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
25.874 27.836 1.962
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3109 +0.8959 -0.3538 +0.0316 -0.0548 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.7 28.0 228.1 FRAC -0.14 -0.03 0.36 BFAC 0.00
REFINING SET # 161 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.4 117.0 10.9 FRAC -0.13 0.01 -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
26.770 30.708 3.938
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 -1.8829 -3.1758 +3.2152 +0.0425 +0.2024 -0.0685 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.4 117.7 15.9 FRAC -0.12 0.01 -0.52 BFAC 0.00
REFINING SET # 162 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.10 -0.53 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
27.306 36.934 9.628
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4431 -4.9892 -1.1693 -0.1909 +0.0287 -0.2318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.0 48.8 315.9 FRAC -0.12 -0.54 -0.01 BFAC 0.00
REFINING SET # 163 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.52 0.02 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.869 30.186 3.317
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9278 -0.5517 +1.8400 +0.0737 +0.3776 +0.0880 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.0 133.4 149.4 FRAC 0.54 0.03 0.51 BFAC 0.00
REFINING SET # 164 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.32 0.32 0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.774 29.491 2.718
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.9982 +0.6598 +3.4231 +0.0602 -0.0500 +0.2413 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.8 74.2 188.8 FRAC 0.32 0.31 0.23 BFAC 0.00
REFINING SET # 165 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 229.6 65.2 198.9 FRAC -0.42 -0.29 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.476 32.929 6.453
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 +2.3670 +3.2620 -2.9569 -0.0110 -0.0510 -0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.5 66.4 193.9 FRAC -0.42 -0.29 0.30 BFAC 0.00
REFINING SET # 155 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 28.5 49.2 224.7 FRAC -0.14 -0.52 -0.02 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 27.371
#1 35.468 8.097 8.097
#2 37.215 9.844 1.747
#3 37.222 9.851 0.007
#4 37.231 9.860 0.009
#5 37.232 9.860 0.001
#6 37.232 9.860 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.371 37.232 9.860
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.7835 +3.5884 -1.6737 +0.0717 +0.0508 -0.1147 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 BFAC 0.00
REFINING SET # 156 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.4 117.0 10.9 FRAC 0.03 0.43 -0.37 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.768
#1 27.284 0.516 0.516
#2 27.790 1.022 0.507
#3 27.898 1.130 0.107
#4 27.899 1.131 0.001
#5 27.911 1.143 0.012
#6 27.912 1.144 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.768 27.912 1.144
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4782 +1.8973 +1.1020 -0.0536 +0.0299 +0.0066 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.5 116.7 11.4 FRAC 0.03 0.43 -0.37 BFAC 0.00
REFINING SET # 157 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 36.8 34.8 227.6 FRAC -0.24 -0.50 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.170
#1 30.022 2.852 2.852
#2 31.095 3.925 1.073
#3 31.543 4.374 0.449
#4 31.692 4.522 0.149
#5 31.913 4.743 0.221
#6 31.928 4.759 0.016
#7 31.998 4.828 0.070
#8 32.008 4.839 0.010
#9 32.014 4.844 0.005
#10 32.016 4.846 0.002
#11 32.018 4.848 0.002
#12 32.018 4.848 0.000
#13 32.019 4.849 0.001
#14 32.019 4.849 0.000
#15 32.019 4.849 0.000
#16 32.019 4.850 0.000
#17 32.019 4.850 0.000
#18 32.019 4.850 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.170 32.019 4.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8433 +0.7631 +3.0712 +0.1052 +0.0794 -0.0088 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 40.7 37.9 226.1 FRAC -0.23 -0.49 0.00 BFAC 0.00
REFINING SET # 158 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.5 72.0 198.7 FRAC 0.06 -0.05 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.833
#1 30.626 3.792 3.792
#2 31.464 4.630 0.838
#3 31.653 4.820 0.189
#4 31.674 4.841 0.021
#5 31.680 4.847 0.006
#6 31.683 4.849 0.002
#7 31.683 4.850 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.833 31.683 4.850
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7450 +4.3558 -0.5073 +0.1717 -0.0834 +0.0354 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 196.9 FRAC 0.08 -0.05 0.51 BFAC 0.00
REFINING SET # 159 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC 0.12 0.05 0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.976
#1 28.633 1.657 1.657
#2 28.798 1.823 0.165
#3 29.123 2.147 0.324
#4 29.145 2.169 0.022
#5 29.147 2.172 0.003
#6 29.164 2.189 0.017
#7 29.167 2.191 0.003
#8 29.172 2.196 0.005
#9 29.177 2.202 0.005
#10 29.178 2.202 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.976 29.178 2.202
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8425 -0.0378 -2.2690 +0.0499 +0.1054 +0.0819 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 112.4 10.4 FRAC 0.12 0.06 0.47 BFAC 0.00
REFINING SET # 160 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 211.8 27.6 231.5 FRAC -0.14 -0.03 0.36 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 25.874
#1 25.896 0.023 0.023
#2 27.768 1.894 1.872
#3 27.831 1.958 0.063
#4 27.833 1.959 0.001
#5 27.834 1.961 0.002
#6 27.835 1.962 0.001
#7 27.836 1.962 0.000
#8 27.836 1.962 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
25.874 27.836 1.962
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3109 +0.8959 -0.3538 +0.0316 -0.0548 +0.0664 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.7 28.0 228.1 FRAC -0.14 -0.03 0.36 BFAC 0.00
REFINING SET # 161 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.4 117.0 10.9 FRAC -0.13 0.01 -0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.770
#1 29.056 2.285 2.285
#2 30.150 3.380 1.094
#3 30.517 3.746 0.366
#4 30.670 3.899 0.153
#5 30.677 3.906 0.007
#6 30.697 3.927 0.021
#7 30.701 3.931 0.004
#8 30.705 3.934 0.004
#9 30.708 3.938 0.003
#10 30.708 3.938 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.770 30.708 3.938
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 -1.8829 -3.1758 +3.2152 +0.0425 +0.2024 -0.0685 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.4 117.7 15.9 FRAC -0.12 0.01 -0.52 BFAC 0.00
REFINING SET # 162 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.5 43.2 316.2 FRAC -0.10 -0.53 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.306
#1 35.437 8.131 8.131
#2 36.786 9.480 1.349
#3 36.865 9.559 0.079
#4 36.906 9.600 0.041
#5 36.921 9.615 0.015
#6 36.923 9.617 0.003
#7 36.932 9.626 0.009
#8 36.933 9.627 0.001
#9 36.934 9.628 0.001
#10 36.934 9.628 0.000
#11 36.934 9.628 0.000
#12 36.934 9.628 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.306 36.934 9.628
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4431 -4.9892 -1.1693 -0.1909 +0.0287 -0.2318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.0 48.8 315.9 FRAC -0.12 -0.54 -0.01 BFAC 0.00
REFINING SET # 163 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.3 132.9 149.8 FRAC 0.52 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.869
#1 28.341 1.472 1.472
#2 29.373 2.503 1.032
#3 29.761 2.891 0.388
#4 29.904 3.034 0.143
#5 29.997 3.128 0.093
#6 30.113 3.244 0.116
#7 30.146 3.276 0.033
#8 30.181 3.312 0.036
#9 30.184 3.314 0.003
#10 30.184 3.315 0.001
#11 30.185 3.316 0.001
#12 30.186 3.316 0.000
#13 30.186 3.316 0.000
#14 30.186 3.317 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.869 30.186 3.317
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9278 -0.5517 +1.8400 +0.0737 +0.3776 +0.0880 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.0 133.4 149.4 FRAC 0.54 0.03 0.51 BFAC 0.00
REFINING SET # 164 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 243.5 67.4 188.0 FRAC 0.32 0.32 0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.774
#1 27.191 0.417 0.417
#2 28.786 2.012 1.595
#3 29.491 2.718 0.705
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.774 29.491 2.718
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.9982 +0.6598 +3.4231 +0.0602 -0.0500 +0.2413 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.8 74.2 188.8 FRAC 0.32 0.31 0.23 BFAC 0.00
REFINING SET # 165 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 229.6 65.2 198.9 FRAC -0.42 -0.29 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.476
#1 31.673 5.197 5.197
#2 32.584 6.109 0.912
#3 32.726 6.251 0.142
#4 32.779 6.304 0.053
#5 32.779 6.304 0.000
#6 32.821 6.345 0.042
#7 32.881 6.405 0.060
#8 32.913 6.437 0.031
#9 32.923 6.447 0.010
#10 32.923 6.448 0.000
#11 32.925 6.450 0.002
#12 32.929 6.453 0.003
#13 32.929 6.453 0.000
#14 32.929 6.453 0.000
#15 32.929 6.453 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.476 32.929 6.453
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 +2.3670 +3.2620 -2.9569 -0.0110 -0.0510 -0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.5 66.4 193.9 FRAC -0.42 -0.29 0.30 BFAC 0.00
REFINING SET # 166 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.37 -0.02 0.51 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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
27.246 39.965 12.719
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3341 -2.4938 +5.1452 +0.4862 +0.0653 +0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.4 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 167 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.4 49.9 226.1 FRAC -0.09 0.51 -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
27.431 37.680 10.249
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8057 +7.2040 -0.1658 -0.3088 +0.0275 -0.0299 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 221.0 50.2 218.2 FRAC -0.11 0.51 -0.02 BFAC 0.00
REFINING SET # 168 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.34 0.51 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.225 34.634 8.410
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.9011 -0.2374 -1.1341 +0.1153 +0.0726 -0.1672 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.9 196.5 FRAC 0.35 0.51 0.01 BFAC 0.00
REFINING SET # 169 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 0.01 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
26.919 32.409 5.491
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.0047 -2.9906 -1.5369 -0.2323 +0.1898 +0.1009 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.8 72.2 190.4 FRAC 0.37 0.02 0.53 BFAC 0.00
REFINING SET # 170 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.54 -0.01 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
26.561 28.774 2.213
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 -1.4728 -1.1350 -0.9925 +0.0583 -0.1155 -0.0228 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.5 73.2 190.4 FRAC 0.54 -0.02 0.50 BFAC 0.00
REFINING SET # 171 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.06 0.22 -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
26.743 28.262 1.519
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7627 +2.4631 -0.1944 -0.0354 +0.0069 +0.2071 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 294.9 105.4 9.3 FRAC 0.06 0.22 -0.32 BFAC 0.00
REFINING SET # 172 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.33 -0.53 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
27.647 28.835 1.188
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 +0.5726 -0.4952 +0.3619 -0.1915 -0.0381 +0.2081 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 109.2 12.1 FRAC -0.34 -0.53 0.02 BFAC 0.00
REFINING SET # 173 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.32 0.02 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.275 40.189 12.913
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 +8.9969 +3.1892 +1.0364 -0.2648 +0.0228 -0.0961 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.0 67.4 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 174 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.40 0.52 -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
26.771 31.076 4.305
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 -1.3501 +5.2510 +1.5314 -0.1555 -0.0324 -0.0456 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 139.1 39.7 316.9 FRAC 0.39 0.52 -0.03 BFAC 0.00
REFINING SET # 175 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 52.3 330.7 FRAC -0.38 -0.48 -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
26.768 29.507 2.739
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 +1.2933 +1.9504 +0.6417 +0.2015 -0.0019 +0.0839 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.3 49.9 331.1 FRAC -0.36 -0.48 0.00 BFAC 0.00
REFINING SET # 166 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.2 72.5 184.1 FRAC 0.37 -0.02 0.51 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #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 27.246
#1 34.362 7.116 7.116
#2 39.049 11.803 4.687
#3 39.934 12.688 0.885
#4 39.944 12.698 0.010
#5 39.948 12.702 0.003
#6 39.962 12.716 0.015
#7 39.963 12.717 0.001
#8 39.965 12.719 0.002
#9 39.965 12.719 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.246 39.965 12.719
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3341 -2.4938 +5.1452 +0.4862 +0.0653 +0.0643 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.6 74.4 189.3 FRAC 0.40 -0.02 0.50 BFAC 0.00
REFINING SET # 167 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.4 49.9 226.1 FRAC -0.09 0.51 -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 35.249 7.818 7.818
#2 37.085 9.654 1.836
#3 37.470 10.039 0.385
#4 37.581 10.150 0.111
#5 37.680 10.249 0.100
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.431 37.680 10.249
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8057 +7.2040 -0.1658 -0.3088 +0.0275 -0.0299 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 221.0 50.2 218.2 FRAC -0.11 0.51 -0.02 BFAC 0.00
REFINING SET # 168 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 52.2 200.9 FRAC 0.34 0.51 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.225
#1 30.007 3.783 3.783
#2 32.582 6.358 2.575
#3 33.773 7.548 1.190
#4 34.341 8.117 0.569
#5 34.608 8.384 0.267
#6 34.628 8.403 0.020
#7 34.630 8.405 0.002
#8 34.632 8.407 0.002
#9 34.633 8.408 0.001
#10 34.633 8.409 0.000
#11 34.634 8.410 0.001
#12 34.634 8.410 0.000
#13 34.634 8.410 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.225 34.634 8.410
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.9011 -0.2374 -1.1341 +0.1153 +0.0726 -0.1672 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.9 196.5 FRAC 0.35 0.51 0.01 BFAC 0.00
REFINING SET # 169 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.38 0.01 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.919
#1 31.791 4.872 4.872
#2 32.123 5.204 0.332
#3 32.351 5.432 0.228
#4 32.377 5.458 0.026
#5 32.405 5.487 0.028
#6 32.407 5.489 0.002
#7 32.409 5.490 0.001
#8 32.409 5.490 0.000
#9 32.409 5.491 0.000
#10 32.409 5.491 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.919 32.409 5.491
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.0047 -2.9906 -1.5369 -0.2323 +0.1898 +0.1009 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 60.8 72.2 190.4 FRAC 0.37 0.02 0.53 BFAC 0.00
REFINING SET # 170 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.3 75.2 190.5 FRAC 0.54 -0.01 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.561
#1 28.398 1.837 1.837
#2 28.426 1.865 0.028
#3 28.753 2.192 0.327
#4 28.757 2.196 0.004
#5 28.765 2.204 0.008
#6 28.771 2.210 0.006
#7 28.772 2.211 0.001
#8 28.774 2.213 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.561 28.774 2.213
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 -1.4728 -1.1350 -0.9925 +0.0583 -0.1155 -0.0228 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.5 73.2 190.4 FRAC 0.54 -0.02 0.50 BFAC 0.00
REFINING SET # 171 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 104.2 9.1 FRAC 0.06 0.22 -0.33 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.743
#1 27.885 1.141 1.141
#2 28.188 1.445 0.303
#3 28.247 1.504 0.059
#4 28.262 1.519 0.015
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.743 28.262 1.519
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.7627 +2.4631 -0.1944 -0.0354 +0.0069 +0.2071 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 294.9 105.4 9.3 FRAC 0.06 0.22 -0.32 BFAC 0.00
REFINING SET # 172 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.8 109.8 11.8 FRAC -0.33 -0.53 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.647
#1 28.563 0.916 0.916
#2 28.638 0.991 0.075
#3 28.809 1.162 0.171
#4 28.820 1.173 0.011
#5 28.825 1.178 0.004
#6 28.832 1.186 0.008
#7 28.834 1.187 0.001
#8 28.835 1.188 0.001
#9 28.835 1.188 0.000
#10 28.835 1.188 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.647 28.835 1.188
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 +0.5726 -0.4952 +0.3619 -0.1915 -0.0381 +0.2081 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 133.9 44.9 321.1 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.4 109.2 12.1 FRAC -0.34 -0.53 0.02 BFAC 0.00
REFINING SET # 173 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.3 58.8 200.0 FRAC 0.32 0.02 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.275
#1 33.832 6.557 6.557
#2 37.873 10.597 4.041
#3 38.825 11.549 0.952
#4 39.292 12.016 0.467
#5 39.686 12.410 0.394
#6 39.704 12.428 0.018
#7 40.055 12.780 0.351
#8 40.061 12.785 0.006
#9 40.086 12.811 0.026
#10 40.087 12.812 0.001
#11 40.135 12.860 0.048
#12 40.182 12.906 0.047
#13 40.187 12.912 0.006
#14 40.188 12.913 0.001
#15 40.189 12.913 0.000
#16 40.189 12.913 0.000
#17 40.189 12.913 0.000
#18 40.189 12.913 0.000
#19 40.189 12.913 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.275 40.189 12.913
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 +8.9969 +3.1892 +1.0364 -0.2648 +0.0228 -0.0961 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.0 67.4 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
REFINING SET # 174 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 143.0 44.0 311.4 FRAC 0.40 0.52 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.771
#1 29.789 3.019 3.019
#2 30.047 3.276 0.257
#3 30.467 3.696 0.420
#4 30.778 4.007 0.311
#5 30.938 4.167 0.160
#6 31.043 4.272 0.105
#7 31.047 4.277 0.005
#8 31.073 4.302 0.026
#9 31.074 4.304 0.001
#10 31.075 4.304 0.001
#11 31.076 4.305 0.001
#12 31.076 4.305 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.771 31.076 4.305
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 -1.3501 +5.2510 +1.5314 -0.1555 -0.0324 -0.0456 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 139.1 39.7 316.9 FRAC 0.39 0.52 -0.03 BFAC 0.00
REFINING SET # 175 OF 175
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.5 52.3 330.7 FRAC -0.38 -0.48 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.768
#1 29.189 2.421 2.421
#2 29.406 2.638 0.217
#3 29.462 2.694 0.056
#4 29.473 2.705 0.011
#5 29.495 2.727 0.022
#6 29.503 2.735 0.008
#7 29.505 2.737 0.002
#8 29.505 2.737 0.000
#9 29.506 2.738 0.001
#10 29.506 2.738 0.001
#11 29.506 2.738 0.000
#12 29.507 2.738 0.000
#13 29.507 2.739 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.768 29.507 2.739
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 +1.2933 +1.9504 +0.6417 +0.2015 -0.0019 +0.0839 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.3 49.9 331.1 FRAC -0.36 -0.48 0.00 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): -73.9418 (16.8347)
Refined TFZ equivalent = 7.2
$TABLE : Refinement After Placing Component #2 (autoMR 1.55A) :
$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 47.33 32.86 56.48 59.28
2 47.33 36.05 56.43 58.32
3 47.32 38.59 56.36 56.03
4 45.94 41.25 55.82 56.06
5 45.94 32.07 55.82 56.68
6 45.94 27.60 55.81 57.99
7 45.94 40.11 55.82 55.59
8 45.78 40.94 56.53 56.62
9 45.78 28.97 56.55 56.59
10 45.78 34.36 56.52 57.30
11 45.77 30.14 56.96 56.84
12 45.77 44.37 56.95 57.05
13 45.77 30.43 56.95 58.24
14 45.76 27.75 56.93 58.14
15 44.32 28.73 56.79 57.78
16 44.32 42.80 56.80 56.64
17 44.32 35.49 57.02 57.03
18 44.32 38.01 57.02 57.63
19 44.32 33.17 57.03 56.98
20 43.71 41.76 57.04 56.88
21 43.71 27.51 57.04 56.21
22 43.71 28.54 57.05 57.87
23 43.71 31.60 57.05 57.16
24 43.50 42.18 56.33 56.12
25 43.49 37.05 56.27 56.49
26 43.21 38.68 57.33 57.59
27 43.20 33.32 57.41 57.08
28 42.61 27.65 56.24 58.34
29 42.61 35.54 56.20 57.22
30 42.60 36.79 56.36 57.37
31 42.58 28.06 56.33 57.72
32 42.52 36.48 56.11 56.81
33 42.52 35.66 56.11 56.56
34 42.29 28.29 56.53 57.50
35 42.29 35.38 56.54 56.67
36 42.29 38.70 56.54 57.12
37 42.00 38.40 56.14 56.68
38 41.63 31.66 57.37 57.52
39 41.62 27.48 57.36 57.19
40 41.62 32.48 57.36 58.13
41 41.52 36.52 56.19 56.79
42 41.39 30.76 57.84 58.32
43 41.26 34.08 56.85 57.48
44 41.13 36.92 57.92 58.23
45 41.07 37.07 57.67 57.65
46 41.02 36.10 56.75 56.86
47 41.00 30.14 56.66 56.57
48 40.91 28.63 56.29 57.09
49 40.91 35.77 56.28 56.92
50 40.19 27.01 57.57 57.59
51 40.19 35.59 57.57 57.86
52 39.97 37.72 56.56 56.96
53 39.96 27.15 56.56 57.15
54 39.94 28.44 56.63 58.42
55 39.77 36.65 57.38 57.74
56 39.47 30.74 57.31 58.61
57 39.39 34.71 56.87 57.43
58 39.19 32.14 56.32 56.95
59 39.19 30.65 56.31 57.79
60 39.17 32.06 56.33 56.10
61 38.54 32.58 56.14 56.74
62 38.53 31.49 56.15 56.72
63 38.53 31.74 56.07 56.54
64 38.11 31.91 56.43 57.80
65 37.83 35.63 57.45 57.61
66 37.69 28.06 56.81 57.41
67 37.68 27.13 56.98 57.28
68 37.51 33.90 57.47 57.54
69 37.23 27.40 56.55 56.97
70 36.96 32.52 57.04 58.67
71 36.94 33.11 57.46 57.99
72 36.93 27.18 56.45 57.17
73 36.83 35.60 55.62 55.73
74 36.76 34.16 57.22 57.42
75 36.07 28.32 57.49 57.70
76 35.93 33.08 57.95 58.10
77 35.92 30.23 57.12 58.02
78 35.57 33.60 58.02 58.43
79 35.50 32.46 56.79 56.58
80 35.42 28.14 56.08 56.61
81 35.42 31.38 58.13 58.51
82 35.41 29.79 58.13 57.81
83 35.32 32.13 56.99 57.17
84 35.11 32.63 58.16 57.97
85 34.80 27.70 58.24 59.21
86 34.63 27.09 58.24 58.00
87 34.63 32.24 58.23 57.54
88 34.62 29.72 58.14 58.96
89 34.62 27.82 58.13 58.37
90 34.61 27.90 58.12 58.56
91 34.42 30.61 57.49 57.77
92 34.32 31.96 57.16 57.62
93 34.26 29.50 57.07 57.07
94 34.23 28.71 56.64 57.17
95 34.18 29.33 55.93 55.88
96 34.15 28.27 56.62 56.69
97 34.06 28.75 57.95 58.00
98 34.05 29.35 56.51 57.02
99 33.91 30.93 56.22 56.55
100 33.86 32.35 56.64 56.94
101 33.64 32.32 57.81 58.16
102 33.61 33.00 57.93 58.11
103 33.58 31.45 56.26 56.74
104 33.54 28.95 58.54 58.82
105 33.54 32.95 58.15 57.91
106 33.50 28.33 58.69 58.78
107 33.48 31.66 56.25 56.43
108 33.41 27.53 57.20 57.31
109 33.39 29.38 57.70 57.97
110 33.32 29.48 57.21 57.62
111 33.30 27.98 57.10 57.36
112 33.26 27.72 56.67 57.84
113 33.26 30.03 58.15 58.10
114 33.19 27.88 56.19 56.63
115 33.18 29.50 56.28 57.16
116 33.16 32.86 60.04 59.98
117 33.16 29.19 57.10 57.34
118 33.15 30.15 56.27 56.70
119 33.15 27.88 58.44 58.72
120 33.02 27.89 56.96 57.58
121 32.93 27.16 57.91 57.48
122 32.92 31.68 56.90 57.04
123 32.81 31.72 57.81 57.99
124 32.71 28.72 57.22 57.46
125 32.71 30.07 57.28 57.10
126 32.67 30.41 57.21 58.69
127 32.65 31.85 56.96 56.93
128 32.60 30.87 56.95 57.31
129 32.41 27.07 58.65 58.68
130 32.38 31.57 56.84 56.81
131 32.22 29.01 57.48 57.23
132 32.20 28.66 56.87 57.26
133 32.15 30.98 57.23 57.70
134 32.07 28.64 56.97 57.11
135 32.07 29.20 56.95 57.08
136 32.05 29.64 57.16 57.46
137 32.02 27.30 57.08 57.36
138 31.98 31.49 56.55 56.86
139 31.86 28.03 58.00 58.39
140 31.80 28.79 57.92 58.35
141 31.68 27.29 58.45 58.26
142 31.67 29.27 58.49 59.14
143 31.61 28.10 57.12 57.82
144 31.59 30.31 57.57 57.57
145 31.58 30.10 58.58 58.49
146 31.50 29.04 56.65 56.69
147 31.40 28.85 57.68 58.11
148 31.31 28.31 56.92 57.04
149 31.12 28.93 58.16 58.28
150 31.08 26.94 56.75 57.79
151 31.04 29.47 58.44 59.07
152 31.02 27.77 58.34 57.99
153 30.98 28.11 56.96 57.52
154 30.94 28.15 58.86 59.04
155 30.75 27.50 57.04 57.15
156 30.71 27.19 57.44 58.42
157 30.70 27.45 56.37 56.85
158 30.59 28.57 57.37 57.17
159 30.52 29.99 58.18 58.30
160 30.31 28.86 57.86 57.41
161 30.19 27.17 57.66 57.95
162 29.92 27.43 57.82 58.42
163 29.81 28.34 58.12 58.62
164 29.51 26.87 57.17 56.76
165 29.49 27.41 57.37 57.50
166 29.49 27.16 57.39 58.67
167 29.18 27.28 57.53 57.69
168 29.14 28.49 56.85 56.99
169 28.87 28.15 57.15 57.36
170 28.84 27.03 57.99 58.22
171 28.77 27.05 58.19 58.20
172 28.65 27.43 57.04 57.41
173 28.26 27.03 57.33 57.19
174 27.91 27.36 58.41 57.98
175 27.84 27.28 57.48 57.84
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 175 solutions
0% 100%
|============| DONE
No Template Solution for comparison
77 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 44.4 57.0 6.4 45.8 56.9 NO 11 P 1
2 --- 42.8 56.6 5.4 44.3 56.8 NO 15 P 1
3 6 42.2 56.1 5.5 43.5 56.3 YES P 1
4 --- 41.8 56.9 6.0 43.7 57.0 NO 17 P 1
5 2 41.2 56.1 5.5 45.9 55.8 YES P 1
6 3 40.9 56.6 5.4 45.8 56.5 YES P 1
7 --- 40.1 55.6 5.3 45.9 55.8 NO 4 P 1
8 --- 38.7 57.1 5.4 42.3 56.5 NO 34 P 1
9 7 38.7 57.6 5.5 43.2 57.3 YES P 1
10 --- 38.6 56.0 5.1 47.3 56.4 NO 1 P 1
11 --- 38.4 56.7 5.6 42.0 56.1 NO 32 P 1
12 --- 38.0 57.6 5.9 44.3 57.0 NO 17 P 1
13 --- 37.7 57.0 4.8 40.0 56.6 NO 38 P 1
14 --- 37.1 57.7 5.6 41.1 57.7 NO 26 P 1
15 --- 37.1 56.5 5.4 43.5 56.3 NO 24 P 1
16 --- 36.9 58.2 5.5 41.1 57.9 NO 26 P 1
17 --- 36.8 57.4 5.3 42.6 56.4 NO 28 P 1
18 15 36.7 57.7 4.7 39.8 57.4 YES P 1
19 --- 36.5 56.8 5.3 41.5 56.2 NO 28 P 1
20 9 36.5 56.8 5.7 42.5 56.1 YES P 1
21 12 36.1 56.9 5.5 41.0 56.7 YES P 1
22 --- 36.0 58.3 4.5 47.3 56.4 NO 1 P 1
23 --- 35.8 56.9 5.1 40.9 56.3 NO 48 P 1
24 --- 35.7 56.6 5.6 42.5 56.1 NO 32 P 1
25 20 35.6 57.6 5.3 37.8 57.5 YES P 1
26 26 35.6 55.7 4.8 36.8 55.6 YES P 1
27 --- 35.6 57.9 6.1 40.2 57.6 NO 50 P 1
28 --- 35.5 57.2 5.3 42.6 56.2 NO 28 P 1
29 5 35.5 57.0 6.0 44.3 57.0 YES P 1
30 --- 35.4 56.7 5.1 42.3 56.5 NO 34 P 1
31 17 34.7 57.4 4.7 39.4 56.9 YES P 1
32 --- 34.4 57.3 4.6 45.8 56.5 NO 8 P 1
33 --- 34.2 57.4 5.0 36.8 57.2 NO 48 P 1
34 --- 34.1 57.5 4.7 41.3 56.9 NO 41 P 1
35 22 33.9 57.5 4.0 37.5 57.5 YES P 1
36 29 33.6 58.4 5.1 35.6 58.0 YES P 1
37 --- 33.3 57.1 5.0 43.2 57.4 NO 26 P 1
38 --- 33.2 57.0 5.2 44.3 57.0 NO 17 P 1
39 24 33.1 58.0 5.8 36.9 57.5 YES P 1
40 27 33.1 58.1 6.0 35.9 58.0 YES P 1
41 --- 33.0 58.1 4.8 33.6 57.9 NO 89 P 1
42 --- 33.0 57.9 5.1 33.5 58.1 NO 79 P 1
43 55 32.9 60.0 5.0 33.2 60.0 YES P 1
44 1 32.9 59.3 4.7 47.3 56.5 YES P 1
45 --- 32.6 58.0 4.8 35.1 58.2 NO 65 P 1
46 --- 32.6 56.7 4.6 38.5 56.1 NO 58 P 1
47 --- 32.5 58.7 5.3 37.0 57.0 NO 64 P 1
48 --- 32.5 58.1 4.7 41.6 57.4 NO 38 P 1
49 30 32.5 56.6 4.7 35.5 56.8 YES P 1
50 45 32.3 56.9 4.6 33.9 56.6 YES P 1
51 46 32.3 58.2 4.3 33.6 57.8 YES P 1
52 --- 32.2 57.5 4.8 34.6 58.2 NO 86 P 1
53 18 32.1 56.9 4.5 39.2 56.3 YES P 1
54 33 32.1 57.2 4.5 35.3 57.0 YES P 1
55 --- 32.1 56.7 4.4 45.9 55.8 NO 4 P 1
56 --- 32.1 56.1 4.7 39.2 56.3 NO 58 P 1
57 38 32.0 57.6 4.6 34.3 57.2 YES P 1
58 19 31.9 57.8 4.5 38.1 56.4 YES P 1
59 62 31.8 56.9 4.9 32.6 57.0 YES P 1
60 --- 31.7 56.5 4.7 38.5 56.1 NO 58 P 1
61 61 31.7 58.0 4.4 32.8 57.8 YES P 1
62 60 31.7 57.0 4.5 32.9 56.9 YES P 1
63 11 31.7 57.5 4.4 41.6 57.4 YES P 1
64 --- 31.7 56.4 5.3 33.5 56.2 NO 103 P 1
65 --- 31.6 57.2 5.5 43.7 57.0 NO 17 P 1
66 64 31.6 56.8 4.5 32.4 56.8 YES P 1
67 69 31.5 56.9 4.9 32.0 56.6 YES P 1
68 --- 31.5 56.7 4.7 38.5 56.1 NO 58 P 1
69 47 31.4 56.7 5.1 33.6 56.3 YES P 1
70 32 31.4 58.5 5.2 35.4 58.1 YES P 1
71 --- 31.0 57.7 4.5 32.1 57.2 NO 110 P 1
72 44 30.9 56.6 3.8 33.9 56.2 YES P 1
73 63 30.9 57.3 5.4 32.6 56.9 YES P 1
74 --- 30.8 58.3 4.3 41.4 57.8 NO 26 P 1
75 16 30.7 58.6 4.5 39.5 57.3 YES P 1
76 --- 30.7 57.8 4.5 39.2 56.3 NO 58 P 1
77 37 30.6 57.8 4.9 34.4 57.5 YES P 1
78 --- 30.4 58.2 5.0 45.8 56.9 NO 12 P 1
79 --- 30.4 58.7 4.7 32.7 57.2 NO 111 P 1
80 73 30.3 57.6 3.7 31.6 57.6 YES P 1
81 28 30.2 58.0 4.6 35.9 57.1 YES P 1
82 --- 30.1 56.7 4.0 33.2 56.3 NO 115 P 1
83 4 30.1 56.8 5.4 45.8 57.0 YES P 1
84 --- 30.1 56.6 4.5 41.0 56.7 NO 46 P 1
85 74 30.1 58.5 5.2 31.6 58.6 YES P 1
86 --- 30.1 57.1 4.9 32.7 57.3 NO 72 P 1
87 53 30.0 58.1 5.6 33.3 58.1 YES P 1
88 84 30.0 58.3 5.2 30.5 58.2 YES P 1
89 --- 29.8 57.8 4.8 35.4 58.1 NO 81 P 1
90 36 29.7 59.0 5.1 34.6 58.1 YES P 1
91 67 29.6 57.5 4.9 32.1 57.2 YES P 1
92 39 29.5 57.1 4.6 34.3 57.1 YES P 1
93 --- 29.5 57.2 3.6 33.2 56.3 NO 99 P 1
94 50 29.5 57.6 4.5 33.3 57.2 YES P 1
95 79 29.5 59.1 4.3 31.0 58.4 YES P 1
96 --- 29.4 58.0 4.6 33.4 57.7 NO 81 P 1
97 43 29.4 57.0 4.1 34.0 56.5 YES P 1
98 41 29.3 55.9 4.5 34.2 55.9 YES P 1
99 --- 29.3 59.1 4.2 31.7 58.5 NO 141 P 1
100 --- 29.2 57.1 4.5 32.1 57.0 NO 134 P 1
101 56 29.2 57.3 5.0 33.2 57.1 YES P 1
102 75 29.0 56.7 5.1 31.5 56.6 YES P 1
103 --- 29.0 57.2 4.1 32.2 57.5 NO 85 P 1
104 --- 29.0 56.6 5.0 45.8 56.6 NO 8 P 1
105 48 29.0 58.8 4.7 33.5 58.5 YES P 1
106 77 28.9 58.3 4.9 31.1 58.2 YES P 1
107 85 28.9 57.4 4.7 30.3 57.9 YES P 1
108 76 28.8 58.1 4.9 31.4 57.7 YES P 1
109 70 28.8 58.3 5.0 31.8 57.9 YES P 1
110 --- 28.7 58.0 4.4 34.1 57.9 NO 92 P 1
111 --- 28.7 57.8 4.6 44.3 56.8 NO 8 P 1
112 --- 28.7 57.5 3.9 32.7 57.2 NO 111 P 1
113 40 28.7 57.2 4.0 34.2 56.6 YES P 1
114 65 28.7 57.3 4.8 32.2 56.9 YES P 1
115 66 28.6 57.1 4.4 32.1 57.0 YES P 1
116 13 28.6 57.1 5.4 40.9 56.3 YES P 1
117 83 28.6 57.2 4.0 30.6 57.4 YES P 1
118 --- 28.5 57.9 5.5 43.7 57.0 NO 17 P 1
119 92 28.5 57.0 4.2 29.1 56.9 YES P 1
120 --- 28.4 58.4 4.2 39.9 56.6 NO 38 P 1
121 88 28.3 58.6 5.5 29.8 58.1 YES P 1
122 --- 28.3 58.8 4.8 33.5 58.7 NO 104 P 1
123 --- 28.3 57.7 5.3 36.1 57.5 NO 71 P 1
124 --- 28.3 57.0 3.8 31.3 56.9 NO 101 P 1
125 10 28.3 57.5 4.3 42.3 56.5 YES P 1
126 42 28.3 56.7 4.0 34.1 56.6 YES P 1
127 93 28.2 57.4 3.9 28.9 57.1 YES P 1
128 --- 28.1 59.0 4.3 30.9 58.9 NO 86 P 1
129 31 28.1 56.6 4.7 35.4 56.1 YES P 1
130 --- 28.1 57.5 5.1 31.0 57.0 NO 127 P 1
131 72 28.1 57.8 4.4 31.6 57.1 YES P 1
132 --- 28.1 57.7 4.5 42.6 56.3 NO 28 P 1
133 21 28.1 57.4 4.2 37.7 56.8 YES P 1
134 --- 28.0 58.4 3.9 31.9 58.0 NO 131 P 1
135 51 28.0 57.4 3.8 33.3 57.1 YES P 1
136 --- 27.9 58.6 5.1 34.6 58.1 NO 89 P 1
137 58 27.9 57.6 4.3 33.0 57.0 YES P 1
138 57 27.9 58.7 4.6 33.2 58.4 YES P 1
139 54 27.9 56.6 4.9 33.2 56.2 YES P 1
140 --- 27.8 58.4 4.5 34.6 58.1 NO 88 P 1
141 --- 27.8 58.0 4.7 31.0 58.3 NO 149 P 1
142 --- 27.8 58.1 4.8 45.8 56.9 NO 12 P 1
143 52 27.7 57.8 3.9 33.3 56.7 YES P 1
144 34 27.7 59.2 4.4 34.8 58.2 YES P 1
145 8 27.7 58.3 4.2 42.6 56.2 YES P 1
146 --- 27.6 58.0 4.4 45.9 55.8 NO 4 P 1
147 49 27.5 57.3 4.1 33.4 57.2 YES P 1
148 --- 27.5 56.2 5.1 43.7 57.0 NO 17 P 1
149 80 27.5 57.2 4.2 30.7 57.0 YES P 1
150 --- 27.5 57.2 4.2 41.6 57.4 NO 38 P 1
151 82 27.5 56.9 4.1 30.7 56.4 YES P 1
152 87 27.4 58.4 3.9 29.9 57.8 YES P 1
153 95 27.4 57.4 4.7 28.7 57.0 YES P 1
154 90 27.4 57.5 4.1 29.5 57.4 YES P 1
155 23 27.4 57.0 4.2 37.2 56.6 YES P 1
156 97 27.4 58.0 4.9 27.9 58.4 YES P 1
157 68 27.3 57.4 5.2 32.0 57.1 YES P 1
158 71 27.3 58.3 4.4 31.7 58.5 YES P 1
159 91 27.3 57.7 3.7 29.2 57.5 YES P 1
160 98 27.3 57.8 4.8 27.8 57.5 YES P 1
161 81 27.2 58.4 4.9 30.7 57.4 YES P 1
162 25 27.2 57.2 4.9 36.9 56.4 YES P 1
163 86 27.2 57.9 4.9 30.2 57.7 YES P 1
164 --- 27.2 58.7 3.6 29.5 57.4 NO 155 P 1
165 59 27.2 57.5 4.6 32.9 57.9 YES P 1
166 --- 27.1 57.2 4.8 40.0 56.6 NO 38 P 1
167 --- 27.1 57.3 4.9 37.7 57.0 NO 46 P 1
168 35 27.1 58.0 4.6 34.6 58.2 YES P 1
169 --- 27.1 58.7 3.9 32.4 58.6 NO 77 P 1
170 --- 27.1 58.2 4.0 28.8 58.2 NO 162 P 1
171 96 27.0 57.2 4.2 28.3 57.3 YES P 1
172 94 27.0 58.2 5.0 28.8 58.0 YES P 1
173 14 27.0 57.6 5.3 40.2 57.6 YES P 1
174 78 26.9 57.8 4.9 31.1 56.8 YES P 1
175 89 26.9 56.8 4.9 29.5 57.2 YES P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
44 1 32.9 59.3 4.7 47.3 56.5 YES P 1
22 --- 36.0 58.3 4.5 47.3 56.4 NO 1 P 1
10 --- 38.6 56.0 5.1 47.3 56.4 NO 1 P 1
5 2 41.2 56.1 5.5 45.9 55.8 YES P 1
55 --- 32.1 56.7 4.4 45.9 55.8 NO 4 P 1
146 --- 27.6 58.0 4.4 45.9 55.8 NO 4 P 1
7 --- 40.1 55.6 5.3 45.9 55.8 NO 4 P 1
6 3 40.9 56.6 5.4 45.8 56.5 YES P 1
104 --- 29.0 56.6 5.0 45.8 56.6 NO 8 P 1
32 --- 34.4 57.3 4.6 45.8 56.5 NO 8 P 1
83 4 30.1 56.8 5.4 45.8 57.0 YES P 1
1 --- 44.4 57.0 6.4 45.8 56.9 NO 11 P 1
78 --- 30.4 58.2 5.0 45.8 56.9 NO 12 P 1
142 --- 27.8 58.1 4.8 45.8 56.9 NO 12 P 1
111 --- 28.7 57.8 4.6 44.3 56.8 NO 8 P 1
2 --- 42.8 56.6 5.4 44.3 56.8 NO 15 P 1
29 5 35.5 57.0 6.0 44.3 57.0 YES P 1
12 --- 38.0 57.6 5.9 44.3 57.0 NO 17 P 1
38 --- 33.2 57.0 5.2 44.3 57.0 NO 17 P 1
4 --- 41.8 56.9 6.0 43.7 57.0 NO 17 P 1
148 --- 27.5 56.2 5.1 43.7 57.0 NO 17 P 1
118 --- 28.5 57.9 5.5 43.7 57.0 NO 17 P 1
65 --- 31.6 57.2 5.5 43.7 57.0 NO 17 P 1
3 6 42.2 56.1 5.5 43.5 56.3 YES P 1
15 --- 37.1 56.5 5.4 43.5 56.3 NO 24 P 1
9 7 38.7 57.6 5.5 43.2 57.3 YES P 1
37 --- 33.3 57.1 5.0 43.2 57.4 NO 26 P 1
145 8 27.7 58.3 4.2 42.6 56.2 YES P 1
28 --- 35.5 57.2 5.3 42.6 56.2 NO 28 P 1
17 --- 36.8 57.4 5.3 42.6 56.4 NO 28 P 1
132 --- 28.1 57.7 4.5 42.6 56.3 NO 28 P 1
20 9 36.5 56.8 5.7 42.5 56.1 YES P 1
24 --- 35.7 56.6 5.6 42.5 56.1 NO 32 P 1
125 10 28.3 57.5 4.3 42.3 56.5 YES P 1
30 --- 35.4 56.7 5.1 42.3 56.5 NO 34 P 1
8 --- 38.7 57.1 5.4 42.3 56.5 NO 34 P 1
11 --- 38.4 56.7 5.6 42.0 56.1 NO 32 P 1
63 11 31.7 57.5 4.4 41.6 57.4 YES P 1
150 --- 27.5 57.2 4.2 41.6 57.4 NO 38 P 1
48 --- 32.5 58.1 4.7 41.6 57.4 NO 38 P 1
19 --- 36.5 56.8 5.3 41.5 56.2 NO 28 P 1
74 --- 30.8 58.3 4.3 41.4 57.8 NO 26 P 1
34 --- 34.1 57.5 4.7 41.3 56.9 NO 41 P 1
16 --- 36.9 58.2 5.5 41.1 57.9 NO 26 P 1
14 --- 37.1 57.7 5.6 41.1 57.7 NO 26 P 1
21 12 36.1 56.9 5.5 41.0 56.7 YES P 1
84 --- 30.1 56.6 4.5 41.0 56.7 NO 46 P 1
116 13 28.6 57.1 5.4 40.9 56.3 YES P 1
23 --- 35.8 56.9 5.1 40.9 56.3 NO 48 P 1
173 14 27.0 57.6 5.3 40.2 57.6 YES P 1
27 --- 35.6 57.9 6.1 40.2 57.6 NO 50 P 1
13 --- 37.7 57.0 4.8 40.0 56.6 NO 38 P 1
166 --- 27.1 57.2 4.8 40.0 56.6 NO 38 P 1
120 --- 28.4 58.4 4.2 39.9 56.6 NO 38 P 1
18 15 36.7 57.7 4.7 39.8 57.4 YES P 1
75 16 30.7 58.6 4.5 39.5 57.3 YES P 1
31 17 34.7 57.4 4.7 39.4 56.9 YES P 1
53 18 32.1 56.9 4.5 39.2 56.3 YES P 1
76 --- 30.7 57.8 4.5 39.2 56.3 NO 58 P 1
56 --- 32.1 56.1 4.7 39.2 56.3 NO 58 P 1
46 --- 32.6 56.7 4.6 38.5 56.1 NO 58 P 1
68 --- 31.5 56.7 4.7 38.5 56.1 NO 58 P 1
60 --- 31.7 56.5 4.7 38.5 56.1 NO 58 P 1
58 19 31.9 57.8 4.5 38.1 56.4 YES P 1
25 20 35.6 57.6 5.3 37.8 57.5 YES P 1
133 21 28.1 57.4 4.2 37.7 56.8 YES P 1
167 --- 27.1 57.3 4.9 37.7 57.0 NO 46 P 1
35 22 33.9 57.5 4.0 37.5 57.5 YES P 1
155 23 27.4 57.0 4.2 37.2 56.6 YES P 1
47 --- 32.5 58.7 5.3 37.0 57.0 NO 64 P 1
39 24 33.1 58.0 5.8 36.9 57.5 YES P 1
162 25 27.2 57.2 4.9 36.9 56.4 YES P 1
26 26 35.6 55.7 4.8 36.8 55.6 YES P 1
33 --- 34.2 57.4 5.0 36.8 57.2 NO 48 P 1
123 --- 28.3 57.7 5.3 36.1 57.5 NO 71 P 1
40 27 33.1 58.1 6.0 35.9 58.0 YES P 1
81 28 30.2 58.0 4.6 35.9 57.1 YES P 1
36 29 33.6 58.4 5.1 35.6 58.0 YES P 1
49 30 32.5 56.6 4.7 35.5 56.8 YES P 1
129 31 28.1 56.6 4.7 35.4 56.1 YES P 1
70 32 31.4 58.5 5.2 35.4 58.1 YES P 1
89 --- 29.8 57.8 4.8 35.4 58.1 NO 81 P 1
54 33 32.1 57.2 4.5 35.3 57.0 YES P 1
45 --- 32.6 58.0 4.8 35.1 58.2 NO 65 P 1
144 34 27.7 59.2 4.4 34.8 58.2 YES P 1
168 35 27.1 58.0 4.6 34.6 58.2 YES P 1
52 --- 32.2 57.5 4.8 34.6 58.2 NO 86 P 1
90 36 29.7 59.0 5.1 34.6 58.1 YES P 1
140 --- 27.8 58.4 4.5 34.6 58.1 NO 88 P 1
136 --- 27.9 58.6 5.1 34.6 58.1 NO 89 P 1
77 37 30.6 57.8 4.9 34.4 57.5 YES P 1
57 38 32.0 57.6 4.6 34.3 57.2 YES P 1
92 39 29.5 57.1 4.6 34.3 57.1 YES P 1
113 40 28.7 57.2 4.0 34.2 56.6 YES P 1
98 41 29.3 55.9 4.5 34.2 55.9 YES P 1
126 42 28.3 56.7 4.0 34.1 56.6 YES P 1
110 --- 28.7 58.0 4.4 34.1 57.9 NO 92 P 1
97 43 29.4 57.0 4.1 34.0 56.5 YES P 1
72 44 30.9 56.6 3.8 33.9 56.2 YES P 1
50 45 32.3 56.9 4.6 33.9 56.6 YES P 1
51 46 32.3 58.2 4.3 33.6 57.8 YES P 1
41 --- 33.0 58.1 4.8 33.6 57.9 NO 89 P 1
69 47 31.4 56.7 5.1 33.6 56.3 YES P 1
105 48 29.0 58.8 4.7 33.5 58.5 YES P 1
42 --- 33.0 57.9 5.1 33.5 58.1 NO 79 P 1
122 --- 28.3 58.8 4.8 33.5 58.7 NO 104 P 1
64 --- 31.7 56.4 5.3 33.5 56.2 NO 103 P 1
147 49 27.5 57.3 4.1 33.4 57.2 YES P 1
96 --- 29.4 58.0 4.6 33.4 57.7 NO 81 P 1
94 50 29.5 57.6 4.5 33.3 57.2 YES P 1
135 51 28.0 57.4 3.8 33.3 57.1 YES P 1
143 52 27.7 57.8 3.9 33.3 56.7 YES P 1
87 53 30.0 58.1 5.6 33.3 58.1 YES P 1
139 54 27.9 56.6 4.9 33.2 56.2 YES P 1
93 --- 29.5 57.2 3.6 33.2 56.3 NO 99 P 1
43 55 32.9 60.0 5.0 33.2 60.0 YES P 1
101 56 29.2 57.3 5.0 33.2 57.1 YES P 1
82 --- 30.1 56.7 4.0 33.2 56.3 NO 115 P 1
138 57 27.9 58.7 4.6 33.2 58.4 YES P 1
137 58 27.9 57.6 4.3 33.0 57.0 YES P 1
165 59 27.2 57.5 4.6 32.9 57.9 YES P 1
62 60 31.7 57.0 4.5 32.9 56.9 YES P 1
61 61 31.7 58.0 4.4 32.8 57.8 YES P 1
112 --- 28.7 57.5 3.9 32.7 57.2 NO 111 P 1
86 --- 30.1 57.1 4.9 32.7 57.3 NO 72 P 1
79 --- 30.4 58.7 4.7 32.7 57.2 NO 111 P 1
59 62 31.8 56.9 4.9 32.6 57.0 YES P 1
73 63 30.9 57.3 5.4 32.6 56.9 YES P 1
169 --- 27.1 58.7 3.9 32.4 58.6 NO 77 P 1
66 64 31.6 56.8 4.5 32.4 56.8 YES P 1
103 --- 29.0 57.2 4.1 32.2 57.5 NO 85 P 1
114 65 28.7 57.3 4.8 32.2 56.9 YES P 1
71 --- 31.0 57.7 4.5 32.1 57.2 NO 110 P 1
115 66 28.6 57.1 4.4 32.1 57.0 YES P 1
100 --- 29.2 57.1 4.5 32.1 57.0 NO 134 P 1
91 67 29.6 57.5 4.9 32.1 57.2 YES P 1
157 68 27.3 57.4 5.2 32.0 57.1 YES P 1
67 69 31.5 56.9 4.9 32.0 56.6 YES P 1
134 --- 28.0 58.4 3.9 31.9 58.0 NO 131 P 1
109 70 28.8 58.3 5.0 31.8 57.9 YES P 1
158 71 27.3 58.3 4.4 31.7 58.5 YES P 1
99 --- 29.3 59.1 4.2 31.7 58.5 NO 141 P 1
131 72 28.1 57.8 4.4 31.6 57.1 YES P 1
80 73 30.3 57.6 3.7 31.6 57.6 YES P 1
85 74 30.1 58.5 5.2 31.6 58.6 YES P 1
102 75 29.0 56.7 5.1 31.5 56.6 YES P 1
108 76 28.8 58.1 4.9 31.4 57.7 YES P 1
124 --- 28.3 57.0 3.8 31.3 56.9 NO 101 P 1
106 77 28.9 58.3 4.9 31.1 58.2 YES P 1
174 78 26.9 57.8 4.9 31.1 56.8 YES P 1
95 79 29.5 59.1 4.3 31.0 58.4 YES P 1
141 --- 27.8 58.0 4.7 31.0 58.3 NO 149 P 1
130 --- 28.1 57.5 5.1 31.0 57.0 NO 127 P 1
128 --- 28.1 59.0 4.3 30.9 58.9 NO 86 P 1
149 80 27.5 57.2 4.2 30.7 57.0 YES P 1
161 81 27.2 58.4 4.9 30.7 57.4 YES P 1
151 82 27.5 56.9 4.1 30.7 56.4 YES P 1
117 83 28.6 57.2 4.0 30.6 57.4 YES P 1
88 84 30.0 58.3 5.2 30.5 58.2 YES P 1
107 85 28.9 57.4 4.7 30.3 57.9 YES P 1
163 86 27.2 57.9 4.9 30.2 57.7 YES P 1
152 87 27.4 58.4 3.9 29.9 57.8 YES P 1
121 88 28.3 58.6 5.5 29.8 58.1 YES P 1
175 89 26.9 56.8 4.9 29.5 57.2 YES P 1
154 90 27.4 57.5 4.1 29.5 57.4 YES P 1
164 --- 27.2 58.7 3.6 29.5 57.4 NO 155 P 1
159 91 27.3 57.7 3.7 29.2 57.5 YES P 1
119 92 28.5 57.0 4.2 29.1 56.9 YES P 1
127 93 28.2 57.4 3.9 28.9 57.1 YES P 1
172 94 27.0 58.2 5.0 28.8 58.0 YES P 1
170 --- 27.1 58.2 4.0 28.8 58.2 NO 162 P 1
153 95 27.4 57.4 4.7 28.7 57.0 YES P 1
171 96 27.0 57.2 4.2 28.3 57.3 YES P 1
156 97 27.4 58.0 4.9 27.9 58.4 YES P 1
160 98 27.3 57.8 4.8 27.8 57.5 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (175 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 47.3281
Mean LLG = -25.6151
Percent used for purge = 75%
Cutoff for acceptance = 29.1
All Z-scores over 8 retained
Number of solutions stored before purge = 98
Number of solutions stored (deleted) after purge = 92 (6)
------------
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 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 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 #VRMS 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
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_All_atom_trunc_0.039428_
rad_1_mrbump/data/loc0_ALL_All_atom_trunc_0.039428_rad_1/unmod/mr/phaser/phaser_lo
c0_ALL_All_atom_trunc_0.039428_rad_1_UNMOD.sol
CPU Time: 0 days 1 hrs 4 mins 19.31 secs ( 3859.31 secs)
Finished: Sun Aug 25 22:02:29 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
New Best Solution Overall (with all components)
Best Solution: TOP LL-GAIN = 47.3
No definite solutions found with lower cutoff - increase cutoff for next peak
selection
Selection by percent
Rotation function peak cutoff = 75.00%
Translation function peak cutoff = 75.00%
CPU Time: 0 days 1 hrs 4 mins 19.34 secs ( 3859.34 secs)
Finished: Sun Aug 25 22:02:29 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 1 hrs 4 mins 19.34 secs ( 3859.34 secs)
Finished: Sun Aug 25 22:02:29 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
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: 15.66 14.2343 13.2158
The boxscale is: 4
Unit Cell: 62.64 56.94 52.86 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 1.47227
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 144 128 120
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 (92 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1: MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #1 with respect to the real structure is 0.92
The input RmsD of model #2 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #2 with respect to the real structure is 0.92
The input RmsD of model #3 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #3 with respect to the real structure is 0.92
The input RmsD of model #4 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #4 with respect to the real structure is 0.92
The input RmsD of model #5 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #5 with respect to the real structure is 0.92
The input RmsD of model #6 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #6 with respect to the real structure is 0.92
The input RmsD of model #7 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #7 with respect to the real structure is 0.92
The input RmsD of model #8 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #8 with respect to the real structure is 0.92
The input RmsD of model #9 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #9 with respect to the real structure is 0.92
The input RmsD of model #10 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #10 with respect to the real structure is 0.92
The input RmsD of model #11 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #11 with respect to the real structure is 0.92
The input RmsD of model #12 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #12 with respect to the real structure is 0.92
The input RmsD of model #13 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #13 with respect to the real structure is 0.92
The input RmsD of model #14 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #14 with respect to the real structure is 0.92
The input RmsD of model #15 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #15 with respect to the real structure is 0.92
The input RmsD of model #16 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #16 with respect to the real structure is 0.92
The input RmsD of model #17 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #17 with respect to the real structure is 0.92
The input RmsD of model #18 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #18 with respect to the real structure is 0.92
The input RmsD of model #19 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #19 with respect to the real structure is 0.92
The input RmsD of model #20 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #20 with respect to the real structure is 0.92
The input RmsD of model #21 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #21 with respect to the real structure is 0.92
The input RmsD of model #22 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #22 with respect to the real structure is 0.92
The input RmsD of model #23 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #23 with respect to the real structure is 0.92
The input RmsD of model #24 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #24 with respect to the real structure is 0.92
The input RmsD of model #25 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #25 with respect to the real structure is 0.92
The input RmsD of model #26 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #26 with respect to the real structure is 0.92
The input RmsD of model #27 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #27 with respect to the real structure is 0.92
The input RmsD of model #28 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #28 with respect to the real structure is 0.92
The input RmsD of model #29 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #29 with respect to the real structure is 0.92
The input RmsD of model #30 with respect to the real structure is 0.92
Allowed range (resolution and radius dependent) is 0.92 to 1.20
The initial RmsD of model #30 with respect to the real structure is 0.92
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.588727
Final VRMS delta = 0.000000
RMSD upper limit(s): 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20 1.20
1.20 1.20 1.20 1.20
RMSD lower 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
Averages calculated from contents of pdb file(s)
Average molecular weight = 967.22
Integration Sphere
The integration sphere is: 14.3701
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 1.5483
Unit Cell: 31.58 30.15 29.13 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: [-0.266 -0.866 -0.424]
[ 0.933 -0.342 0.113]
[-0.243 -0.366 0.899]
Rotation (Euler): ( 165.060 26.033 303.605)
Translation: (-1.749 0.187 0.055)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 72 64 64
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 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00341462
Sigma of Scores: 6.79181
Highest Score: 30.3107
Highest Z-score: 4.46233
Lowest Score: -26.5468
Lowest Z-score: -3.90915
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.3107 scaled to 100.
Mean 0.00341462 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 235 sites over 67.5% of top
235 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.46
2 223.6 29.8 218.5 97.3 4.34
3 118.5 125.8 22.6 96.5 4.31
#SITES = 235: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.260927
3 96.539491
$$
Top 235 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 92
0% 100%
|================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 21.2202 (8.81)
Highest Score (Z-score): 62.1629 (4.65)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 24 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 7 320.5 43.2 316.2 +62.16 4.65 0.0 2 92.8/ 92.8
2 4 310.5 40.9 324.2 +60.09 4.41 7.1 3 95.6/ 95.6
3 1 313.0 47.9 323.5 +60.05 4.41 7.4 3 100.0/100.0
#SITES = 24: 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 $$
1 62.162863 2
2 60.086036 3
3 60.045937 3
4 59.588351 3
5 57.329728 4
6 57.027633 4
7 56.855600 2
8 56.416058 2
9 56.409053 5
10 56.293902 2
11 55.847633 4
12 55.758670 4
13 55.673070 4
14 55.601138 5
15 55.233135 2
16 54.898090 2
17 54.481229 1
18 54.424619 2
19 53.663227 2
20 53.507894 1
21 53.498909 2
22 52.799890 2
23 52.684811 2
24 52.340144 1
$$
--------------------------
ROTATION FUNCTION #2 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00173271
Sigma of Scores: 7.22786
Highest Score: 32.9033
Highest Z-score: 4.55254
Lowest Score: -26.1117
Lowest Z-score: -3.6124
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.9033 scaled to 100.
Mean -0.00173271 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 125 sites over 67.5% of top
125 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 49.3 132.9 149.8 100.0 4.55
2 107.4 24.8 227.1 98.9 4.50
3 111.4 26.2 229.3 96.7 4.40
#SITES = 125: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.928017
3 96.683440
$$
Top 125 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #2 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #2 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 19.4475 (9.48)
Highest Score (Z-score): 58.3904 (4.11)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 71 243.5 67.4 188.0 +58.39 4.11 0.0 3 71.5/ 82.0
2 1 49.3 132.9 149.8 +56.27 3.88 175.3 8 100.0/100.0
3 26 294.1 99.9 3.3 +55.81 3.83 178.7 3 79.7/ 79.7
#SITES = 13: 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 $$
1 58.390386 3
2 56.268214 8
3 55.807228 3
4 55.510470 3
5 55.339055 4
6 54.503799 1
7 53.456681 1
8 53.162647 1
9 51.907531 1
10 51.482827 2
11 49.516561 2
12 49.486407 1
13 49.227941 1
$$
--------------------------
ROTATION FUNCTION #3 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.4 PAK=0 LLG=46
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000622693
Sigma of Scores: 5.92421
Highest Score: 26.2278
Highest Z-score: 4.42712
Lowest Score: -22.109
Lowest Z-score: -3.73207
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.2278 scaled to 100.
Mean 0.000622693 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 133 sites over 67.5% of top
133 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.43
2 223.6 29.8 218.5 99.6 4.41
3 319.8 147.1 41.2 99.2 4.39
#SITES = 133: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.639481
3 99.197692
$$
Top 133 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #3 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #3 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 20.756 (8.29)
Highest Score (Z-score): 57.79 (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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 313.0 47.9 323.5 +57.79 4.47 0.0 3 100.0/100.0
2 8 320.5 43.2 316.2 +56.71 4.34 7.4 2 92.5/ 92.5
3 21 310.5 40.9 324.2 +54.24 4.04 7.3 2 82.6/ 84.7
#SITES = 14: 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 $$
1 57.789973 3
2 56.713898 2
3 54.243342 2
4 51.638960 4
5 51.633484 3
6 51.505942 1
7 51.245888 1
8 51.114343 2
9 50.114824 1
10 50.038790 1
11 49.618231 1
12 49.403972 2
13 49.236480 1
14 48.878155 2
$$
--------------------------
ROTATION FUNCTION #4 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00616238
Sigma of Scores: 6.5158
Highest Score: 30.2965
Highest Z-score: 4.65064
Lowest Score: -24.5873
Lowest Z-score: -3.77254
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.2965 scaled to 100.
Mean -0.00616238 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 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 4.65
2 130.4 129.9 29.0 99.6 4.63
3 137.1 127.0 35.0 98.9 4.60
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.629535
3 98.879989
$$
Top 109 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #4 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #4 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 20.6686 (8.61)
Highest Score (Z-score): 57.2115 (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 29 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 131.6 134.3 35.3 +57.21 4.24 0.0 4 100.0/100.0
2 4 123.6 129.8 29.3 +56.86 4.20 7.4 5 98.5/ 98.5
3 2 130.4 129.9 29.0 +56.46 4.15 7.0 8 99.6/ 99.6
#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 $$
1 57.211539 4
2 56.864063 5
3 56.461073 8
4 55.930689 2
5 55.782281 1
6 55.378525 2
7 54.514318 3
8 54.336605 2
9 53.523566 4
10 53.299269 2
11 52.827521 2
12 52.450331 4
13 52.324281 3
14 52.306275 2
15 52.034896 1
16 51.684742 2
17 51.237364 2
18 50.036198 3
19 50.008412 2
20 49.935530 1
21 49.882794 1
22 49.437810 1
23 49.189929 1
24 49.073119 1
25 48.735469 1
26 48.663359 1
27 48.318815 1
28 48.271232 1
29 48.120104 1
$$
--------------------------
ROTATION FUNCTION #5 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00517974
Sigma of Scores: 6.56469
Highest Score: 26.056
Highest Z-score: 3.96832
Lowest Score: -23.1733
Lowest Z-score: -3.53078
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.056 scaled to 100.
Mean 0.00517974 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 285 sites over 67.5% of top
285 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 3.97
2 233.2 52.2 200.9 97.0 3.85
3 240.4 49.6 194.8 96.5 3.83
#SITES = 285: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.975420
3 96.530373
$$
Top 285 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #5 of 92
0% 100%
|===================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #5 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 18.1731 (8.52)
Highest Score (Z-score): 66.1168 (5.63)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 5 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 91 55.8 70.8 196.0 +66.12 5.63 0.0 3 79.0/ 79.0
2 22 63.3 75.2 190.5 +62.91 5.25 9.1 1 90.2/ 90.2
3 176 59.8 67.9 189.4 +62.71 5.23 7.0 3 72.3/ 76.2
#SITES = 5: 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 $$
1 66.116777 3
2 62.913950 1
3 62.712228 3
4 55.316409 2
5 54.678916 1
$$
--------------------------
ROTATION FUNCTION #6 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00340648
Sigma of Scores: 6.53644
Highest Score: 29.2732
Highest Z-score: 4.47898
Lowest Score: -25.0377
Lowest Z-score: -3.82996
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.2732 scaled to 100.
Mean -0.00340648 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 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.2 44.1 214.8 100.0 4.48
2 245.2 73.8 187.3 95.6 4.28
3 48.3 48.8 209.1 95.0 4.26
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.574735
3 95.037236
$$
Top 128 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #6 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #6 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 16.1324 (9.30)
Highest Score (Z-score): 59.8104 (4.70)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 36 294.1 99.9 3.3 +59.81 4.70 0.0 3 78.1/ 78.1
2 9 112.2 111.7 7.3 +55.36 4.22 177.0 2 87.8/ 87.8
3 8 131.6 134.3 35.3 +53.93 4.06 178.3 3 88.7/ 88.7
#SITES = 14: 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 $$
1 59.810369 3
2 55.360300 2
3 53.930345 3
4 53.511516 2
5 53.301917 2
6 53.125225 3
7 52.029177 1
8 51.721587 1
9 50.754234 1
10 50.441390 1
11 49.999570 1
12 49.856658 2
13 49.281536 1
14 49.228919 2
$$
--------------------------
ROTATION FUNCTION #7 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=5.5 PAK=0 LLG=43
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00457765
Sigma of Scores: 6.06943
Highest Score: 28.2717
Highest Z-score: 4.6588
Lowest Score: -23.7105
Lowest Z-score: -3.90579
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.2717 scaled to 100.
Mean -0.00457765 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 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.66
2 320.5 43.2 316.2 98.3 4.58
3 322.3 55.9 316.2 94.1 4.38
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.290802
3 94.114615
$$
Top 86 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #7 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #7 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 17.9345 (8.57)
Highest Score (Z-score): 53.8938 (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 20 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 11 224.0 49.8 211.4 +53.89 4.20 0.0 2 86.4/ 86.4
2 15 215.6 52.0 215.8 +52.50 4.03 6.9 2 83.8/ 83.8
3 2 320.5 43.2 316.2 +52.25 4.00 179.9 2 98.3/ 98.3
#SITES = 20: 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 $$
1 53.893808 2
2 52.495570 2
3 52.245232 2
4 51.065495 1
5 50.859310 2
6 50.762123 2
7 49.509302 2
8 48.969160 2
9 48.693787 2
10 47.312710 3
11 46.831886 2
12 46.782893 2
13 46.182420 2
14 46.132083 1
15 45.878102 1
16 45.710595 1
17 45.539237 1
18 45.466626 1
19 45.264344 1
20 45.204222 1
$$
--------------------------
ROTATION FUNCTION #8 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00253454
Sigma of Scores: 6.73428
Highest Score: 29.7508
Highest Z-score: 4.41819
Lowest Score: -24.7259
Lowest Z-score: -3.67128
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.7508 scaled to 100.
Mean -0.00253454 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 152 sites over 67.5% of top
152 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.42
2 153.0 44.5 303.1 92.9 4.10
3 224.0 49.8 211.4 92.2 4.07
#SITES = 152: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.883400
3 92.223258
$$
Top 152 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #8 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #8 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 15.3274 (8.49)
Highest Score (Z-score): 54.6931 (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 34 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 211.8 27.6 231.5 +54.69 4.64 0.0 5 91.8/ 91.8
2 1 143.0 44.0 311.4 +53.98 4.55 46.1 2 100.0/100.0
3 12 132.9 42.4 319.5 +52.90 4.43 48.3 4 84.7/ 88.2
#SITES = 34: 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 $$
1 54.693119 5
2 53.979402 2
3 52.903618 4
4 52.676874 2
5 51.595372 2
6 51.331025 3
7 51.089567 1
8 50.977785 3
9 50.875565 2
10 50.756717 2
11 50.678046 2
12 49.769502 2
13 49.750382 2
14 49.452418 1
15 49.248781 6
16 49.219243 3
17 49.184307 1
18 48.994626 1
19 48.101654 2
20 47.737739 2
21 47.606712 2
22 47.253230 1
23 46.593862 1
24 46.389887 1
25 46.196871 1
26 46.133987 1
27 46.065898 2
28 45.842472 1
29 45.664971 1
30 45.448844 1
31 45.431861 1
32 45.371177 1
33 45.217296 1
34 44.859138 1
$$
--------------------------
ROTATION FUNCTION #9 OF 92
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00889529
Sigma of Scores: 6.5886
Highest Score: 28.4587
Highest Z-score: 4.31803
Lowest Score: -26.5564
Lowest Z-score: -4.03201
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.4587 scaled to 100.
Mean 0.00889529 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 168 sites over 67.5% of top
168 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 324.0 141.7 51.0 100.0 4.32
2 326.6 147.9 55.6 98.9 4.27
3 319.8 147.1 41.2 98.1 4.24
#SITES = 168: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.871709
3 98.093322
$$
Top 168 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #9 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #9 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 15.5872 (8.19)
Highest Score (Z-score): 55.3794 (4.86)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 153 59.9 73.5 186.5 +55.38 4.86 0.0 2 68.3/ 73.6
2 48 237.1 63.9 195.9 +54.69 4.78 179.4 2 78.8/ 80.7
3 115 243.5 67.4 188.0 +52.83 4.55 175.9 3 70.9/ 77.0
#SITES = 13: 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 $$
1 55.379442 2
2 54.692527 2
3 52.826919 3
4 51.947735 2
5 50.303247 4
6 48.926135 2
7 48.892566 1
8 48.429003 4
9 48.199445 1
10 48.007301 1
11 46.134334 1
12 46.091766 1
13 45.801662 1
$$
---------------------------
ROTATION FUNCTION #10 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000637421
Sigma of Scores: 6.7541
Highest Score: 30.8403
Highest Z-score: 4.56606
Lowest Score: -23.9622
Lowest Z-score: -3.54789
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.8403 scaled to 100.
Mean 0.000637421 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 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 43.9 40.0 222.0 100.0 4.57
2 223.6 29.8 218.5 97.6 4.45
3 46.8 59.1 229.8 96.5 4.41
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.567215
3 96.528347
$$
Top 89 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #10 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #10 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 16.5745 (8.45)
Highest Score (Z-score): 55.0399 (4.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 61 117.8 109.8 11.8 +55.04 4.55 0.0 1 71.3/ 71.3
2 4 46.2 44.1 214.8 +53.56 4.38 179.3 5 96.3/ 96.3
3 30 313.0 47.9 323.5 +53.04 4.32 177.1 1 77.3/ 77.3
#SITES = 14: 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 $$
1 55.039873 1
2 53.557311 5
3 53.036673 1
4 52.992423 2
5 52.742642 1
6 51.759143 6
7 51.292473 7
8 50.383157 2
9 48.875373 2
10 47.748561 1
11 46.227445 1
12 46.193352 1
13 46.029941 1
14 45.880217 1
$$
---------------------------
ROTATION FUNCTION #11 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.4 PAK=0 LLG=42
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00576544
Sigma of Scores: 6.39683
Highest Score: 29.8962
Highest Z-score: 4.6727
Lowest Score: -24.9571
Lowest Z-score: -3.90239
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.8962 scaled to 100.
Mean 0.00576544 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 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 319.8 147.1 41.2 100.0 4.67
2 310.9 151.3 33.1 95.2 4.45
3 324.0 141.7 51.0 90.0 4.21
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.163758
3 90.026680
$$
Top 96 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #11 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #11 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 15.6688 (8.41)
Highest Score (Z-score): 53.9441 (4.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 21 315.4 43.5 314.8 +53.94 4.55 0.0 2 79.9/ 79.9
2 76 114.1 102.5 13.1 +52.19 4.34 180.0 1 69.6/ 69.6
3 48 117.8 109.8 11.8 +51.27 4.23 179.6 2 72.4/ 72.9
#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 $$
1 53.944099 2
2 52.193285 1
3 51.272584 2
4 50.284151 1
5 50.163967 4
6 50.151243 3
7 50.148852 2
8 49.362190 1
9 49.191154 2
10 48.940128 3
11 48.889541 2
12 47.710587 2
13 47.569683 2
14 45.362506 1
15 45.295542 1
16 44.724792 1
$$
---------------------------
ROTATION FUNCTION #12 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.001684
Sigma of Scores: 6.72502
Highest Score: 33.0644
Highest Z-score: 4.91687
Lowest Score: -26.5797
Lowest Z-score: -3.95211
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.0644 scaled to 100.
Mean -0.001684 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 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.7 126.3 21.3 100.0 4.92
2 143.0 44.0 311.4 89.2 4.39
3 282.9 54.4 234.8 87.7 4.31
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 89.216448
3 87.719541
$$
Top 77 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #12 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #12 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 12.7412 (9.10)
Highest Score (Z-score): 55.7656 (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 20 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 131.7 126.3 21.3 +55.77 4.73 0.0 8 100.0/100.0
2 2 143.0 44.0 311.4 +54.14 4.55 103.5 1 89.2/ 89.2
3 7 138.0 42.0 320.9 +53.57 4.49 100.1 5 86.3/ 86.3
#SITES = 20: 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 $$
1 55.765645 8
2 54.141352 1
3 53.567802 5
4 53.363864 1
5 53.339101 3
6 51.842549 2
7 50.638885 3
8 49.263416 1
9 49.239969 4
10 49.109655 1
11 49.095865 3
12 48.129482 3
13 48.086645 2
14 47.154230 2
15 47.141013 2
16 46.834725 1
17 46.727207 1
18 46.454789 1
19 46.425932 3
20 46.084188 1
$$
---------------------------
ROTATION FUNCTION #13 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16 RFZ=3.7 TFZ=5.4 PAK=0 LLG=41
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00734364
Sigma of Scores: 6.9428
Highest Score: 30.075
Highest Z-score: 4.33077
Lowest Score: -24.847
Lowest Z-score: -3.57988
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.075 scaled to 100.
Mean 0.00734364 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 155 sites over 67.5% of top
155 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 220.6 137.4 143.0 100.0 4.33
2 233.2 52.2 200.9 97.0 4.20
3 237.5 48.1 191.0 96.8 4.19
#SITES = 155: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.020589
3 96.811691
$$
Top 155 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #13 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #13 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 13.595 (8.58)
Highest Score (Z-score): 54.3678 (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 11 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 18 243.5 67.4 188.0 +54.37 4.75 0.0 5 87.5/ 87.5
2 133 59.9 73.5 186.5 +53.77 4.68 175.9 2 69.0/ 73.4
3 37 237.1 63.9 195.9 +50.43 4.29 8.6 4 80.1/ 91.5
#SITES = 11: 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 $$
1 54.367818 5
2 53.769170 2
3 50.431201 4
4 48.157557 3
5 46.773199 3
6 46.513146 1
7 46.368131 1
8 46.195998 1
9 45.953651 3
10 44.463499 1
11 44.236883 1
$$
---------------------------
ROTATION FUNCTION #14 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.9 TFZ=5.3 PAK=0 LLG=40
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.0 67.4 195.6 FRAC 0.30 0.01 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00846443
Sigma of Scores: 6.93
Highest Score: 29.0363
Highest Z-score: 4.19116
Lowest Score: -27.0836
Lowest Z-score: -3.90695
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.0363 scaled to 100.
Mean -0.00846443 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 180 sites over 67.5% of top
180 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.8 59.1 229.8 100.0 4.19
2 223.6 29.8 218.5 98.2 4.12
3 143.0 44.0 311.4 95.7 4.01
#SITES = 180: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.196096
3 95.657457
$$
Top 180 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #14 of 92
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #14 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 13.6962 (8.36)
Highest Score (Z-score): 56.0676 (5.07)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 7 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 63.3 75.2 190.5 +56.07 5.07 0.0 3 93.2/ 93.2
2 38 297.6 104.2 9.1 +51.34 4.50 178.8 5 81.7/ 81.7
3 21 315.4 43.5 314.8 +48.65 4.18 102.0 2 84.2/ 91.6
#SITES = 7: 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 $$
1 56.067586 3
2 51.336497 5
3 48.646570 2
4 47.426733 1
5 46.455067 1
6 46.251940 1
7 46.009127 1
$$
---------------------------
ROTATION FUNCTION #15 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=5.5 TFZ=4.7 PAK=0 LLG=40
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00649709
Sigma of Scores: 6.57256
Highest Score: 29.0887
Highest Z-score: 4.42479
Lowest Score: -26.0421
Lowest Z-score: -3.96323
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.0887 scaled to 100.
Mean 0.00649709 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 199 sites over 67.5% of top
199 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 36.5 43.7 228.8 100.0 4.42
2 223.6 29.8 218.5 99.5 4.40
3 313.0 47.9 323.5 95.3 4.22
#SITES = 199: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.480595
3 95.286503
$$
Top 199 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #15 of 92
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #15 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 12.7732 (8.48)
Highest Score (Z-score): 52.1493 (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 21 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 320.5 43.2 316.2 +52.15 4.64 0.0 2 94.4/ 94.4
2 4 310.5 40.9 324.2 +49.60 4.34 7.1 3 95.1/ 95.1
3 2 223.6 29.8 218.5 +48.07 4.16 177.7 3 99.5/ 99.5
#SITES = 21: 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 $$
1 52.149318 2
2 49.601736 3
3 48.069752 3
4 48.051493 3
5 47.796464 2
6 47.521703 2
7 47.282063 3
8 46.673697 3
9 46.564330 4
10 46.396206 1
11 46.367629 3
12 46.281797 2
13 46.169786 2
14 45.836361 5
15 45.780364 2
16 44.509940 2
17 44.101478 2
18 44.018986 4
19 42.696189 1
20 42.639037 1
21 42.622727 1
$$
---------------------------
ROTATION FUNCTION #16 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=4.5 PAK=0 LLG=39
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 121.1 114.4 17.7 FRAC -0.74 -0.01 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00676031
Sigma of Scores: 6.49626
Highest Score: 28.2282
Highest Z-score: 4.34634
Lowest Score: -23.8053
Lowest Z-score: -3.66342
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.2282 scaled to 100.
Mean -0.00676031 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 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 120.2 132.8 5.2 100.0 4.35
2 109.9 133.7 2.6 97.2 4.23
3 320.5 43.2 316.2 95.7 4.16
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.230347
3 95.678066
$$
Top 113 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #16 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #16 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 15.1274 (8.60)
Highest Score (Z-score): 51.3759 (4.21)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 3 320.5 43.2 316.2 +51.38 4.21 0.0 2 95.7/ 95.7
2 6 223.6 29.8 218.5 +51.34 4.21 177.7 5 94.2/ 94.2
3 46 49.3 132.9 149.8 +48.89 3.93 170.4 1 76.6/ 76.6
#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 $$
1 51.375928 2
2 51.335255 5
3 48.890302 1
4 47.361053 2
5 46.705478 2
6 46.688881 2
7 46.340289 3
8 46.107282 1
9 45.749106 2
10 45.726574 4
11 45.726572 1
12 45.228730 1
13 45.157602 1
14 44.988262 1
15 44.926675 2
16 43.906290 3
17 43.799863 1
18 43.152452 1
19 42.888859 1
20 42.665850 1
21 42.603337 1
22 42.566560 1
$$
---------------------------
ROTATION FUNCTION #17 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=4.7 PAK=0 LLG=39
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.000426097
Sigma of Scores: 6.69466
Highest Score: 29.8852
Highest Z-score: 4.46409
Lowest Score: -27.9593
Lowest Z-score: -4.17629
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.8852 scaled to 100.
Mean -0.000426097 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 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.46
2 320.5 43.2 316.2 98.6 4.40
3 318.0 47.4 325.1 98.6 4.40
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.645501
3 98.565417
$$
Top 127 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #17 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #17 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 14.0901 (8.65)
Highest Score (Z-score): 56.5935 (4.92)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 320.5 43.2 316.2 +56.59 4.92 0.0 3 98.6/ 98.6
2 1 313.0 47.9 323.5 +53.82 4.59 7.4 3 100.0/100.0
3 4 315.6 40.4 325.5 +51.79 4.36 7.1 2 92.2/ 92.2
#SITES = 13: 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 $$
1 56.593466 3
2 53.816387 3
3 51.792711 2
4 49.325752 1
5 48.822358 3
6 48.671069 1
7 47.993289 1
8 47.383515 2
9 47.164981 1
10 46.607229 1
11 46.541868 1
12 46.231992 1
13 46.175676 1
$$
---------------------------
ROTATION FUNCTION #18 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.4 TFZ=4.5 PAK=0 LLG=39
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.5 112.2 4.7 FRAC -0.45 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0024777
Sigma of Scores: 6.59822
Highest Score: 29.7267
Highest Z-score: 4.50488
Lowest Score: -28.4144
Lowest Z-score: -4.30675
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.7267 scaled to 100.
Mean 0.0024777 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 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.8 59.1 229.8 100.0 4.50
2 130.2 126.9 35.2 92.5 4.17
3 50.7 55.5 222.7 89.6 4.04
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.515750
3 89.638008
$$
Top 91 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #18 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #18 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 14.5569 (8.76)
Highest Score (Z-score): 50.4821 (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 25 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 23 224.0 49.8 211.4 +50.48 4.10 0.0 3 78.6/ 78.6
2 18 135.5 47.6 324.3 +49.28 3.97 77.6 4 80.7/ 86.3
3 10 313.0 47.9 323.5 +47.76 3.79 178.2 2 84.8/ 84.8
#SITES = 25: 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 $$
1 50.482091 3
2 49.279959 4
3 47.763860 2
4 47.552351 1
5 47.292777 1
6 46.923395 2
7 46.745181 2
8 46.397434 1
9 45.833528 2
10 45.788781 3
11 45.697979 1
12 45.560309 1
13 45.186824 2
14 44.935068 1
15 44.414563 1
16 43.645204 2
17 43.479709 3
18 43.455734 1
19 43.327483 3
20 43.189665 2
21 42.993348 1
22 42.989460 2
23 42.481351 1
24 42.093982 1
25 42.063661 1
$$
---------------------------
ROTATION FUNCTION #19 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.4 TFZ=4.5 PAK=0 LLG=38
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.4 122.2 12.1 FRAC -0.67 0.01 -0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00392502
Sigma of Scores: 6.50281
Highest Score: 27.46
Highest Z-score: 4.22339
Lowest Score: -25.8519
Lowest Z-score: -3.97489
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.46 scaled to 100.
Mean -0.00392502 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 185 sites over 67.5% of top
185 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 211.8 27.6 231.5 100.0 4.22
2 223.6 29.8 218.5 97.5 4.12
3 315.4 43.5 314.8 97.4 4.11
#SITES = 185: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.475120
3 97.431215
$$
Top 185 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #19 of 92
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #19 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 13.0771 (8.89)
Highest Score (Z-score): 50.4695 (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 30 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 223.6 29.8 218.5 +50.47 4.20 0.0 6 97.5/100.0
2 3 315.4 43.5 314.8 +48.46 3.98 176.4 2 97.4/ 97.4
3 20 237.3 92.1 165.6 +47.86 3.91 76.3 2 85.9/ 85.9
#SITES = 30: 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 $$
1 50.469452 6
2 48.464015 2
3 47.863102 2
4 47.098392 2
5 46.177454 2
6 45.748014 2
7 45.108184 1
8 44.907238 2
9 44.681336 3
10 44.670773 1
11 44.634830 3
12 44.577996 1
13 44.526120 1
14 44.417505 2
15 44.098757 2
16 44.047770 2
17 43.877308 1
18 43.847355 3
19 43.204278 3
20 42.542339 1
21 42.455019 2
22 42.435258 1
23 42.113089 2
24 41.891242 1
25 41.864882 1
26 41.733448 1
27 41.717179 1
28 41.672672 1
29 41.196901 1
30 41.177245 1
$$
---------------------------
ROTATION FUNCTION #20 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=5.3 PAK=0 LLG=38
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00512969
Sigma of Scores: 6.41809
Highest Score: 28.9808
Highest Z-score: 4.51469
Lowest Score: -27.3352
Lowest Z-score: -4.25989
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.9808 scaled to 100.
Mean 0.00512969 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 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 239.8 55.3 207.8 100.0 4.51
2 236.4 53.8 204.4 97.2 4.39
3 236.0 49.2 210.1 95.0 4.29
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.217318
3 94.987607
$$
Top 104 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #20 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #20 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 11.4711 (8.99)
Highest Score (Z-score): 54.28 (4.76)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 74 59.9 73.5 186.5 +54.28 4.76 0.0 2 71.1/ 77.6
2 104 55.8 70.8 196.0 +51.95 4.50 9.5 2 67.6/ 71.0
3 6 233.4 58.0 213.5 +50.79 4.38 175.4 9 92.3/100.0
#SITES = 13: 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 $$
1 54.280014 2
2 51.945808 2
3 50.794140 9
4 47.920767 1
5 47.454538 3
6 47.085715 2
7 46.437129 1
8 45.485996 1
9 44.779217 1
10 44.318778 1
11 44.137009 1
12 43.961048 1
13 43.868899 1
$$
---------------------------
ROTATION FUNCTION #21 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.2 PAK=0 LLG=38
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00218558
Sigma of Scores: 7.27676
Highest Score: 32.3246
Highest Z-score: 4.44187
Lowest Score: -26.6047
Lowest Z-score: -3.65642
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.3246 scaled to 100.
Mean 0.00218558 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 145 sites over 67.5% of top
145 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 211.8 27.6 231.5 100.0 4.44
2 131.7 126.3 21.3 96.3 4.28
3 45.9 19.9 218.9 91.9 4.08
#SITES = 145: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.324951
3 91.859809
$$
Top 145 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #21 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #21 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 10.7128 (9.40)
Highest Score (Z-score): 53.3361 (4.53)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 21 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 33 297.6 104.2 9.1 +53.34 4.53 0.0 1 80.0/ 80.0
2 13 294.1 99.9 3.3 +52.86 4.48 7.5 3 84.2/ 84.2
3 1 211.8 27.6 231.5 +50.35 4.22 174.1 5 100.0/100.0
#SITES = 21: 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 $$
1 53.336086 1
2 52.859448 3
3 50.347554 5
4 49.007370 2
5 48.380856 5
6 47.981778 4
7 47.700997 2
8 47.623522 5
9 47.302088 2
10 45.593720 2
11 45.484570 2
12 45.148138 2
13 44.968209 3
14 44.707554 2
15 44.114448 1
16 43.567455 1
17 43.505858 1
18 43.435859 1
19 43.365352 1
20 42.686536 1
21 42.685865 1
$$
---------------------------
ROTATION FUNCTION #22 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=4.0 PAK=0 LLG=38
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 123.6 109.9 15.5 FRAC -0.14 -0.49 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00396625
Sigma of Scores: 6.17066
Highest Score: 24.4839
Highest Z-score: 3.96843
Lowest Score: -26.0796
Lowest Z-score: -4.22575
Normalizing the Fast Rotation Function Scores
Maximum peak of 24.4839 scaled to 100.
Mean -0.00396625 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 299 sites over 67.5% of top
299 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 40.4 45.1 231.4 100.0 3.97
2 211.8 27.6 231.5 99.7 3.96
3 36.5 43.7 228.8 99.6 3.95
#SITES = 299: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.720322
3 99.641431
$$
Top 299 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #22 of 92
0% 100%
|====================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #22 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 13.6168 (8.34)
Highest Score (Z-score): 47.0849 (4.01)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 45 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 6 49.3 132.9 149.8 +47.08 4.01 0.0 8 97.8/ 97.8
2 2 211.8 27.6 231.5 +44.89 3.75 175.5 4 99.7/ 99.7
3 10 154.1 143.4 62.6 +44.79 3.74 176.3 5 93.8/ 93.8
#SITES = 45: 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 $$
1 47.084936 8
2 44.886623 4
3 44.788608 5
4 44.735654 3
5 44.539333 2
6 44.524931 2
7 44.338177 2
8 44.138298 1
9 44.011823 3
10 43.958340 1
11 43.441889 3
12 43.231036 1
13 43.057435 1
14 42.880422 3
15 42.633158 1
16 42.391262 1
17 41.998578 1
18 41.729692 2
19 41.720468 2
20 41.617799 3
21 41.615220 1
22 41.539643 2
23 41.280983 3
24 41.120787 4
25 41.065034 1
26 41.011348 2
27 40.997165 2
28 40.988646 1
29 40.928607 1
30 40.740778 1
31 40.642923 1
32 40.384783 2
33 40.141147 1
34 40.125524 1
35 39.678047 1
36 39.658911 1
37 39.478449 2
38 39.294298 1
39 39.136887 1
40 39.136445 1
41 39.129410 1
42 39.037793 1
43 38.819941 1
44 38.793147 1
45 38.790714 1
$$
---------------------------
ROTATION FUNCTION #23 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=37
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000249446
Sigma of Scores: 6.65436
Highest Score: 30.1533
Highest Z-score: 4.53133
Lowest Score: -24.8573
Lowest Z-score: -3.73553
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.1533 scaled to 100.
Mean 0.000249446 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 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 294.1 99.9 3.3 100.0 4.53
2 211.8 27.6 231.5 93.9 4.25
3 293.3 91.6 7.0 90.6 4.11
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.874907
3 90.629535
$$
Top 96 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #23 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #23 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.39832 (9.00)
Highest Score (Z-score): 54.3918 (5.00)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 11 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 297.6 104.2 9.1 +54.39 5.00 0.0 1 89.7/ 89.7
2 1 294.1 99.9 3.3 +54.39 5.00 7.5 5 100.0/100.0
3 2 211.8 27.6 231.5 +49.26 4.43 174.1 3 93.9/ 93.9
#SITES = 11: 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 $$
1 54.391814 1
2 54.388821 5
3 49.255782 3
4 46.429193 1
5 45.207656 1
6 44.727791 2
7 44.252978 2
8 44.226444 1
9 44.027954 1
10 43.729336 1
11 43.511100 1
$$
---------------------------
ROTATION FUNCTION #24 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=4.5 TFZ=5.8 PAK=0 LLG=37
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.4 111.7 10.7 FRAC -0.31 -0.02 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.0106185
Sigma of Scores: 6.57406
Highest Score: 27.7436
Highest Z-score: 4.22178
Lowest Score: -27.2457
Lowest Z-score: -4.14281
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.7436 scaled to 100.
Mean -0.0106185 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 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.22
2 45.9 19.9 218.9 98.9 4.18
3 45.3 143.7 47.5 96.0 4.05
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.945171
3 96.024028
$$
Top 121 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #24 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #24 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 11.7052 (8.34)
Highest Score (Z-score): 50.4929 (4.65)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 21 63.3 75.2 190.5 +50.49 4.65 0.0 2 82.1/ 82.1
2 9 315.4 43.5 314.8 +47.21 4.26 102.0 2 89.7/ 90.4
3 37 297.6 104.2 9.1 +46.45 4.17 178.8 3 78.6/ 79.1
#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 $$
1 50.492912 2
2 47.206140 2
3 46.449527 3
4 44.604876 2
5 43.480746 1
6 43.326084 1
7 43.097732 2
8 43.057269 2
9 42.465249 1
10 42.365045 1
11 42.250114 1
12 41.316224 1
13 41.283694 1
14 41.225778 2
15 41.105543 1
16 41.058076 1
17 40.988458 1
18 40.810875 1
$$
---------------------------
ROTATION FUNCTION #25 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=4.9 PAK=0 LLG=37
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.0 48.8 315.9 FRAC -0.12 -0.54 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0112999
Sigma of Scores: 6.63241
Highest Score: 28.383
Highest Z-score: 4.27774
Lowest Score: -24.2312
Lowest Z-score: -3.65516
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.383 scaled to 100.
Mean 0.0112999 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 200 sites over 67.5% of top
200 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 240.4 49.6 194.8 100.0 4.28
2 326.6 147.9 55.6 99.4 4.25
3 293.7 68.7 341.0 99.2 4.24
#SITES = 200: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.427393
3 99.154452
$$
Top 200 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #25 of 92
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #25 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.71075 (8.50)
Highest Score (Z-score): 50.7339 (4.95)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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
1 163 55.8 70.8 196.0 +50.73 4.95 0.0 2 69.0/ 73.6
2 61 63.3 75.2 190.5 +48.47 4.68 9.1 1 77.7/ 77.7
3 136 243.5 67.4 188.0 +47.57 4.57 175.1 2 70.6/ 74.7
#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 $$
1 50.733873 2
2 48.469168 1
3 47.565910 2
4 46.658951 2
5 45.889857 2
6 45.302569 4
7 44.458420 1
8 43.977431 5
9 43.413394 1
10 42.543790 1
11 42.007523 1
12 41.949542 1
13 41.775766 1
14 41.740263 1
15 41.128539 1
16 40.761110 1
17 40.580084 2
18 40.532883 1
$$
---------------------------
ROTATION FUNCTION #26 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.7 TFZ=4.8 PAK=0 LLG=37
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 67.1 98.6 167.3 FRAC -0.42 -0.29 0.13 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00457478
Sigma of Scores: 6.35451
Highest Score: 26.7327
Highest Z-score: 4.2076
Lowest Score: -24.5004
Lowest Z-score: -3.85486
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.7327 scaled to 100.
Mean -0.00457478 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 170 sites over 67.5% of top
170 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.21
2 153.0 44.5 303.1 96.7 4.07
3 294.1 108.3 248.6 96.5 4.06
#SITES = 170: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.707928
3 96.470298
$$
Top 170 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #26 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #26 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 11.8451 (8.88)
Highest Score (Z-score): 50.0494 (4.30)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 1 313.0 47.9 323.5 +50.05 4.30 0.0 3 100.0/100.0
2 21 232.5 134.3 153.4 +49.65 4.26 173.0 3 82.9/ 82.9
3 14 320.5 43.2 316.2 +49.10 4.20 7.4 2 86.4/ 86.4
#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 $$
1 50.049379 3
2 49.645267 3
3 49.101092 2
4 48.130731 2
5 47.976001 1
6 47.576667 1
7 47.441748 4
8 46.587099 2
9 45.812276 3
10 45.281626 1
11 44.885327 2
12 44.819216 1
13 44.658066 2
14 44.319911 1
15 44.057209 3
16 44.033562 1
17 43.383712 1
18 42.669116 1
19 42.379920 1
20 41.925071 1
21 41.680591 1
22 41.652626 2
23 41.616094 2
24 41.594157 1
25 41.574545 1
26 41.571048 1
27 41.177167 1
28 41.171054 1
29 41.163250 2
$$
---------------------------
ROTATION FUNCTION #27 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.4 TFZ=6.0 PAK=0 LLG=36
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.9 109.4 15.7 FRAC -0.32 0.00 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00459561
Sigma of Scores: 6.99754
Highest Score: 34.8418
Highest Z-score: 4.97981
Lowest Score: -26.1587
Lowest Z-score: -3.73762
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.8418 scaled to 100.
Mean -0.00459561 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 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.98
2 63.3 75.2 190.5 97.4 4.85
3 211.8 27.6 231.5 90.2 4.49
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.397493
3 90.222489
$$
Top 47 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #27 of 92
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #27 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.23471 (8.44)
Highest Score (Z-score): 56.3405 (5.58)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 4 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 63.3 75.2 190.5 +56.34 5.58 0.0 5 97.4/ 97.4
2 42 55.8 70.8 196.0 +49.08 4.72 9.1 2 68.3/ 68.3
3 1 223.6 29.8 218.5 +45.99 4.35 179.0 1 100.0/100.0
#SITES = 4: 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 $$
1 56.340542 5
2 49.082359 2
3 45.986258 1
4 45.480683 1
$$
---------------------------
ROTATION FUNCTION #28 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.6 PAK=0 LLG=36
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 313.5 46.2 325.6 FRAC -0.37 -0.00 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0130494
Sigma of Scores: 7.20927
Highest Score: 31.1848
Highest Z-score: 4.32385
Lowest Score: -26.6989
Lowest Z-score: -3.70522
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1848 scaled to 100.
Mean 0.0130494 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 172 sites over 67.5% of top
172 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 319.8 147.1 41.2 100.0 4.32
2 36.8 34.8 227.6 95.9 4.15
3 65.6 104.9 164.9 95.8 4.14
#SITES = 172: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.891370
3 95.827043
$$
Top 172 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #28 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #28 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.21783 (8.79)
Highest Score (Z-score): 46.6879 (4.26)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 35 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 93 243.5 67.4 188.0 +46.69 4.26 0.0 2 72.0/ 75.7
2 18 132.9 42.4 319.5 +46.11 4.20 97.5 4 84.9/ 86.0
3 26 137.9 44.2 310.0 +46.00 4.18 94.5 2 82.5/ 87.1
#SITES = 35: 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 $$
1 46.687904 2
2 46.108269 4
3 45.997345 2
4 45.732341 1
5 45.211057 1
6 44.968133 3
7 44.098386 2
8 43.547625 2
9 43.485882 3
10 43.396032 3
11 43.201034 1
12 43.185535 1
13 42.895278 6
14 42.004195 3
15 41.858287 3
16 41.772112 2
17 41.633248 2
18 41.217625 3
19 41.137193 1
20 40.971327 2
21 40.434487 1
22 40.178961 1
23 40.120380 4
24 39.983798 1
25 39.804197 2
26 39.515981 3
27 39.284078 1
28 38.830273 5
29 38.517557 1
30 38.046389 1
31 38.019992 1
32 37.824321 2
33 37.807974 1
34 37.648080 1
35 37.507653 1
$$
---------------------------
ROTATION FUNCTION #29 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.5 TFZ=5.1 PAK=0 LLG=36
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.4 52.4 333.3 FRAC -0.17 0.50 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00186433
Sigma of Scores: 6.43666
Highest Score: 29.9597
Highest Z-score: 4.65425
Lowest Score: -26.716
Lowest Z-score: -4.15088
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.9597 scaled to 100.
Mean 0.00186433 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 143 sites over 67.5% of top
143 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 319.8 147.1 41.2 100.0 4.65
2 331.2 137.8 57.8 97.6 4.54
3 310.9 151.3 33.1 97.6 4.54
#SITES = 143: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.648798
3 97.637031
$$
Top 143 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #29 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #29 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.36757 (8.50)
Highest Score (Z-score): 48.314 (4.58)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 25 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 17 117.8 109.8 11.8 +48.31 4.58 0.0 3 82.9/ 82.9
2 20 115.3 119.0 5.8 +46.69 4.39 10.7 7 82.5/ 85.2
3 7 313.0 47.9 323.5 +45.83 4.29 177.1 3 88.5/ 88.5
#SITES = 25: 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 $$
1 48.314016 3
2 46.693002 7
3 45.832819 3
4 45.710136 1
5 45.620144 2
6 45.512117 2
7 45.192186 5
8 44.110356 1
9 43.692863 2
10 42.533484 2
11 41.914835 1
12 41.701669 3
13 41.321009 1
14 41.244364 3
15 41.192174 1
16 41.085081 3
17 40.947551 1
18 40.751786 1
19 40.727270 1
20 40.388707 1
21 40.098170 1
22 39.982262 1
23 39.860794 2
24 39.467280 1
25 39.409970 1
$$
---------------------------
ROTATION FUNCTION #30 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.8 TFZ=4.7 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 49.8 81.1 177.5 FRAC 0.08 0.06 0.47 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00153043
Sigma of Scores: 6.3902
Highest Score: 27.4703
Highest Z-score: 4.29906
Lowest Score: -23.2747
Lowest Z-score: -3.64202
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.4703 scaled to 100.
Mean -0.00153043 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 188 sites over 67.5% of top
188 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 243.5 67.4 188.0 100.0 4.30
2 251.0 66.3 185.2 99.1 4.26
3 313.0 47.9 323.5 98.0 4.21
#SITES = 188: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.128298
3 97.975982
$$
Top 188 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #30 of 92
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #30 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.69728 (9.03)
Highest Score (Z-score): 49.7522 (4.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 24 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 28 117.8 109.8 11.8 +49.75 4.55 0.0 3 82.7/ 82.7
2 3 313.0 47.9 323.5 +48.43 4.40 177.1 3 98.0/ 98.0
3 72 310.5 40.9 324.2 +47.68 4.32 177.9 2 75.7/ 75.7
#SITES = 24: 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 $$
1 49.752169 3
2 48.430478 3
3 47.680692 2
4 47.609999 2
5 46.364383 2
6 46.090584 1
7 45.981773 5
8 44.890445 3
9 44.037175 2
10 43.621571 2
11 43.325319 3
12 43.075534 3
13 42.411099 1
14 41.722092 1
15 41.594722 2
16 41.187188 3
17 41.184606 2
18 40.413374 1
19 40.348547 1
20 40.286234 3
21 39.950217 1
22 39.808380 1
23 39.611340 1
24 39.547778 1
$$
---------------------------
ROTATION FUNCTION #31 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.1 TFZ=4.7 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 335.9 152.7 64.2 FRAC -0.61 -0.31 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00189195
Sigma of Scores: 6.52727
Highest Score: 33.6682
Highest Z-score: 5.15779
Lowest Score: -26.9961
Lowest Z-score: -4.13618
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.6682 scaled to 100.
Mean 0.00189195 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 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 138.0 42.0 320.9 100.0 5.16
2 143.0 44.0 311.4 97.5 5.03
3 132.9 42.4 319.5 94.2 4.86
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.453285
3 94.249200
$$
Top 47 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #31 of 92
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #31 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.93343 (8.71)
Highest Score (Z-score): 53.873 (5.05)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 138.0 42.0 320.9 +53.87 5.05 0.0 5 100.0/100.0
2 8 127.4 51.0 334.2 +48.62 4.44 13.3 2 81.6/ 81.6
3 2 143.0 44.0 311.4 +47.38 4.30 7.1 1 97.5/ 97.5
#SITES = 10: 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 $$
1 53.872969 5
2 48.623316 2
3 47.383091 1
4 47.340538 1
5 46.869312 1
6 46.048153 1
7 45.260183 1
8 44.492231 2
9 44.426333 1
10 43.919462 1
$$
---------------------------
ROTATION FUNCTION #32 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.2 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.0 58.8 196.6 FRAC -0.11 0.51 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00234507
Sigma of Scores: 6.29852
Highest Score: 25.667
Highest Z-score: 4.07546
Lowest Score: -25.9261
Lowest Z-score: -4.11585
Normalizing the Fast Rotation Function Scores
Maximum peak of 25.667 scaled to 100.
Mean -0.00234507 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 210 sites over 67.5% of top
210 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.08
2 320.5 43.2 316.2 97.9 3.99
3 211.8 27.6 231.5 96.4 3.93
#SITES = 210: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.868859
3 96.420275
$$
Top 210 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #32 of 92
0% 100%
|===============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #32 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.23249 (8.82)
Highest Score (Z-score): 48.6457 (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 28 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 320.5 43.2 316.2 +48.65 4.47 0.0 2 97.9/ 97.9
2 27 118.4 118.0 8.3 +47.53 4.34 172.4 7 85.7/ 85.7
3 93 115.5 107.6 0.7 +47.30 4.32 171.3 1 75.2/ 75.2
#SITES = 28: 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 $$
1 48.645665 2
2 47.534933 7
3 47.303687 1
4 46.540984 3
5 45.093019 2
6 44.892777 1
7 44.857274 4
8 44.673644 1
9 44.414002 2
10 43.985468 1
11 43.955152 1
12 43.954965 2
13 43.560223 1
14 43.446150 2
15 43.419603 2
16 43.220823 1
17 43.177377 5
18 43.042162 4
19 42.205925 1
20 41.830332 1
21 41.818447 3
22 41.402256 3
23 41.092787 1
24 40.946841 1
25 40.524767 1
26 39.823497 2
27 39.142654 1
28 38.822118 1
$$
---------------------------
ROTATION FUNCTION #33 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.4 TFZ=4.5 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 118.9 116.5 7.8 FRAC -0.16 -0.49 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00704448
Sigma of Scores: 6.4926
Highest Score: 28.1316
Highest Z-score: 4.33396
Lowest Score: -28.0296
Lowest Z-score: -4.31608
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.1316 scaled to 100.
Mean -0.00704448 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 154 sites over 67.5% of top
154 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 4.33
2 36.5 43.7 228.8 98.3 4.26
3 137.1 127.0 35.0 96.3 4.17
#SITES = 154: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.303006
3 96.263981
$$
Top 154 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #33 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #33 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 10.7409 (8.56)
Highest Score (Z-score): 45.947 (4.11)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 30 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 49.3 132.9 149.8 +45.95 4.11 0.0 6 94.6/ 94.6
2 39 313.0 47.9 323.5 +45.17 4.02 177.5 2 77.6/ 77.6
3 56 320.5 43.2 316.2 +44.43 3.93 170.4 2 74.6/ 74.6
#SITES = 30: 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 $$
1 45.947011 6
2 45.166867 2
3 44.434708 2
4 44.268338 4
5 43.735785 5
6 43.617366 4
7 43.348111 1
8 43.210893 3
9 42.695788 1
10 41.987428 1
11 41.473309 2
12 40.801329 3
13 40.640440 1
14 40.556563 1
15 40.109227 3
16 39.685609 2
17 39.468542 1
18 39.381353 1
19 39.056866 1
20 38.960847 2
21 38.930416 1
22 38.807329 1
23 38.373081 3
24 38.337862 2
25 38.168511 1
26 38.093023 1
27 37.911328 1
28 37.666421 1
29 37.533193 1
30 37.366603 1
$$
---------------------------
ROTATION FUNCTION #34 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=4.9 TFZ=4.4 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.4 45.2 323.1 FRAC 0.26 -0.02 -0.53 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000754572
Sigma of Scores: 5.98393
Highest Score: 26.1708
Highest Z-score: 4.37339
Lowest Score: -24.0491
Lowest Z-score: -4.01908
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.1708 scaled to 100.
Mean 0.000754572 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 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 211.8 27.6 231.5 100.0 4.37
2 223.6 29.8 218.5 97.3 4.25
3 212.8 39.0 220.0 88.3 3.86
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.291513
3 88.315880
$$
Top 135 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #34 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #34 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.03599 (8.18)
Highest Score (Z-score): 49.499 (4.95)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 9 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 14 63.3 75.2 190.5 +49.50 4.95 0.0 2 82.2/ 82.2
2 113 56.2 76.2 192.9 +48.30 4.80 7.0 2 69.0/ 69.0
3 64 297.6 104.2 9.1 +43.22 4.18 178.8 1 73.4/ 73.4
#SITES = 9: 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 $$
1 49.499049 2
2 48.295655 2
3 43.221649 1
4 42.953700 1
5 42.408287 1
6 42.267411 2
7 41.006924 2
8 40.374429 1
9 39.696164 1
$$
---------------------------
ROTATION FUNCTION #35 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.0 TFZ=4.6 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.2 58.9 196.5 FRAC 0.35 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00227665
Sigma of Scores: 6.472
Highest Score: 30.478
Highest Z-score: 4.70886
Lowest Score: -26.6514
Lowest Z-score: -4.1183
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.478 scaled to 100.
Mean 0.00227665 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 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 153.0 44.5 303.1 100.0 4.71
2 143.0 44.0 311.4 95.4 4.49
3 43.9 40.0 222.0 95.1 4.48
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.417595
3 95.117977
$$
Top 85 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #35 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #35 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.57152 (8.64)
Highest Score (Z-score): 48.8103 (4.54)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 8 138.0 42.0 320.9 +48.81 4.54 0.0 4 89.4/ 89.4
2 67 297.6 104.2 9.1 +47.62 4.40 177.5 3 69.6/ 73.3
3 2 143.0 44.0 311.4 +45.92 4.21 7.1 3 95.4/ 95.4
#SITES = 14: 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 $$
1 48.810258 4
2 47.618352 3
3 45.918253 3
4 43.615404 1
5 43.554536 2
6 42.993960 1
7 42.445856 4
8 41.686036 1
9 41.246527 1
10 41.186228 2
11 41.010762 1
12 40.493588 1
13 39.980563 1
14 39.147631 1
$$
---------------------------
ROTATION FUNCTION #36 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.7 TFZ=5.1 PAK=0 LLG=35
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 314.7 44.7 321.1 FRAC 0.26 -0.01 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00517551
Sigma of Scores: 6.13627
Highest Score: 26.7645
Highest Z-score: 4.36085
Lowest Score: -25.1375
Lowest Z-score: -4.09739
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.7645 scaled to 100.
Mean 0.00517551 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 161 sites over 67.5% of top
161 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 227.5 51.4 214.5 100.0 4.36
2 219.4 117.1 283.1 95.3 4.15
3 215.6 52.0 215.8 94.6 4.12
#SITES = 161: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.258034
3 94.557262
$$
Top 161 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #36 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #36 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.18328 (8.05)
Highest Score (Z-score): 51.5127 (5.26)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 4 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 28 63.3 75.2 190.5 +51.51 5.26 0.0 2 82.8/ 82.8
2 90 56.2 76.2 192.9 +49.27 4.98 7.0 2 73.4/ 73.4
3 34 49.6 83.9 179.2 +43.21 4.23 21.2 1 81.3/ 81.3
#SITES = 4: 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 $$
1 51.512733 2
2 49.272505 2
3 43.206592 1
4 41.344412 1
$$
---------------------------
ROTATION FUNCTION #37 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.2 TFZ=4.9 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00223443
Sigma of Scores: 6.82395
Highest Score: 32.0872
Highest Z-score: 4.70247
Lowest Score: -24.3307
Lowest Z-score: -3.56515
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.0872 scaled to 100.
Mean -0.00223443 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 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.70
2 63.3 75.2 190.5 100.0 4.70
3 63.1 69.6 193.3 88.4 4.16
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.974376
3 88.405781
$$
Top 64 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #37 of 92
0% 100%
|=====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #37 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.88406 (8.95)
Highest Score (Z-score): 56.3175 (5.52)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 6 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 63.3 75.2 190.5 +56.32 5.52 0.0 4 100.0/100.0
2 35 55.8 70.8 196.0 +53.53 5.21 9.1 2 73.4/ 76.6
3 8 67.2 66.8 186.6 +49.65 4.78 9.5 2 84.0/ 84.0
#SITES = 6: 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 $$
1 56.317501 4
2 53.533485 2
3 49.654282 2
4 45.125362 1
5 44.403987 1
6 44.244646 1
$$
---------------------------
ROTATION FUNCTION #38 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.3 TFZ=4.6 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.5 81.2 178.8 FRAC 0.21 0.52 0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00784132
Sigma of Scores: 6.57708
Highest Score: 27.4012
Highest Z-score: 4.16498
Lowest Score: -24.5256
Lowest Z-score: -3.73014
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.4012 scaled to 100.
Mean 0.00784132 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 204 sites over 67.5% of top
204 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 243.5 67.4 188.0 100.0 4.16
2 48.3 48.8 209.1 99.5 4.14
3 245.2 73.8 187.3 98.7 4.11
#SITES = 204: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.497726
3 98.704897
$$
Top 204 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #38 of 92
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #38 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.28305 (8.39)
Highest Score (Z-score): 47.7958 (4.83)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 21 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 243.5 67.4 188.0 +47.80 4.83 0.0 3 100.0/100.0
2 12 49.3 132.9 149.8 +45.58 4.56 175.3 3 89.4/ 89.4
3 29 237.1 63.9 195.9 +45.07 4.50 8.6 3 83.0/ 83.0
#SITES = 21: 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 $$
1 47.795758 3
2 45.583396 3
3 45.069361 3
4 45.024633 2
5 44.945222 1
6 44.212916 3
7 44.011387 1
8 43.984061 5
9 43.223073 7
10 43.207638 1
11 43.141359 3
12 40.590690 3
13 39.666666 3
14 39.661568 1
15 39.300653 2
16 38.223766 1
17 38.079371 1
18 37.966799 1
19 37.891378 1
20 37.753903 1
21 37.728642 1
$$
---------------------------
ROTATION FUNCTION #39 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.6 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.7 100.6 9.1 FRAC -0.29 -0.27 0.15 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000899822
Sigma of Scores: 7.37295
Highest Score: 35.806
Highest Z-score: 4.85628
Lowest Score: -28.314
Lowest Z-score: -3.84038
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.806 scaled to 100.
Mean 0.000899822 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 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 227.5 51.4 214.5 100.0 4.86
2 236.0 49.2 210.1 96.3 4.68
3 224.0 49.8 211.4 94.6 4.59
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.268483
3 94.599584
$$
Top 76 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #39 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #39 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.843 (9.23)
Highest Score (Z-score): 47.6874 (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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 11 231.3 58.8 200.0 +47.69 4.43 0.0 2 84.3/ 84.3
2 4 226.4 54.9 206.9 +47.51 4.41 7.0 10 91.1/100.0
3 17 232.7 47.7 206.8 +46.33 4.28 13.5 2 81.5/ 96.3
#SITES = 13: 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 $$
1 47.687434 2
2 47.511724 10
3 46.332448 2
4 44.582490 3
5 42.754661 2
6 42.349857 1
7 41.841111 2
8 41.280695 1
9 39.917825 1
10 38.567686 2
11 38.266067 1
12 38.239704 1
13 37.846387 1
$$
---------------------------
ROTATION FUNCTION #40 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=4.0 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 213.6 31.7 231.8 FRAC -0.61 -0.27 -0.46 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.000942062
Sigma of Scores: 6.15315
Highest Score: 28.0059
Highest Z-score: 4.55163
Lowest Score: -24.76
Lowest Z-score: -4.0238
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.0059 scaled to 100.
Mean -0.000942062 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 123 sites over 67.5% of top
123 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.55
2 138.0 42.0 320.9 95.2 4.33
3 132.9 42.4 319.5 95.0 4.32
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.207898
3 94.994666
$$
Top 123 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #40 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #40 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.89425 (8.33)
Highest Score (Z-score): 47.6394 (4.65)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 33 243.5 67.4 188.0 +47.64 4.65 0.0 3 77.4/ 77.4
2 79 237.1 63.9 195.9 +46.78 4.55 8.6 2 71.5/ 76.9
3 8 49.3 132.9 149.8 +45.39 4.38 175.3 5 90.7/ 90.7
#SITES = 26: 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 $$
1 47.639364 3
2 46.778624 2
3 45.394229 5
4 45.288865 1
5 44.375951 6
6 43.590301 6
7 43.560498 1
8 43.533672 2
9 43.498740 2
10 43.045161 3
11 42.553707 1
12 42.291867 1
13 42.042614 1
14 41.903918 1
15 41.883183 2
16 41.850920 3
17 41.792115 4
18 41.389849 3
19 40.542154 2
20 39.505082 2
21 39.440272 1
22 39.360172 1
23 39.200588 2
24 39.088598 2
25 38.938624 1
26 38.701515 1
$$
---------------------------
ROTATION FUNCTION #41 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=4.9 TFZ=4.5 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.2 73.6 194.5 FRAC -0.04 -0.51 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.000591673
Sigma of Scores: 7.51588
Highest Score: 33.4439
Highest Z-score: 4.44985
Lowest Score: -29.6304
Lowest Z-score: -3.9423
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.4439 scaled to 100.
Mean -0.000591673 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 176 sites over 67.5% of top
176 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.2 44.1 214.8 100.0 4.45
2 178.7 40.6 189.8 97.0 4.32
3 170.7 151.3 214.2 94.0 4.18
#SITES = 176: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.020214
3 93.981030
$$
Top 176 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #41 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #41 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.16549 (9.38)
Highest Score (Z-score): 46.4766 (4.19)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 46.2 44.1 214.8 +46.48 4.19 0.0 9 100.0/100.0
2 52 320.5 43.2 316.2 +45.50 4.09 64.6 1 78.2/ 78.2
3 64 224.5 43.4 213.3 +44.63 3.99 177.2 2 76.3/ 77.5
#SITES = 26: 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 $$
1 46.476601 9
2 45.495847 1
3 44.633476 2
4 43.646000 3
5 43.582663 1
6 43.368375 2
7 42.909785 3
8 42.904630 1
9 42.764602 6
10 42.667295 4
11 42.369359 2
12 42.344840 2
13 40.620760 1
14 40.491802 1
15 40.348241 2
16 40.067232 2
17 39.968608 1
18 39.846794 3
19 39.753264 1
20 39.683275 1
21 39.534034 2
22 39.317372 1
23 39.300773 4
24 38.630145 2
25 37.622519 1
26 36.717099 1
$$
---------------------------
ROTATION FUNCTION #42 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.4 TFZ=4.0 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 116.7 113.8 7.0 FRAC 0.09 0.51 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000218937
Sigma of Scores: 6.2818
Highest Score: 28.1297
Highest Z-score: 4.47793
Lowest Score: -23.4229
Lowest Z-score: -3.72872
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.1297 scaled to 100.
Mean 0.000218937 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 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 36.5 43.7 228.8 100.0 4.48
2 220.1 28.3 215.7 95.8 4.29
3 223.6 29.8 218.5 95.3 4.27
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.789412
3 95.325260
$$
Top 109 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #42 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #42 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 10.0119 (8.17)
Highest Score (Z-score): 44.1418 (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 23 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 223.6 29.8 218.5 +44.14 4.18 0.0 7 95.3/ 95.8
2 25 237.3 92.1 165.6 +43.41 4.09 76.3 3 81.3/ 81.3
3 26 51.7 50.3 212.3 +42.50 3.98 176.7 1 81.1/ 81.1
#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 $$
1 44.141763 7
2 43.408017 3
3 42.497455 1
4 41.971666 3
5 41.708504 3
6 41.640615 2
7 41.009991 6
8 39.757606 1
9 39.631210 2
10 39.313184 1
11 39.156323 1
12 39.124718 1
13 38.960654 1
14 38.900460 1
15 38.658483 3
16 38.525850 2
17 38.426358 1
18 38.336786 2
19 38.250968 2
20 37.799688 1
21 37.489099 1
22 36.813936 1
23 35.750647 1
$$
---------------------------
ROTATION FUNCTION #43 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=5.0 TFZ=4.1 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.6 71.1 187.6 FRAC 0.15 0.49 0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00455302
Sigma of Scores: 6.57184
Highest Score: 28.329
Highest Z-score: 4.31136
Lowest Score: -26.414
Lowest Z-score: -4.01858
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.329 scaled to 100.
Mean -0.00455302 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 163 sites over 67.5% of top
163 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 49.3 132.9 149.8 100.0 4.31
2 36.5 43.7 228.8 99.2 4.28
3 143.0 44.0 311.4 99.1 4.27
#SITES = 163: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.200632
3 99.080354
$$
Top 163 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #43 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #43 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.77866 (8.68)
Highest Score (Z-score): 46.9858 (4.40)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 28 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 49.3 132.9 149.8 +46.99 4.40 0.0 6 100.0/100.0
2 6 138.0 42.0 320.9 +46.95 4.40 179.1 5 95.7/ 95.7
3 3 143.0 44.0 311.4 +44.95 4.17 173.3 1 99.1/ 99.1
#SITES = 28: 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 $$
1 46.985803 6
2 46.950370 5
3 44.950185 1
4 43.252187 2
5 42.830717 3
6 42.034280 3
7 41.434129 2
8 41.292834 1
9 41.269259 2
10 41.161527 1
11 40.612754 3
12 40.507364 1
13 40.169474 3
14 40.076895 2
15 39.839289 2
16 39.711128 1
17 39.254122 1
18 39.228683 1
19 39.106597 1
20 38.322259 1
21 38.253444 1
22 38.193545 1
23 38.156906 1
24 38.151983 1
25 38.082640 2
26 37.922495 1
27 37.485751 1
28 37.472527 1
$$
---------------------------
ROTATION FUNCTION #44 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=5.2 TFZ=3.8 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 64.1 73.3 189.5 FRAC -0.33 -0.50 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0010607
Sigma of Scores: 6.29716
Highest Score: 28.8926
Highest Z-score: 4.58803
Lowest Score: -24.8887
Lowest Z-score: -3.95253
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.8926 scaled to 100.
Mean 0.0010607 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 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.2 44.1 214.8 100.0 4.59
2 43.9 40.0 222.0 98.4 4.51
3 36.5 43.7 228.8 97.3 4.46
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.368008
3 97.298661
$$
Top 105 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #44 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #44 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 9.02753 (8.49)
Highest Score (Z-score): 44.4564 (4.17)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 25 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 28 48.7 139.5 148.6 +44.46 4.17 0.0 5 81.1/ 90.2
2 1 46.2 44.1 214.8 +43.79 4.10 111.5 12 100.0/100.0
3 12 127.4 51.0 334.2 +43.40 4.05 176.5 2 88.9/ 88.9
#SITES = 25: 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 $$
1 44.456370 5
2 43.787620 12
3 43.403904 2
4 43.080192 4
5 41.031929 3
6 40.727870 3
7 40.447400 1
8 39.862656 2
9 39.377787 1
10 38.682699 1
11 38.667381 2
12 38.450594 2
13 38.299961 1
14 38.149788 1
15 38.107226 2
16 37.942602 2
17 37.801424 2
18 37.775945 2
19 37.301472 1
20 37.290630 1
21 37.099158 1
22 36.830470 3
23 36.717527 2
24 36.366605 1
25 36.181886 1
$$
---------------------------
ROTATION FUNCTION #45 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=5.5 TFZ=4.6 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 63.5 75.0 189.1 FRAC -0.18 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.000885062
Sigma of Scores: 6.5328
Highest Score: 28.88
Highest Z-score: 4.4209
Lowest Score: -24.9815
Lowest Z-score: -3.82387
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.88 scaled to 100.
Mean -0.000885062 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 115 sites over 67.5% of top
115 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 40.4 45.1 231.4 100.0 4.42
2 43.9 40.0 222.0 96.2 4.25
3 9.5 45.9 28.8 91.4 4.04
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.225919
3 91.404112
$$
Top 115 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #45 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #45 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.02135 (8.54)
Highest Score (Z-score): 41.5511 (4.05)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 85 320.5 43.2 316.2 +41.55 4.05 0.0 1 70.2/ 70.2
2 89 313.0 47.9 323.5 +39.46 3.80 7.4 1 69.6/ 69.6
3 2 43.9 40.0 222.0 +38.90 3.73 58.5 5 96.2/100.0
#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 $$
1 41.551082 1
2 39.461688 1
3 38.901266 5
4 38.866741 3
5 38.698198 4
6 37.994401 1
7 37.735343 2
8 37.630518 3
9 37.399599 2
10 37.372479 1
11 37.113853 1
12 37.010817 1
13 35.496644 2
14 35.231399 1
15 34.426815 1
16 34.236595 1
17 33.965013 1
18 33.113969 1
$$
---------------------------
ROTATION FUNCTION #46 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=4.3 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.5 111.0 11.0 FRAC -0.21 0.16 -0.19 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00350405
Sigma of Scores: 6.89169
Highest Score: 27.2628
Highest Z-score: 3.9564
Lowest Score: -25.3142
Lowest Z-score: -3.67264
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.2628 scaled to 100.
Mean -0.00350405 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 295 sites over 67.5% of top
295 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 227.5 51.4 214.5 100.0 3.96
2 348.1 31.9 307.2 97.5 3.86
3 233.4 58.0 213.5 97.0 3.84
#SITES = 295: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.529499
3 97.000260
$$
Top 295 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #46 of 92
0% 100%
|====================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #46 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.62364 (8.85)
Highest Score (Z-score): 43.4962 (4.05)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 74 42.8 135.3 134.3 +43.50 4.05 0.0 2 78.4/ 78.4
2 195 59.2 92.9 168.0 +42.06 3.89 51.6 4 71.4/ 83.4
3 38 135.5 47.6 324.3 +41.53 3.83 177.1 2 83.4/ 83.4
#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 $$
1 43.496231 2
2 42.062888 4
3 41.534092 2
4 40.402547 2
5 40.139087 5
6 40.036520 1
7 39.872800 6
8 39.016512 1
9 38.840118 2
10 38.365656 1
11 38.346130 2
12 38.180834 5
13 38.126856 1
14 38.058195 2
15 37.829741 3
16 37.574940 1
17 37.408638 3
18 37.250758 1
19 37.183734 2
20 36.766448 2
21 36.542088 1
22 36.532924 3
23 36.474220 2
24 36.371719 1
25 36.304765 3
26 36.146930 1
27 35.979137 3
28 35.881312 2
29 35.810308 1
30 35.705748 2
31 35.658706 2
32 35.159545 1
33 35.156765 1
34 35.128738 1
35 34.993564 1
36 34.949267 1
37 34.944805 1
38 34.746980 1
39 34.590036 1
$$
---------------------------
ROTATION FUNCTION #47 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=5.1 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.2 29.4 227.9 FRAC -0.27 -0.52 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00924061
Sigma of Scores: 6.54685
Highest Score: 28.4262
Highest Z-score: 4.34056
Lowest Score: -24.9073
Lowest Z-score: -3.80588
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.4262 scaled to 100.
Mean 0.00924061 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 184 sites over 67.5% of top
184 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 237.1 63.9 195.9 100.0 4.34
2 233.9 62.3 192.1 98.7 4.29
3 231.3 58.8 200.0 97.1 4.21
#SITES = 184: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.742238
3 97.054510
$$
Top 184 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #47 of 92
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #47 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.18333 (8.74)
Highest Score (Z-score): 52.5157 (5.30)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 39 63.1 69.6 193.3 +52.52 5.30 0.0 3 80.4/ 83.0
2 10 55.8 70.8 196.0 +51.74 5.22 7.0 3 92.3/ 92.3
3 1 237.1 63.9 195.9 +49.38 4.94 175.0 5 100.0/100.0
#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 $$
1 52.515676 3
2 51.742895 3
3 49.378616 5
4 46.042795 2
5 44.806457 1
6 44.468497 2
7 43.646459 1
8 42.781032 1
9 42.149784 3
10 41.767775 1
11 41.720708 1
12 41.320698 1
13 41.101471 1
14 41.058665 1
15 40.986877 1
$$
---------------------------
ROTATION FUNCTION #48 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.7 TFZ=4.7 PAK=0 LLG=34
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 127.2 45.8 331.5 FRAC -0.65 -0.00 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00565155
Sigma of Scores: 6.57946
Highest Score: 27.6589
Highest Z-score: 4.20297
Lowest Score: -28.9262
Lowest Z-score: -4.3973
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.6589 scaled to 100.
Mean 0.00565155 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 170 sites over 67.5% of top
170 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.20
2 310.9 151.3 33.1 96.2 4.04
3 319.8 147.1 41.2 94.8 3.99
#SITES = 170: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.194030
3 94.837907
$$
Top 170 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #48 of 92
0% 100%
|============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #48 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.95037 (8.03)
Highest Score (Z-score): 41.4314 (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 27 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 95 114.1 102.5 13.1 +41.43 4.29 0.0 1 72.1/ 72.1
2 118 117.8 109.8 11.8 +40.31 4.15 8.5 2 70.1/ 74.5
3 52 212.8 39.0 220.0 +39.78 4.09 136.3 3 77.2/ 77.2
#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 $$
1 41.431419 1
2 40.311532 2
3 39.782874 3
4 39.595000 7
5 39.512596 2
6 38.698840 2
7 38.597803 3
8 38.137224 1
9 36.588498 3
10 36.521409 2
11 36.468184 3
12 36.316770 1
13 36.131489 1
14 35.962679 3
15 35.917145 2
16 35.293423 2
17 34.889191 3
18 34.857456 1
19 33.963348 1
20 33.887654 1
21 33.669645 1
22 33.656585 2
23 33.466585 1
24 33.449339 1
25 33.357579 1
26 33.243392 1
27 33.116294 1
$$
---------------------------
ROTATION FUNCTION #49 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=5.2 TFZ=4.1 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 72.0 188.2 FRAC 0.67 0.01 0.52 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00186028
Sigma of Scores: 6.41106
Highest Score: 29.589
Highest Z-score: 4.6156
Lowest Score: -24.8545
Lowest Z-score: -3.87652
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.589 scaled to 100.
Mean -0.00186028 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 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 137.2 130.0 28.8 100.0 4.62
2 131.7 126.3 21.3 94.8 4.38
3 24.2 36.1 244.4 94.3 4.35
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.829625
3 94.266264
$$
Top 109 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #49 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #49 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.63324 (8.48)
Highest Score (Z-score): 43.3187 (4.09)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 73 237.3 92.1 165.6 +43.32 4.09 0.0 1 71.0/ 71.0
2 2 131.7 126.3 21.3 +42.95 4.05 129.5 2 94.8/ 94.8
3 1 137.2 130.0 28.8 +42.74 4.02 122.7 3 100.0/100.0
#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 $$
1 43.318724 1
2 42.953555 2
3 42.737044 3
4 42.251175 5
5 41.730945 1
6 41.689111 4
7 41.393135 2
8 40.445874 3
9 40.193251 3
10 40.033250 3
11 38.929935 3
12 38.738655 2
13 38.569395 1
14 38.370726 1
15 38.334148 3
16 38.256990 2
17 37.295138 2
18 36.849230 1
19 36.788196 2
20 36.697835 1
21 36.624102 1
22 36.556575 1
23 36.509787 2
24 35.954272 1
25 35.890237 2
26 35.821815 2
27 35.504365 1
28 35.396973 2
29 35.149431 1
$$
---------------------------
ROTATION FUNCTION #50 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16 RFZ=4.9 TFZ=4.5 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.3 44.3 318.6 FRAC -0.35 -0.48 -0.15 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00530661
Sigma of Scores: 6.87145
Highest Score: 28.9325
Highest Z-score: 4.20977
Lowest Score: -24.3238
Lowest Z-score: -3.54061
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.9325 scaled to 100.
Mean 0.00530661 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 193 sites over 67.5% of top
193 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 40.4 45.1 231.4 100.0 4.21
2 43.9 40.0 222.0 95.4 4.01
3 65.6 104.9 164.9 93.3 3.93
#SITES = 193: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.372292
3 93.278083
$$
Top 193 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #50 of 92
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #50 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.29036 (8.89)
Highest Score (Z-score): 45.5207 (4.53)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 12 243.5 67.4 188.0 +45.52 4.53 0.0 6 88.2/ 91.8
2 33 117.8 109.8 11.8 +45.44 4.52 179.1 3 81.7/ 84.7
3 8 118.4 118.0 8.3 +45.34 4.51 175.1 7 91.5/ 91.5
#SITES = 26: 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 $$
1 45.520729 6
2 45.435534 3
3 45.338832 7
4 44.094820 2
5 43.258114 1
6 42.036295 1
7 41.336296 1
8 39.443915 2
9 38.353568 1
10 38.116669 1
11 37.886981 3
12 37.853341 1
13 37.593219 2
14 37.413959 1
15 37.410054 1
16 36.905819 1
17 36.858357 1
18 36.844356 1
19 36.776637 1
20 36.596327 1
21 36.390005 1
22 36.174173 1
23 35.684993 1
24 35.661423 1
25 35.641296 1
26 35.530455 2
$$
---------------------------
ROTATION FUNCTION #51 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=3.8 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.0 46.8 319.6 FRAC 0.33 0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00478647
Sigma of Scores: 6.07896
Highest Score: 29.2442
Highest Z-score: 4.80994
Lowest Score: -24.843
Lowest Z-score: -4.0875
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.2442 scaled to 100.
Mean 0.00478647 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 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 319.8 147.1 41.2 100.0 4.81
2 326.6 147.9 55.6 95.4 4.59
3 324.0 141.7 51.0 90.3 4.34
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.377198
3 90.303753
$$
Top 82 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #51 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #51 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.28581 (8.50)
Highest Score (Z-score): 44.6301 (4.28)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 19 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 320.5 43.2 316.2 +44.63 4.28 0.0 2 87.7/ 87.7
2 21 310.5 40.9 324.2 +43.39 4.13 7.1 3 78.8/ 78.8
3 9 313.0 47.9 323.5 +42.23 4.00 7.4 3 85.0/ 85.0
#SITES = 19: 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 $$
1 44.630094 2
2 43.389325 3
3 42.229938 3
4 41.122223 2
5 41.042637 1
6 40.962917 1
7 39.435527 2
8 39.340322 2
9 38.614109 2
10 38.134421 2
11 37.771736 2
12 37.406023 1
13 37.287132 1
14 37.216006 1
15 36.983453 1
16 36.892628 3
17 36.561646 1
18 36.203928 2
19 35.772018 1
$$
---------------------------
ROTATION FUNCTION #52 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=5.5 TFZ=3.9 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.8 77.0 187.5 FRAC 0.37 0.11 0.37 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.000635696
Sigma of Scores: 6.76185
Highest Score: 30.1583
Highest Z-score: 4.45996
Lowest Score: -24.7582
Lowest Z-score: -3.66155
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.1583 scaled to 100.
Mean 0.000635696 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 118 sites over 67.5% of top
118 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 43.9 40.0 222.0 100.0 4.46
2 46.2 44.1 214.8 89.9 4.01
3 40.3 38.6 219.2 89.7 4.00
#SITES = 118: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 89.925787
3 89.710004
$$
Top 118 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #52 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #52 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.27556 (8.79)
Highest Score (Z-score): 47.9855 (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 11 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 66 117.8 109.8 11.8 +47.99 4.74 0.0 2 71.2/ 71.7
2 80 113.6 98.6 6.4 +45.85 4.50 12.7 1 70.4/ 70.4
3 4 313.0 47.9 323.5 +44.35 4.33 177.1 2 89.1/ 89.1
#SITES = 11: 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 $$
1 47.985476 2
2 45.848896 1
3 44.349381 2
4 43.380009 1
5 42.715169 1
6 42.653423 1
7 42.483519 2
8 40.746748 1
9 40.677586 2
10 39.772436 1
11 39.092493 2
$$
---------------------------
ROTATION FUNCTION #53 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.1 TFZ=5.6 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00249742
Sigma of Scores: 6.68672
Highest Score: 32.6012
Highest Z-score: 4.87514
Lowest Score: -27.6698
Lowest Z-score: -4.1384
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.6012 scaled to 100.
Mean 0.00249742 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 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 4.88
2 320.5 43.2 316.2 98.6 4.81
3 313.0 47.9 323.5 95.4 4.65
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.616197
3 95.357006
$$
Top 87 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #53 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #53 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.34814 (9.31)
Highest Score (Z-score): 58.5183 (5.49)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 9 63.1 69.6 193.3 +58.52 5.49 0.0 4 89.8/100.0
2 46 55.8 70.8 196.0 +53.36 4.94 7.0 3 75.0/ 77.9
3 31 67.2 66.8 186.6 +50.69 4.65 7.0 2 78.0/ 78.0
#SITES = 10: 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 $$
1 58.518290 4
2 53.355814 3
3 50.689766 2
4 49.711466 2
5 47.470372 1
6 46.755563 1
7 46.473074 1
8 46.277236 1
9 46.165410 1
10 45.816266 1
$$
---------------------------
ROTATION FUNCTION #54 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=2.9 TFZ=4.9 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 57.3 131.0 166.8 FRAC -0.22 -0.52 -0.16 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00532927
Sigma of Scores: 7.52889
Highest Score: 37.7369
Highest Z-score: 5.01157
Lowest Score: -27.8692
Lowest Z-score: -3.70234
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.7369 scaled to 100.
Mean 0.00532927 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 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 210.4 49.9 226.1 100.0 5.01
2 219.2 53.5 218.8 97.0 4.86
3 215.6 52.0 215.8 95.4 4.78
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.992506
3 95.421174
$$
Top 64 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #54 of 92
0% 100%
|=====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #54 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.52936 (9.03)
Highest Score (Z-score): 51.376 (5.07)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 11 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 12 59.5 99.1 167.0 +51.38 5.07 0.0 10 85.5/ 87.8
2 4 320.5 43.2 316.2 +46.04 4.48 134.2 1 95.1/ 95.1
3 7 318.0 47.4 325.1 +45.90 4.47 141.8 2 90.1/ 90.1
#SITES = 11: 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 $$
1 51.375977 10
2 46.035884 1
3 45.897053 2
4 45.498231 4
5 45.071147 2
6 43.826392 2
7 42.910159 2
8 42.238951 1
9 41.116912 1
10 41.091896 1
11 40.131493 1
$$
---------------------------
ROTATION FUNCTION #55 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=5.0 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.0 108.8 12.8 FRAC 0.03 -0.21 0.23 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.000367962
Sigma of Scores: 6.44555
Highest Score: 28.677
Highest Z-score: 4.44917
Lowest Score: -24.4353
Lowest Z-score: -3.79097
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.677 scaled to 100.
Mean -0.000367962 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 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.45
2 320.5 43.2 316.2 98.7 4.39
3 313.0 47.9 323.5 93.6 4.16
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.679104
3 93.604542
$$
Top 103 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #55 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #55 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.35301 (8.65)
Highest Score (Z-score): 50.5722 (5.11)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 7 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +50.57 5.11 0.0 4 93.0/ 93.0
2 40 55.8 70.8 196.0 +46.31 4.62 9.1 1 74.7/ 74.7
3 66 67.2 72.5 184.1 +44.29 4.38 7.0 2 70.9/ 70.9
#SITES = 7: 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 $$
1 50.572169 4
2 46.306252 1
3 44.287263 2
4 44.152773 1
5 43.631717 2
6 41.422342 1
7 40.767349 1
$$
---------------------------
ROTATION FUNCTION #56 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.1 TFZ=5.0 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 34.3 220.6 FRAC -0.44 -0.45 -0.11 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00199927
Sigma of Scores: 6.58667
Highest Score: 28.4618
Highest Z-score: 4.32081
Lowest Score: -26.7319
Lowest Z-score: -4.05879
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.4618 scaled to 100.
Mean 0.00199927 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 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.32
2 330.5 44.4 307.9 92.5 4.00
3 63.3 75.2 190.5 91.8 3.97
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.500547
3 91.828957
$$
Top 108 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #56 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #56 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 8.01859 (8.80)
Highest Score (Z-score): 54.258 (5.25)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 63.3 75.2 190.5 +54.26 5.25 0.0 4 91.8/ 91.8
2 76 55.8 70.8 196.0 +49.38 4.70 9.1 2 70.5/ 71.0
3 1 320.5 43.2 316.2 +47.86 4.53 101.9 2 100.0/100.0
#SITES = 13: 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 $$
1 54.257980 4
2 49.378099 2
3 47.857058 2
4 47.162073 2
5 46.914191 2
6 44.460346 1
7 44.384508 1
8 44.195624 1
9 44.145832 1
10 43.363136 2
11 43.277592 1
12 43.084039 1
13 43.012013 1
$$
---------------------------
ROTATION FUNCTION #57 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.6 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 315.9 45.2 318.5 FRAC 0.12 -0.51 -0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00146219
Sigma of Scores: 6.76561
Highest Score: 30.1187
Highest Z-score: 4.45152
Lowest Score: -23.9656
Lowest Z-score: -3.54249
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.1187 scaled to 100.
Mean 0.00146219 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 142 sites over 67.5% of top
142 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 125.1 124.0 10.3 100.0 4.45
2 153.0 44.5 303.1 95.8 4.26
3 319.8 147.1 41.2 93.8 4.17
#SITES = 142: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.764370
3 93.768201
$$
Top 142 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #57 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #57 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.74576 (8.86)
Highest Score (Z-score): 47.9708 (4.77)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 21 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 6 118.4 118.0 8.3 +47.97 4.77 0.0 6 91.8/ 91.8
2 46 243.5 67.4 188.0 +45.32 4.47 175.1 2 77.0/ 79.0
3 7 143.0 44.0 311.4 +43.80 4.30 90.8 2 91.6/ 91.6
#SITES = 21: 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 $$
1 47.970850 6
2 45.322733 2
3 43.797807 2
4 43.231750 3
5 43.153763 1
6 42.596111 2
7 42.476033 1
8 42.255340 3
9 42.240207 3
10 42.180065 1
11 41.892879 1
12 41.374398 4
13 41.117404 3
14 40.905089 2
15 39.277823 1
16 38.733015 2
17 38.506480 1
18 38.422475 1
19 38.289000 1
20 38.240285 3
21 37.903388 1
$$
---------------------------
ROTATION FUNCTION #58 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=4.3 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 114.1 111.7 10.9 FRAC 0.01 0.48 -0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00213359
Sigma of Scores: 6.85584
Highest Score: 28.1391
Highest Z-score: 4.10471
Lowest Score: -27.0701
Lowest Z-score: -3.94817
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.1391 scaled to 100.
Mean -0.00213359 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 264 sites over 67.5% of top
264 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 318.0 47.4 325.1 100.0 4.10
2 13.4 139.2 99.4 96.6 3.96
3 47.0 54.0 219.7 94.1 3.86
#SITES = 264: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.577775
3 94.071540
$$
Top 264 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #58 of 92
0% 100%
|==================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #58 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.83053 (9.00)
Highest Score (Z-score): 44.2548 (4.05)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 18 320.5 43.2 316.2 +44.25 4.05 0.0 1 87.7/ 87.7
2 4 46.2 44.1 214.8 +43.29 3.94 64.6 7 93.9/ 93.9
3 85 231.3 58.8 200.0 +42.42 3.84 179.7 1 78.0/ 78.0
#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 $$
1 44.254779 1
2 43.286760 7
3 42.415624 1
4 42.356035 3
5 42.070968 2
6 41.928784 2
7 41.617416 1
8 41.300390 3
9 41.231090 4
10 41.136702 3
11 41.060026 3
12 41.040981 2
13 40.879755 1
14 40.867763 5
15 40.867231 3
16 40.448723 6
17 40.448715 2
18 39.721615 4
19 39.699971 1
20 39.427273 4
21 38.801985 1
22 38.726471 1
23 38.321674 2
24 38.260264 1
25 38.062514 3
26 38.055344 3
27 38.032736 3
28 37.699195 1
29 37.582010 2
30 37.557750 2
31 37.350101 2
32 37.011611 4
33 36.878429 1
34 36.815207 2
35 36.397250 1
36 36.108964 1
37 35.968774 1
38 35.894238 1
39 35.819962 1
$$
---------------------------
ROTATION FUNCTION #59 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.8 TFZ=4.6 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 233.5 66.4 193.9 FRAC -0.42 -0.29 0.30 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00468871
Sigma of Scores: 6.59799
Highest Score: 27.7319
Highest Z-score: 4.2038
Lowest Score: -23.8344
Lowest Z-score: -3.61166
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.7319 scaled to 100.
Mean -0.00468871 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 200 sites over 67.5% of top
200 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 49.3 132.9 149.8 100.0 4.20
2 348.1 31.9 307.2 99.0 4.16
3 216.4 111.2 285.5 97.2 4.09
#SITES = 200: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.979342
3 97.182835
$$
Top 200 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #59 of 92
0% 100%
|==============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #59 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.96468 (7.97)
Highest Score (Z-score): 48.3446 (5.19)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 6 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 92 63.3 75.2 190.5 +48.34 5.19 0.0 1 75.3/ 75.3
2 194 297.6 104.2 9.1 +45.94 4.89 178.8 3 67.8/ 78.0
3 14 135.5 47.6 324.3 +42.92 4.51 174.4 4 86.7/ 86.7
#SITES = 6: 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 $$
1 48.344576 1
2 45.941223 3
3 42.919973 4
4 41.092758 1
5 39.739427 1
6 38.556829 2
$$
---------------------------
ROTATION FUNCTION #60 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.5 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 101.8 8.4 FRAC 0.15 0.54 -0.02 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00213648
Sigma of Scores: 7.18562
Highest Score: 37.3578
Highest Z-score: 5.19867
Lowest Score: -28.2262
Lowest Z-score: -3.92845
Normalizing the Fast Rotation Function Scores
Maximum peak of 37.3578 scaled to 100.
Mean 0.00213648 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 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.2 44.1 214.8 100.0 5.20
2 48.3 48.8 209.1 96.2 5.00
3 229.4 138.4 145.8 94.6 4.92
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.209860
3 94.645704
$$
Top 79 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #60 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #60 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.43793 (9.25)
Highest Score (Z-score): 47.0022 (4.38)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 117.8 109.8 11.8 +47.00 4.38 0.0 2 79.5/ 79.5
2 42 220.1 28.3 215.7 +43.80 4.04 136.5 2 72.1/ 72.1
3 1 46.2 44.1 214.8 +43.75 4.03 179.3 5 100.0/100.0
#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 $$
1 47.002150 2
2 43.796807 2
3 43.753453 5
4 43.253678 1
5 43.179611 2
6 42.584656 1
7 41.613051 5
8 41.485505 3
9 40.815452 1
10 40.278501 2
11 39.983968 1
12 39.619417 1
13 38.982570 1
14 38.410295 2
15 37.853295 1
16 37.738452 1
17 37.342633 1
18 36.878507 1
$$
---------------------------
ROTATION FUNCTION #61 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.5 TFZ=4.4 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.9 67.1 187.3 FRAC -0.07 0.00 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.010207
Sigma of Scores: 6.80178
Highest Score: 30.7358
Highest Z-score: 4.51729
Lowest Score: -28.1544
Lowest Z-score: -4.14077
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.7358 scaled to 100.
Mean 0.010207 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 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 211.8 27.6 231.5 100.0 4.52
2 320.5 43.2 316.2 96.3 4.35
3 207.7 26.3 229.4 95.1 4.30
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.326084
3 95.149740
$$
Top 127 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #61 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #61 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.29027 (8.82)
Highest Score (Z-score): 51.2434 (4.98)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 2 320.5 43.2 316.2 +51.24 4.98 0.0 2 96.3/ 96.3
2 1 211.8 27.6 231.5 +47.12 4.51 177.8 5 100.0/100.0
3 4 313.0 47.9 323.5 +46.19 4.41 7.4 1 92.9/ 92.9
#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 $$
1 51.243423 2
2 47.123756 5
3 46.194383 1
4 44.958737 3
5 44.921880 2
6 44.538377 1
7 43.947320 1
8 43.047456 1
9 42.908804 1
10 42.055314 2
11 42.030309 1
12 41.860500 1
13 41.265326 1
14 40.921176 1
15 40.649079 1
$$
---------------------------
ROTATION FUNCTION #62 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16 RFZ=4.4 TFZ=4.9 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.8 64.2 196.0 FRAC 0.35 -0.01 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00802716
Sigma of Scores: 6.76212
Highest Score: 29.9146
Highest Z-score: 4.42503
Lowest Score: -25.6826
Lowest Z-score: -3.79682
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.9146 scaled to 100.
Mean -0.00802716 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 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.43
2 211.8 27.6 231.5 93.8 4.15
3 320.5 43.2 316.2 91.8 4.06
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.844817
3 91.846201
$$
Top 113 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #62 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #62 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.45851 (8.84)
Highest Score (Z-score): 46.2939 (4.62)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 35 63.3 75.2 190.5 +46.29 4.62 0.0 1 75.3/ 75.3
2 3 320.5 43.2 316.2 +43.70 4.32 101.9 2 91.8/ 91.8
3 48 67.2 72.5 184.1 +43.52 4.30 7.0 3 73.9/ 73.9
#SITES = 14: 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 $$
1 46.293927 1
2 43.697159 2
3 43.524303 3
4 40.997812 3
5 40.289321 3
6 40.225370 1
7 39.063615 1
8 38.954302 1
9 38.882500 1
10 37.995224 1
11 37.363163 1
12 37.285524 1
13 37.155991 1
14 36.457205 1
$$
---------------------------
ROTATION FUNCTION #63 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.3 TFZ=5.4 PAK=0 LLG=33
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.6 139.4 120.6 FRAC 0.25 0.47 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00633138
Sigma of Scores: 6.51294
Highest Score: 28.0212
Highest Z-score: 4.30142
Lowest Score: -25.1646
Lowest Z-score: -3.86477
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.0212 scaled to 100.
Mean 0.00633138 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 157 sites over 67.5% of top
157 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.30
2 227.5 51.4 214.5 98.8 4.25
3 63.3 75.2 190.5 92.9 4.00
#SITES = 157: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.768426
3 92.946905
$$
Top 157 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #63 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #63 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.84816 (8.89)
Highest Score (Z-score): 48.4983 (4.68)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 20 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 12 59.9 73.5 186.5 +48.50 4.68 0.0 4 88.7/ 92.9
2 15 67.4 78.7 182.8 +47.17 4.53 9.1 3 87.6/ 90.4
3 2 227.5 51.4 214.5 +45.95 4.40 179.0 9 98.8/ 98.8
#SITES = 20: 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 $$
1 48.498265 4
2 47.167442 3
3 45.947637 9
4 43.141268 2
5 43.127780 2
6 42.677433 2
7 42.605262 4
8 42.196415 1
9 41.679146 3
10 41.530504 1
11 40.495274 1
12 40.245228 2
13 40.059796 1
14 39.814838 2
15 39.575352 3
16 39.175203 1
17 39.053889 1
18 38.858464 1
19 38.830871 1
20 38.460294 1
$$
---------------------------
ROTATION FUNCTION #64 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=5.2 TFZ=4.5 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 55.1 71.4 195.9 FRAC -0.17 -0.55 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00332171
Sigma of Scores: 7.00268
Highest Score: 33.4365
Highest Z-score: 4.77434
Lowest Score: -24.388
Lowest Z-score: -3.48314
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.4365 scaled to 100.
Mean 0.00332171 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 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.77
2 320.5 43.2 316.2 99.3 4.74
3 223.6 29.8 218.5 96.9 4.63
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.301938
3 96.914945
$$
Top 69 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #64 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #64 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.58932 (9.46)
Highest Score (Z-score): 47.7251 (4.56)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 13 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 320.5 43.2 316.2 +47.73 4.56 0.0 2 99.3/ 99.3
2 3 223.6 29.8 218.5 +47.13 4.49 177.7 4 96.9/ 96.9
3 20 117.8 109.8 11.8 +45.22 4.29 175.6 1 75.8/ 75.8
#SITES = 13: 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 $$
1 47.725140 2
2 47.131747 4
3 45.224837 1
4 44.774402 2
5 43.730336 2
6 40.684152 1
7 40.657480 1
8 39.734335 1
9 39.527527 2
10 38.680791 2
11 38.110877 2
12 38.085310 2
13 37.138804 1
$$
---------------------------
ROTATION FUNCTION #65 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.9 TFZ=4.8 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00310284
Sigma of Scores: 6.75657
Highest Score: 27.428
Highest Z-score: 4.059
Lowest Score: -26.4281
Lowest Z-score: -3.91192
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.428 scaled to 100.
Mean 0.00310284 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 253 sites over 67.5% of top
253 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 4.06
2 59.9 73.5 186.5 97.3 3.95
3 357.8 25.1 289.4 95.9 3.89
#SITES = 253: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.301403
3 95.940486
$$
Top 253 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #65 of 92
0% 100%
|=================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #65 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.79598 (9.15)
Highest Score (Z-score): 52.7415 (5.24)
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 7 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 59.9 73.5 186.5 +52.74 5.24 0.0 5 97.3/100.0
2 22 55.8 70.8 196.0 +51.06 5.05 9.5 5 87.2/ 87.2
3 23 67.2 72.5 184.1 +47.40 4.65 7.0 4 87.1/ 87.1
#SITES = 7: 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 $$
1 52.741456 5
2 51.057786 5
3 47.404382 4
4 43.747161 1
5 42.721822 2
6 41.268487 1
7 40.812132 1
$$
---------------------------
ROTATION FUNCTION #66 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17 RFZ=4.9 TFZ=4.4 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00069973
Sigma of Scores: 6.43483
Highest Score: 28.0176
Highest Z-score: 4.35417
Lowest Score: -27.237
Lowest Z-score: -4.23264
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.0176 scaled to 100.
Mean -0.00069973 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 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.35
2 330.5 44.4 307.9 91.1 3.97
3 313.0 47.9 323.5 88.6 3.86
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 91.141986
3 88.644758
$$
Top 103 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #66 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #66 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 7.17056 (8.84)
Highest Score (Z-score): 53.3063 (5.22)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 63.1 69.6 193.3 +53.31 5.22 0.0 3 74.7/ 83.9
2 97 55.8 70.8 196.0 +49.04 4.74 7.0 1 68.0/ 68.0
3 1 320.5 43.2 316.2 +48.07 4.63 95.8 2 100.0/100.0
#SITES = 10: 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 $$
1 53.306293 3
2 49.035833 1
3 48.073734 2
4 44.632335 1
5 43.895719 2
6 43.710919 2
7 43.526977 1
8 43.241532 2
9 43.165431 2
10 42.312910 2
$$
---------------------------
ROTATION FUNCTION #67 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.4 TFZ=4.9 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 231.6 50.2 201.8 FRAC 0.13 0.01 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00309023
Sigma of Scores: 6.60472
Highest Score: 28.6583
Highest Z-score: 4.3386
Lowest Score: -23.1094
Lowest Z-score: -3.4994
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.6583 scaled to 100.
Mean 0.00309023 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 133 sites over 67.5% of top
133 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.34
2 131.7 126.3 21.3 99.3 4.31
3 322.3 55.9 316.2 93.0 4.04
#SITES = 133: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.290029
3 93.018480
$$
Top 133 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #67 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #67 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.3841 (8.60)
Highest Score (Z-score): 50.5241 (5.25)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 7 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 48 63.3 75.2 190.5 +50.52 5.25 0.0 1 75.9/ 75.9
2 4 320.5 43.2 316.2 +43.68 4.45 101.9 2 92.1/ 92.1
3 1 313.0 47.9 323.5 +42.14 4.27 109.0 1 100.0/100.0
#SITES = 7: 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 $$
1 50.524119 1
2 43.675339 2
3 42.138406 1
4 41.748785 1
5 40.974428 2
6 40.880763 3
7 40.642575 1
$$
---------------------------
ROTATION FUNCTION #68 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.4 TFZ=5.2 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 40.7 37.9 226.1 FRAC -0.23 -0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00921495
Sigma of Scores: 6.69572
Highest Score: 29.2366
Highest Z-score: 4.36508
Lowest Score: -26.6766
Lowest Z-score: -3.9855
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.2366 scaled to 100.
Mean 0.00921495 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 146 sites over 67.5% of top
146 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 4.37
2 233.9 62.3 192.1 97.2 4.24
3 231.3 58.8 200.0 97.1 4.24
#SITES = 146: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.205553
3 97.120598
$$
Top 146 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #68 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #68 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.2828 (8.97)
Highest Score (Z-score): 51.3009 (5.24)
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 5 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 59.9 73.5 186.5 +51.30 5.24 0.0 5 97.1/100.0
2 9 67.2 72.5 184.1 +48.09 4.88 7.0 4 89.6/ 89.6
3 30 55.8 70.8 196.0 +45.87 4.63 9.5 3 80.0/ 80.0
#SITES = 5: 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 $$
1 51.300904 5
2 48.086589 4
3 45.873106 3
4 41.023103 2
5 40.421657 1
$$
---------------------------
ROTATION FUNCTION #69 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.9 TFZ=4.9 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.1 45.8 212.4 FRAC -0.03 -0.50 -0.03 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00775861
Sigma of Scores: 7.21716
Highest Score: 30.3496
Highest Z-score: 4.20413
Lowest Score: -26.8083
Lowest Z-score: -3.7156
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.3496 scaled to 100.
Mean 0.00775861 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 229 sites over 67.5% of top
229 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 112.2 111.7 7.3 100.0 4.20
2 192.5 158.7 14.9 97.4 4.09
3 198.0 42.2 36.3 96.2 4.04
#SITES = 229: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.399887
3 96.195281
$$
Top 229 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #69 of 92
0% 100%
|================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #69 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.69325 (9.19)
Highest Score (Z-score): 47.3524 (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 22 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 7 237.1 63.9 195.9 +47.35 4.75 0.0 2 93.2/ 93.2
2 9 63.3 75.2 190.5 +45.74 4.58 175.7 4 92.4/ 92.4
3 82 55.8 70.8 196.0 +44.14 4.40 178.7 2 78.6/ 78.6
#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 $$
1 47.352389 2
2 45.740979 4
3 44.136392 2
4 42.809488 1
5 42.217564 3
6 42.157941 2
7 42.115429 3
8 41.953100 2
9 41.670141 1
10 41.606869 1
11 41.440267 4
12 41.309470 2
13 41.254819 3
14 40.738147 4
15 38.758965 3
16 38.033380 1
17 37.679790 1
18 37.393565 3
19 37.176898 1
20 36.772095 1
21 36.541313 1
22 36.444162 1
$$
---------------------------
ROTATION FUNCTION #70 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=5.0 TFZ=5.0 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.1 72.3 190.3 FRAC 0.52 0.50 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00872689
Sigma of Scores: 6.68166
Highest Score: 31.1678
Highest Z-score: 4.66598
Lowest Score: -26.7852
Lowest Z-score: -4.00746
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1678 scaled to 100.
Mean -0.00872689 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 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.67
2 130.2 126.9 35.2 96.6 4.51
3 137.1 127.0 35.0 93.3 4.35
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.617363
3 93.319914
$$
Top 86 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #70 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #70 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.07378 (8.76)
Highest Score (Z-score): 40.0967 (4.00)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 320.5 43.2 316.2 +40.10 4.00 0.0 2 75.7/ 75.7
2 2 130.2 126.9 35.2 +39.84 3.97 179.6 2 96.6/ 96.6
3 55 313.0 47.9 323.5 +39.63 3.95 7.4 1 70.5/ 70.5
#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 $$
1 40.096734 2
2 39.842977 2
3 39.631681 1
4 39.426705 1
5 39.078680 4
6 38.555468 3
7 38.183388 3
8 38.110801 2
9 36.608127 6
10 35.987418 2
11 35.721956 4
12 35.480313 2
13 34.564580 2
14 34.463709 3
15 34.043047 2
16 34.009543 1
17 32.902855 1
18 32.390662 1
$$
---------------------------
ROTATION FUNCTION #71 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.1 TFZ=4.4 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 53.1 72.6 196.9 FRAC 0.08 -0.05 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0080168
Sigma of Scores: 6.72598
Highest Score: 30.7637
Highest Z-score: 4.57267
Lowest Score: -24.8262
Lowest Z-score: -3.69227
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.7637 scaled to 100.
Mean 0.0080168 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 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 153.0 44.5 303.1 100.0 4.57
2 65.6 104.9 164.9 98.5 4.51
3 143.0 44.0 311.4 97.7 4.47
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.534233
3 97.694819
$$
Top 121 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #71 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #71 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.2508 (8.33)
Highest Score (Z-score): 47.1017 (5.15)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 105 63.3 75.2 190.5 +47.10 5.15 0.0 1 68.6/ 68.6
2 46 243.5 67.4 188.0 +42.94 4.65 179.3 3 75.0/ 76.9
3 5 49.3 132.9 149.8 +42.22 4.56 68.8 2 88.9/ 88.9
#SITES = 14: 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 $$
1 47.101747 1
2 42.944827 3
3 42.216560 2
4 40.548859 5
5 40.391129 1
6 40.195805 2
7 39.693144 3
8 39.645269 2
9 39.539169 2
10 38.974565 1
11 37.995698 1
12 37.710695 2
13 37.182765 1
14 36.799884 1
$$
---------------------------
ROTATION FUNCTION #72 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=4.4 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 206.2 138.6 120.5 FRAC -0.50 -0.01 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00544577
Sigma of Scores: 6.59023
Highest Score: 29.5234
Highest Z-score: 4.48069
Lowest Score: -25.7873
Lowest Z-score: -3.91213
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.5234 scaled to 100.
Mean -0.00544577 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 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.48
2 49.3 132.9 149.8 95.1 4.26
3 45.9 19.9 218.9 94.0 4.21
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.129816
3 93.975680
$$
Top 110 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #72 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #72 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.62098 (8.47)
Highest Score (Z-score): 46.5088 (4.71)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 12 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 49.3 132.9 149.8 +46.51 4.71 0.0 7 95.1/ 95.1
2 15 34.0 134.8 131.4 +41.67 4.14 13.6 2 80.5/ 80.5
3 7 132.9 42.4 319.5 +40.56 4.01 177.8 5 87.5/ 91.6
#SITES = 12: 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 $$
1 46.508811 7
2 41.668557 2
3 40.562375 5
4 39.859744 2
5 39.562646 2
6 39.156830 1
7 39.069931 1
8 37.625328 1
9 37.618728 1
10 37.544305 2
11 37.371086 1
12 37.158829 1
$$
---------------------------
ROTATION FUNCTION #73 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=3.7 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 111.3 11.2 FRAC -0.64 -0.48 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00115774
Sigma of Scores: 6.55635
Highest Score: 28.7684
Highest Z-score: 4.38804
Lowest Score: -24.7515
Lowest Z-score: -3.77502
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.7684 scaled to 100.
Mean -0.00115774 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 149 sites over 67.5% of top
149 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 145.8 134.1 35.7 100.0 4.39
2 153.5 139.9 39.3 98.8 4.34
3 142.2 135.7 32.4 98.7 4.33
#SITES = 149: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.846212
3 98.682091
$$
Top 149 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #73 of 92
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #73 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.54213 (8.66)
Highest Score (Z-score): 42.2984 (4.13)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 90 297.6 104.2 9.1 +42.30 4.13 0.0 1 71.2/ 71.2
2 17 135.5 47.6 324.3 +42.00 4.09 176.0 4 87.6/ 87.6
3 12 49.3 132.9 149.8 +41.65 4.05 112.5 5 91.3/ 91.3
#SITES = 26: 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 $$
1 42.298387 1
2 41.995817 4
3 41.654715 5
4 40.926305 1
5 40.563477 1
6 40.412549 5
7 39.193317 4
8 38.405598 5
9 37.960550 3
10 37.208243 2
11 37.197988 1
12 37.095252 5
13 36.773855 1
14 36.348493 3
15 35.909915 1
16 35.581407 2
17 35.277717 2
18 35.239616 2
19 35.115008 1
20 34.849884 2
21 34.521525 1
22 33.878009 1
23 33.442041 1
24 33.427949 1
25 33.401497 1
26 33.401236 1
$$
---------------------------
ROTATION FUNCTION #74 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=5.2 PAK=0 LLG=32
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 113.6 108.4 0.9 FRAC 0.16 0.50 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00773238
Sigma of Scores: 6.73392
Highest Score: 29.8874
Highest Z-score: 4.43719
Lowest Score: -25.5957
Lowest Z-score: -3.80216
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.8874 scaled to 100.
Mean 0.00773238 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 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 236.0 49.2 210.1 100.0 4.44
2 227.5 51.4 214.5 97.2 4.31
3 236.4 53.8 204.4 95.0 4.22
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.200555
3 95.033250
$$
Top 135 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #74 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #74 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.85418 (9.02)
Highest Score (Z-score): 46.7632 (4.65)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 25 63.3 75.2 190.5 +46.76 4.65 0.0 1 79.7/ 79.7
2 10 231.3 58.8 200.0 +42.97 4.23 171.8 2 86.9/ 86.9
3 100 49.6 83.9 179.2 +42.31 4.15 21.2 1 69.7/ 69.7
#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 $$
1 46.763175 1
2 42.971780 2
3 42.309155 1
4 42.161852 6
5 42.095470 1
6 40.792597 5
7 39.674598 2
8 39.354052 2
9 38.783712 1
10 38.331915 1
11 37.930668 1
12 37.915121 1
13 37.262333 1
14 36.627750 1
15 36.597136 1
16 36.472689 1
$$
---------------------------
ROTATION FUNCTION #75 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16 RFZ=4.5 TFZ=5.1 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00794429
Sigma of Scores: 7.46575
Highest Score: 35.9001
Highest Z-score: 4.80758
Lowest Score: -24.9749
Lowest Z-score: -3.34633
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.9001 scaled to 100.
Mean 0.00794429 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 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.2 44.1 214.8 100.0 4.81
2 43.9 40.0 222.0 93.9 4.52
3 231.3 58.8 200.0 93.4 4.49
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.947376
3 93.412149
$$
Top 90 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #75 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #75 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.36711 (8.83)
Highest Score (Z-score): 52.3165 (5.55)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 7 237.1 63.9 195.9 +52.32 5.55 0.0 2 89.3/ 89.3
2 20 244.7 62.5 192.7 +50.59 5.35 6.9 1 82.5/ 82.5
3 36 243.5 67.4 188.0 +49.94 5.28 8.6 4 76.7/ 86.6
#SITES = 10: 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 $$
1 52.316486 2
2 50.592483 1
3 49.935498 4
4 46.518108 4
5 43.323432 3
6 42.854787 3
7 42.589197 1
8 42.070460 2
9 41.239788 1
10 40.361577 1
$$
---------------------------
ROTATION FUNCTION #76 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=4.9 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 119.2 111.2 12.6 FRAC -0.08 -0.03 0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00327951
Sigma of Scores: 6.6077
Highest Score: 29.563
Highest Z-score: 4.47352
Lowest Score: -26.6074
Lowest Z-score: -4.02721
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.563 scaled to 100.
Mean 0.00327951 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 107 sites over 67.5% of top
107 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 211.8 27.6 231.5 100.0 4.47
2 320.5 43.2 316.2 96.5 4.32
3 313.0 47.9 323.5 96.1 4.30
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.480948
3 96.080275
$$
Top 107 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #76 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #76 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.91768 (8.88)
Highest Score (Z-score): 47.7206 (4.93)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 14 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 22 63.3 75.2 190.5 +47.72 4.93 0.0 1 81.0/ 81.0
2 47 56.2 76.2 192.9 +46.21 4.76 7.0 2 75.2/ 75.2
3 2 320.5 43.2 316.2 +44.06 4.52 101.9 2 96.5/ 96.5
#SITES = 14: 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 $$
1 47.720551 1
2 46.209791 2
3 44.062411 2
4 43.752209 3
5 41.480090 2
6 40.201744 1
7 39.373619 2
8 38.937818 1
9 38.580143 2
10 38.293537 3
11 37.687676 1
12 37.660259 2
13 37.090081 1
14 36.878374 1
$$
---------------------------
ROTATION FUNCTION #77 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.5 TFZ=4.9 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.5 62.9 195.4 FRAC 0.14 0.01 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00121566
Sigma of Scores: 6.67498
Highest Score: 32.8786
Highest Z-score: 4.92546
Lowest Score: -24.8248
Lowest Z-score: -3.71926
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.8786 scaled to 100.
Mean 0.00121566 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 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 313.0 47.9 323.5 100.0 4.93
2 223.6 29.8 218.5 94.0 4.63
3 311.6 54.9 321.5 91.6 4.51
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.978010
3 91.589110
$$
Top 44 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #77 of 92
0% 100%
|====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #77 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.09618 (8.56)
Highest Score (Z-score): 45.9069 (4.77)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 10 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 313.0 47.9 323.5 +45.91 4.77 0.0 3 100.0/100.0
2 5 320.5 43.2 316.2 +45.20 4.68 7.4 2 86.7/ 86.7
3 2 223.6 29.8 218.5 +42.52 4.37 179.1 3 94.0/ 94.0
#SITES = 10: 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 $$
1 45.906913 3
2 45.197636 2
3 42.518262 3
4 41.918106 1
5 41.743256 3
6 39.497961 1
7 37.486925 1
8 37.482002 1
9 37.070698 1
10 36.264780 1
$$
---------------------------
ROTATION FUNCTION #78 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16 RFZ=3.9 TFZ=4.9 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 139.1 39.7 316.9 FRAC 0.39 0.52 -0.03 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0017994
Sigma of Scores: 7.40752
Highest Score: 33.26
Highest Z-score: 4.48979
Lowest Score: -27.7892
Lowest Z-score: -3.75174
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.26 scaled to 100.
Mean 0.0017994 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 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.49
2 320.5 43.2 316.2 96.5 4.33
3 49.1 81.8 13.8 94.4 4.24
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.492111
3 94.379433
$$
Top 128 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #78 of 92
0% 100%
|=========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #78 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.00411 (9.18)
Highest Score (Z-score): 47.3177 (4.72)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 8 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 63.3 75.2 190.5 +47.32 4.72 0.0 4 94.2/ 94.2
2 2 320.5 43.2 316.2 +44.63 4.42 101.9 2 96.5/ 96.5
3 11 67.2 72.5 184.1 +43.90 4.35 7.0 3 88.7/ 92.3
#SITES = 8: 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 $$
1 47.317712 4
2 44.629401 2
3 43.904052 3
4 41.547377 4
5 39.455950 2
6 38.757196 1
7 38.417136 1
8 37.060917 2
$$
---------------------------
ROTATION FUNCTION #79 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.9 TFZ=4.3 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.3 64.0 196.3 FRAC 0.23 0.02 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00327429
Sigma of Scores: 6.38063
Highest Score: 25.1192
Highest Z-score: 3.93628
Lowest Score: -23.6115
Lowest Z-score: -3.70101
Normalizing the Fast Rotation Function Scores
Maximum peak of 25.1192 scaled to 100.
Mean 0.00327429 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 328 sites over 67.5% of top
328 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 215.6 52.0 215.8 100.0 3.94
2 352.7 133.4 243.9 99.8 3.93
3 227.5 51.4 214.5 98.4 3.87
#SITES = 328: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.845042
3 98.385079
$$
Top 328 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #79 of 92
0% 100%
|======================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #79 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.83973 (8.25)
Highest Score (Z-score): 46.2007 (5.02)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 11 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 20 63.3 75.2 190.5 +46.20 5.02 0.0 3 91.7/ 91.7
2 94 118.4 118.0 8.3 +39.74 4.23 172.1 5 79.1/ 79.1
3 157 59.2 92.9 168.0 +39.37 4.19 29.2 2 75.1/ 90.4
#SITES = 11: 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 $$
1 46.200675 3
2 39.739042 5
3 39.369473 2
4 38.338713 1
5 38.244804 1
6 37.773272 2
7 36.677442 1
8 36.464532 2
9 36.426293 1
10 36.379525 1
11 35.994345 1
$$
---------------------------
ROTATION FUNCTION #80 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.9 TFZ=4.2 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.3 76.1 187.9 FRAC 0.31 0.31 0.23 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00453676
Sigma of Scores: 6.67077
Highest Score: 29.6667
Highest Z-score: 4.44659
Lowest Score: -24.4044
Lowest Z-score: -3.65908
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.6667 scaled to 100.
Mean 0.00453676 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 134 sites over 67.5% of top
134 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 18.9 66.7 131.8 100.0 4.45
2 219.4 117.1 283.1 97.3 4.33
3 63.3 75.2 190.5 94.4 4.20
#SITES = 134: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.281653
3 94.422074
$$
Top 134 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #80 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #80 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.06581 (8.56)
Highest Score (Z-score): 45.0967 (4.91)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 12 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 59.9 73.5 186.5 +45.10 4.91 0.0 3 89.0/ 94.4
2 29 56.2 76.2 192.9 +43.44 4.72 7.0 4 78.9/ 78.9
3 36 117.8 109.8 11.8 +42.24 4.58 177.1 4 78.0/ 85.1
#SITES = 12: 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 $$
1 45.096718 3
2 43.439321 4
3 42.240114 4
4 38.793036 1
5 38.421795 3
6 38.090774 1
7 38.076702 3
8 37.541008 1
9 36.060912 1
10 35.679190 2
11 35.379163 2
12 34.875577 2
$$
---------------------------
ROTATION FUNCTION #81 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=4.9 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.4 117.7 15.9 FRAC -0.12 0.01 -0.52 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00412796
Sigma of Scores: 6.59874
Highest Score: 35.6126
Highest Z-score: 5.39626
Lowest Score: -26.1931
Lowest Z-score: -3.97003
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.6126 scaled to 100.
Mean 0.00412796 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 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 5.40
2 322.3 55.9 316.2 83.0 4.48
3 59.9 73.5 186.5 82.2 4.43
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 83.030624
3 82.177972
$$
Top 23 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #81 of 92
0% 100%
|===| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #81 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.87471 (8.70)
Highest Score (Z-score): 55.4098 (5.81)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 4 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +55.41 5.81 0.0 4 100.0/100.0
2 10 55.8 70.8 196.0 +48.63 5.03 9.1 2 75.4/ 76.6
3 19 67.2 72.5 184.1 +44.71 4.58 7.0 1 69.2/ 69.2
#SITES = 4: 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 $$
1 55.409814 4
2 48.631626 2
3 44.708175 1
4 43.118394 1
$$
---------------------------
ROTATION FUNCTION #82 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=4.9 TFZ=4.1 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.7 71.5 192.6 FRAC 0.40 0.01 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00337625
Sigma of Scores: 6.45166
Highest Score: 29.5354
Highest Z-score: 4.57743
Lowest Score: -24.4012
Lowest Z-score: -3.78268
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.5354 scaled to 100.
Mean 0.00337625 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 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.58
2 153.0 44.5 303.1 98.4 4.51
3 46.8 59.1 229.8 90.0 4.12
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.428778
3 90.032684
$$
Top 96 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #82 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #82 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 6.25112 (8.37)
Highest Score (Z-score): 40.4193 (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 22 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 90 59.2 92.9 168.0 +40.42 4.08 0.0 1 68.3/ 68.3
2 5 138.0 42.0 320.9 +39.89 4.02 171.6 5 86.9/ 88.1
3 10 49.3 132.9 149.8 +39.47 3.97 43.2 1 84.3/ 84.3
#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 $$
1 40.419322 1
2 39.893394 5
3 39.472725 1
4 39.092554 2
5 38.684791 1
6 38.173397 5
7 36.723777 1
8 36.673360 1
9 35.928647 1
10 35.757764 1
11 35.078442 2
12 35.067576 1
13 34.576593 2
14 34.398161 1
15 34.208974 2
16 33.635787 2
17 33.456375 1
18 33.291934 1
19 33.059918 2
20 32.406112 1
21 32.143897 1
22 32.094963 1
$$
---------------------------
ROTATION FUNCTION #83 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=4.9 TFZ=4.0 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 70.3 193.4 FRAC 0.63 0.51 0.49 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00202068
Sigma of Scores: 6.54591
Highest Score: 25.263
Highest Z-score: 3.85967
Lowest Score: -25.889
Lowest Z-score: -3.95468
Normalizing the Fast Rotation Function Scores
Maximum peak of 25.263 scaled to 100.
Mean -0.00202068 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 320 sites over 67.5% of top
320 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 14.9 141.7 94.0 100.0 3.86
2 230.3 89.2 155.8 99.9 3.86
3 13.4 139.2 99.4 99.5 3.84
#SITES = 320: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.918776
3 99.527154
$$
Top 320 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #83 of 92
0% 100%
|=====================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #83 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 5.42416 (9.09)
Highest Score (Z-score): 40.886 (3.90)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 37 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 40 237.3 92.1 165.6 +40.89 3.90 0.0 3 86.0/ 99.9
2 103 59.2 92.9 168.0 +40.76 3.89 178.3 2 78.2/ 78.2
3 9 22.1 142.5 109.9 +39.82 3.78 175.7 3 94.7/ 94.7
#SITES = 37: 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 $$
1 40.885957 3
2 40.755349 2
3 39.818515 3
4 39.320771 3
5 38.799818 1
6 38.189274 2
7 37.790833 3
8 37.256541 4
9 37.080915 8
10 36.673035 1
11 36.671186 2
12 36.196684 1
13 36.097222 2
14 36.081035 2
15 35.737483 2
16 35.559125 6
17 35.345298 2
18 35.282669 2
19 35.132807 1
20 35.090236 1
21 35.003102 1
22 34.935224 3
23 34.787977 2
24 34.204673 1
25 34.187670 1
26 34.060640 2
27 33.982755 2
28 33.979503 1
29 33.668388 1
30 33.628796 1
31 33.619384 2
32 33.329472 2
33 33.297519 1
34 32.494083 2
35 32.440685 1
36 32.198424 1
37 32.105641 1
$$
---------------------------
ROTATION FUNCTION #84 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.1 TFZ=5.2 PAK=0 LLG=31
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 221.6 137.7 139.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 236.1 63.3 196.0 FRAC 0.36 -0.00 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.0128588
Sigma of Scores: 6.91879
Highest Score: 31.1987
Highest Z-score: 4.51113
Lowest Score: -26.3846
Lowest Z-score: -3.8116
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1987 scaled to 100.
Mean -0.0128588 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 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 223.6 29.8 218.5 100.0 4.51
2 211.8 27.6 231.5 94.0 4.24
3 313.0 47.9 323.5 89.7 4.05
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.023112
3 89.743175
$$
Top 97 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #84 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #84 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.13991 (8.62)
Highest Score (Z-score): 43.6369 (4.58)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 49 63.3 75.2 190.5 +43.64 4.58 0.0 1 74.3/ 74.3
2 5 320.5 43.2 316.2 +42.85 4.49 101.9 2 87.6/ 87.6
3 57 297.6 104.2 9.1 +42.48 4.44 178.8 1 73.4/ 73.4
#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 $$
1 43.636941 1
2 42.846999 2
3 42.476252 1
4 41.651784 2
5 41.092126 4
6 39.121116 1
7 38.859394 1
8 38.819568 3
9 38.422194 1
10 38.338865 3
11 38.053945 1
12 36.732744 1
13 36.707359 1
14 36.177104 1
15 36.157036 1
16 36.074827 1
17 35.837751 2
18 35.307781 1
19 34.660913 1
20 34.484640 2
21 34.074821 1
22 33.896948 1
$$
---------------------------
ROTATION FUNCTION #85 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.7 TFZ=4.7 PAK=0 LLG=30
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.8 92.9 360.0 FRAC -0.45 -0.51 -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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00706787
Sigma of Scores: 6.98369
Highest Score: 32.4933
Highest Z-score: 4.65172
Lowest Score: -27.1056
Lowest Z-score: -3.88228
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.4933 scaled to 100.
Mean 0.00706787 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 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 143.0 44.0 311.4 100.0 4.65
2 138.0 42.0 320.9 95.2 4.43
3 153.0 44.5 303.1 95.0 4.42
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.238609
3 94.951153
$$
Top 103 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #85 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #85 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.63247 (8.62)
Highest Score (Z-score): 44.3832 (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 18 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 88 243.5 67.4 188.0 +44.38 4.73 0.0 2 69.8/ 69.8
2 2 138.0 42.0 320.9 +39.98 4.22 97.7 3 95.2/ 95.2
3 44 55.8 135.9 157.1 +39.30 4.14 180.0 3 75.1/ 86.5
#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 $$
1 44.383208 2
2 39.984279 3
3 39.304204 3
4 38.954986 3
5 38.841896 2
6 38.745265 3
7 37.993786 2
8 37.665814 3
9 37.591436 1
10 36.660224 1
11 36.418372 1
12 36.252733 2
13 35.663602 1
14 35.049754 1
15 35.001782 1
16 34.619060 1
17 34.349311 1
18 34.246618 1
$$
---------------------------
ROTATION FUNCTION #86 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.2 TFZ=4.9 PAK=0 LLG=30
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.0 133.4 149.4 FRAC 0.54 0.03 0.51 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0108287
Sigma of Scores: 6.91805
Highest Score: 32.9125
Highest Z-score: 4.75592
Lowest Score: -24.4687
Lowest Z-score: -3.5385
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.9125 scaled to 100.
Mean 0.0108287 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 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 63.3 75.2 190.5 100.0 4.76
2 59.9 73.5 186.5 92.5 4.40
3 218.6 50.1 35.3 89.2 4.24
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.455579
3 89.188564
$$
Top 89 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #86 of 92
0% 100%
|=======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #86 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.71518 (8.78)
Highest Score (Z-score): 52.9693 (5.72)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 6 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 63.3 75.2 190.5 +52.97 5.72 0.0 4 100.0/100.0
2 5 56.2 76.2 192.9 +47.14 5.06 7.0 8 83.7/ 83.7
3 44 67.4 78.7 182.8 +44.91 4.81 8.6 2 72.9/ 72.9
#SITES = 6: 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 $$
1 52.969292 4
2 47.136208 8
3 44.911058 2
4 41.973284 2
5 41.510775 1
6 41.426828 1
$$
---------------------------
ROTATION FUNCTION #87 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.5 TFZ=3.9 PAK=0 LLG=30
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 244.8 69.0 189.7 FRAC -0.54 0.03 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00117196
Sigma of Scores: 6.54151
Highest Score: 32.3701
Highest Z-score: 4.94824
Lowest Score: -24.8528
Lowest Z-score: -3.79942
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.3701 scaled to 100.
Mean 0.00117196 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 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 224.0 49.8 211.4 100.0 4.95
2 46.8 59.1 229.8 94.0 4.65
3 227.5 51.4 214.5 91.2 4.51
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.977802
3 91.197512
$$
Top 76 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #87 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #87 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.93123 (8.33)
Highest Score (Z-score): 50.6279 (5.48)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 9 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 224.0 49.8 211.4 +50.63 5.48 0.0 6 100.0/100.0
2 19 224.5 43.4 213.3 +46.34 4.97 6.9 3 78.2/ 78.2
3 4 215.6 52.0 215.8 +45.56 4.87 6.9 2 90.1/ 90.1
#SITES = 9: 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 $$
1 50.627857 6
2 46.340814 3
3 45.557204 2
4 44.585569 3
5 43.023842 3
6 41.901150 1
7 41.522398 3
8 40.300671 2
9 39.812402 1
$$
---------------------------
ROTATION FUNCTION #88 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.7 TFZ=5.5 PAK=0 LLG=30
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.9 139.6 119.7 FRAC -0.60 -0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00790175
Sigma of Scores: 7.59522
Highest Score: 34.2844
Highest Z-score: 4.51291
Lowest Score: -27.3642
Lowest Z-score: -3.60386
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.2844 scaled to 100.
Mean 0.00790175 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 131 sites over 67.5% of top
131 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 131.6 134.3 35.3 100.0 4.51
2 135.1 132.6 38.5 96.4 4.35
3 137.1 127.0 35.0 95.2 4.29
#SITES = 131: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.449926
3 95.163641
$$
Top 131 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #88 of 92
0% 100%
|==========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #88 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.3111 (9.64)
Highest Score (Z-score): 42.6623 (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 23 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 99 297.6 104.2 9.1 +42.66 4.18 0.0 1 70.1/ 70.1
2 110 293.7 116.9 11.0 +41.84 4.10 13.6 5 69.4/ 81.4
3 1 131.6 134.3 35.3 +41.09 4.02 179.5 5 100.0/100.0
#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 $$
1 42.662277 1
2 41.840048 5
3 41.087182 5
4 40.771505 6
5 40.491563 3
6 38.136182 4
7 38.043994 4
8 38.005164 2
9 37.882102 2
10 37.754979 2
11 37.262117 2
12 37.016322 2
13 36.856228 4
14 35.834974 1
15 35.531302 2
16 35.217843 2
17 34.849517 1
18 34.719534 2
19 34.590233 2
20 33.983301 1
21 32.998913 1
22 32.854164 1
23 32.625989 1
$$
---------------------------
ROTATION FUNCTION #89 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.4 TFZ=4.9 PAK=0 LLG=30
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 310.3 49.9 331.1 FRAC -0.36 -0.48 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00687103
Sigma of Scores: 6.76202
Highest Score: 31.8565
Highest Z-score: 4.71007
Lowest Score: -28.2656
Lowest Z-score: -4.18107
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.8565 scaled to 100.
Mean 0.00687103 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 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 46.8 59.1 229.8 100.0 4.71
2 54.6 57.0 225.7 85.1 4.01
3 50.7 55.5 222.7 82.0 3.86
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 85.094771
3 82.026376
$$
Top 79 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #89 of 92
0% 100%
|======| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #89 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.22286 (8.77)
Highest Score (Z-score): 41.1317 (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 17 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 72 59.5 99.1 167.0 +41.13 4.32 0.0 1 68.1/ 68.1
2 20 245.2 73.8 187.3 +40.64 4.27 173.3 2 75.9/ 75.9
3 46 242.2 80.3 186.8 +37.94 3.96 177.3 1 69.9/ 69.9
#SITES = 17: 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 $$
1 41.131734 1
2 40.635138 2
3 37.936327 1
4 35.086185 2
5 34.794054 2
6 34.447932 1
7 34.405366 1
8 34.002674 1
9 33.568324 1
10 33.272064 1
11 32.969346 1
12 32.894452 2
13 32.834640 1
14 32.547697 1
15 32.506385 1
16 32.172541 1
17 31.926836 1
$$
---------------------------
ROTATION FUNCTION #90 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=4.9 TFZ=4.1 PAK=0 LLG=29
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 54.3 69.5 195.4 FRAC 0.15 -0.04 0.50 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00346807
Sigma of Scores: 6.69204
Highest Score: 27.6891
Highest Z-score: 4.1371
Lowest Score: -25.1135
Lowest Z-score: -3.75326
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.6891 scaled to 100.
Mean 0.00346807 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 240 sites over 67.5% of top
240 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 240.4 49.6 194.8 100.0 4.14
2 36.5 43.7 228.8 94.9 3.93
3 233.2 52.2 200.9 94.4 3.91
#SITES = 240: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.881028
3 94.419012
$$
Top 240 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #90 of 92
0% 100%
|================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #90 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.15512 (8.51)
Highest Score (Z-score): 43.3382 (4.61)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 19 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 144 63.3 75.2 190.5 +43.34 4.61 0.0 1 72.8/ 72.8
2 78 49.6 83.9 179.2 +39.64 4.17 21.2 1 78.1/ 78.1
3 34 320.5 43.2 316.2 +38.11 3.99 101.9 2 83.9/ 83.9
#SITES = 19: 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 $$
1 43.338187 1
2 39.640350 1
3 38.111677 2
4 37.822696 1
5 37.471179 4
6 37.111778 2
7 37.085504 7
8 36.536937 2
9 35.839595 1
10 35.768039 2
11 35.602777 2
12 35.315233 1
13 34.984733 1
14 34.938615 1
15 34.434782 1
16 34.238294 1
17 34.185445 1
18 33.806547 1
19 33.625108 1
$$
---------------------------
ROTATION FUNCTION #91 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.6 TFZ=3.7 PAK=0 LLG=29
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 117.2 112.4 10.4 FRAC 0.12 0.06 0.47 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00396073
Sigma of Scores: 7.18036
Highest Score: 33.8354
Highest Z-score: 4.71276
Lowest Score: -27.626
Lowest Z-score: -3.84689
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.8354 scaled to 100.
Mean -0.00396073 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 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 135.5 47.6 324.3 100.0 4.71
2 143.0 44.0 311.4 98.7 4.65
3 138.0 42.0 320.9 96.6 4.55
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.730284
3 96.627085
$$
Top 105 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #91 of 92
0% 100%
|========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #91 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 3.52237 (9.03)
Highest Score (Z-score): 39.1699 (3.95)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring 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 26 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 103 49.6 83.9 179.2 +39.17 3.95 0.0 1 67.7/ 67.7
2 1 135.5 47.6 324.3 +37.45 3.76 173.3 1 100.0/100.0
3 4 132.9 42.4 319.5 +36.84 3.69 174.8 3 92.7/ 96.6
#SITES = 26: 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 $$
1 39.169904 1
2 37.452921 1
3 36.840985 3
4 36.659412 2
5 36.449864 1
6 36.438251 3
7 35.696471 2
8 35.386977 1
9 34.617608 2
10 34.463635 1
11 33.831849 4
12 33.761691 3
13 33.759942 1
14 33.677769 1
15 33.621232 2
16 33.592021 2
17 33.553657 1
18 33.496348 1
19 33.353691 4
20 33.295213 2
21 33.139081 2
22 32.495054 1
23 32.351911 2
24 32.187979 2
25 31.101849 1
26 30.497754 1
$$
---------------------------
ROTATION FUNCTION #92 OF 92
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=4.9 TFZ=4.2 PAK=0 LLG=29
Sampling: 6.17 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 56.5 71.8 195.5 FRAC -0.04 -0.31 0.28 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 60
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 5510
Maximum total angular momentum value is 60
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 60
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 60
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
49392 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00369812
Sigma of Scores: 6.76431
Highest Score: 33.7495
Highest Z-score: 4.98881
Lowest Score: -26.096
Lowest Z-score: -3.85844
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.7495 scaled to 100.
Mean 0.00369812 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 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 320.5 43.2 316.2 100.0 4.99
2 131.7 126.3 21.3 94.4 4.71
3 310.5 40.9 324.2 90.8 4.53
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.420642
3 90.806976
$$
Top 57 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #92 of 92
0% 100%
|=====| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #92 of 92
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.51202 (8.80)
Highest Score (Z-score): 43.8741 (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 23 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 31 297.6 104.2 9.1 +43.87 4.47 0.0 1 74.7/ 74.7
2 10 135.5 47.6 324.3 +42.59 4.33 176.0 4 84.8/ 84.8
3 53 294.1 99.9 3.3 +40.48 4.09 7.5 2 68.7/ 71.9
#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 $$
1 43.874085 1
2 42.590784 4
3 40.483982 2
4 40.358032 2
5 40.138169 2
6 40.080489 2
7 39.350910 2
8 38.939604 2
9 38.868572 1
10 38.857612 2
11 37.687326 2
12 37.489650 1
13 37.332569 1
14 36.957310 2
15 36.925114 1
16 36.416510 2
17 35.777206 1
18 35.543717 2
19 34.930985 1
20 34.750182 1
21 34.292202 1
22 34.164456 1
23 34.065822 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 62.16 4.65 60.09 4.41 60.05 4.41
2 58.39 4.11 56.27 3.88 55.81 3.83
3 57.79 4.47 56.71 4.34 54.24 4.04
4 57.21 4.24 56.86 4.20 56.46 4.15
5 66.12 5.63 62.91 5.25 62.71 5.23
6 59.81 4.70 55.36 4.22 53.93 4.06
7 53.89 4.20 52.50 4.03 52.25 4.00
8 54.69 4.64 53.98 4.55 52.90 4.43
9 55.38 4.86 54.69 4.78 52.83 4.55
10 55.04 4.55 53.56 4.38 53.04 4.32
11 53.94 4.55 52.19 4.34 51.27 4.23
12 55.77 4.73 54.14 4.55 53.57 4.49
13 54.37 4.75 53.77 4.68 50.43 4.29
14 56.07 5.07 51.34 4.50 48.65 4.18
15 52.15 4.64 49.60 4.34 48.07 4.16
16 51.38 4.21 51.34 4.21 48.89 3.93
17 56.59 4.92 53.82 4.59 51.79 4.36
18 50.48 4.10 49.28 3.97 47.76 3.79
19 50.47 4.20 48.46 3.98 47.86 3.91
20 54.28 4.76 51.95 4.50 50.79 4.38
21 53.34 4.53 52.86 4.48 50.35 4.22
22 47.08 4.01 44.89 3.75 44.79 3.74
23 54.39 5.00 54.39 5.00 49.26 4.43
24 50.49 4.65 47.21 4.26 46.45 4.17
25 50.73 4.95 48.47 4.68 47.57 4.57
26 50.05 4.30 49.65 4.26 49.10 4.20
27 56.34 5.58 49.08 4.72 45.99 4.35
28 46.69 4.26 46.11 4.20 46.00 4.18
29 48.31 4.58 46.69 4.39 45.83 4.29
30 49.75 4.55 48.43 4.40 47.68 4.32
31 53.87 5.05 48.62 4.44 47.38 4.30
32 48.65 4.47 47.53 4.34 47.30 4.32
33 45.95 4.11 45.17 4.02 44.43 3.93
34 49.50 4.95 48.30 4.80 43.22 4.18
35 48.81 4.54 47.62 4.40 45.92 4.21
36 51.51 5.26 49.27 4.98 43.21 4.23
37 56.32 5.52 53.53 5.21 49.65 4.78
38 47.80 4.83 45.58 4.56 45.07 4.50
39 47.69 4.43 47.51 4.41 46.33 4.28
40 47.64 4.65 46.78 4.55 45.39 4.38
41 46.48 4.19 45.50 4.09 44.63 3.99
42 44.14 4.18 43.41 4.09 42.50 3.98
43 46.99 4.40 46.95 4.40 44.95 4.17
44 44.46 4.17 43.79 4.10 43.40 4.05
45 41.55 4.05 39.46 3.80 38.90 3.73
46 43.50 4.05 42.06 3.89 41.53 3.83
47 52.52 5.30 51.74 5.22 49.38 4.94
48 41.43 4.29 40.31 4.15 39.78 4.09
49 43.32 4.09 42.95 4.05 42.74 4.02
50 45.52 4.53 45.44 4.52 45.34 4.51
51 44.63 4.28 43.39 4.13 42.23 4.00
52 47.99 4.74 45.85 4.50 44.35 4.33
53 58.52 5.49 53.36 4.94 50.69 4.65
54 51.38 5.07 46.04 4.48 45.90 4.47
55 50.57 5.11 46.31 4.62 44.29 4.38
56 54.26 5.25 49.38 4.70 47.86 4.53
57 47.97 4.77 45.32 4.47 43.80 4.30
58 44.25 4.05 43.29 3.94 42.42 3.84
59 48.34 5.19 45.94 4.89 42.92 4.51
60 47.00 4.38 43.80 4.04 43.75 4.03
61 51.24 4.98 47.12 4.51 46.19 4.41
62 46.29 4.62 43.70 4.32 43.52 4.30
63 48.50 4.68 47.17 4.53 45.95 4.40
64 47.73 4.56 47.13 4.49 45.22 4.29
65 52.74 5.24 51.06 5.05 47.40 4.65
66 53.31 5.22 49.04 4.74 48.07 4.63
67 50.52 5.25 43.68 4.45 42.14 4.27
68 51.30 5.24 48.09 4.88 45.87 4.63
69 47.35 4.75 45.74 4.58 44.14 4.40
70 40.10 4.00 39.84 3.97 39.63 3.95
71 47.10 5.15 42.94 4.65 42.22 4.56
72 46.51 4.71 41.67 4.14 40.56 4.01
73 42.30 4.13 42.00 4.09 41.65 4.05
74 46.76 4.65 42.97 4.23 42.31 4.15
75 52.32 5.55 50.59 5.35 49.94 5.28
76 47.72 4.93 46.21 4.76 44.06 4.52
77 45.91 4.77 45.20 4.68 42.52 4.37
78 47.32 4.72 44.63 4.42 43.90 4.35
79 46.20 5.02 39.74 4.23 39.37 4.19
80 45.10 4.91 43.44 4.72 42.24 4.58
81 55.41 5.81 48.63 5.03 44.71 4.58
82 40.42 4.08 39.89 4.02 39.47 3.97
83 40.89 3.90 40.76 3.89 39.82 3.78
84 43.64 4.58 42.85 4.49 42.48 4.44
85 44.38 4.73 39.98 4.22 39.30 4.14
86 52.97 5.72 47.14 5.06 44.91 4.81
87 50.63 5.48 46.34 4.97 45.56 4.87
88 42.66 4.18 41.84 4.10 41.09 4.02
89 41.13 4.32 40.64 4.27 37.94 3.96
90 43.34 4.61 39.64 4.17 38.11 3.99
91 39.17 3.95 37.45 3.76 36.84 3.69
92 43.87 4.47 42.59 4.33 40.48 4.09
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = 66.1168
Number of sets stored before final selection = 92
Number of solutions stored before final selection = 1650
Number of sets stored (deleted) after final selection = 30 (62)
Number of solutions stored (deleted) after final selection = 113 (1537)
Percent used for purge = 75%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 24 24 -
2 13 9 -
3 14 3 -
4 29 15 -
5 5 5 -
6 14 7 -
7 20 3 -
8 34 4 -
9 13 4 -
10 14 5 -
11 16 2 -
12 20 6 -
13 11 2 -
14 7 1 -
15 21 1 -
16 22 0 *
17 13 3 -
18 25 0 *
19 30 0 *
20 13 2 -
21 21 2 -
22 45 0 *
23 11 2 -
24 18 0 *
25 18 0 *
26 29 0 *
27 4 1 -
28 35 0 *
29 25 0 *
30 24 0 *
31 10 1 -
32 28 0 *
33 30 0 *
34 9 0 *
35 14 0 *
36 4 0 *
37 6 2 -
38 21 0 *
39 13 0 *
40 26 0 *
41 26 0 *
42 23 0 *
43 28 0 *
44 25 0 *
45 18 0 *
46 39 0 *
47 15 1 -
48 27 0 *
49 29 0 *
50 26 0 *
51 19 0 *
52 11 0 *
53 10 2 -
54 11 0 *
55 7 0 *
56 13 1 -
57 21 0 *
58 39 0 *
59 6 0 *
60 18 0 *
61 15 0 *
62 14 0 *
63 20 0 *
64 13 0 *
65 7 1 -
66 10 1 -
67 7 0 *
68 5 0 *
69 22 0 *
70 18 0 *
71 14 0 *
72 12 0 *
73 26 0 *
74 16 0 *
75 10 1 -
76 14 0 *
77 10 0 *
78 8 0 *
79 11 0 *
80 12 0 *
81 4 1 -
82 22 0 *
83 37 0 *
84 22 0 *
85 18 0 *
86 6 1 -
87 9 0 *
88 23 0 *
89 17 0 *
90 19 0 *
91 26 0 *
92 23 0 *
ALL 1650 113
$TABLE : Rotation Function Component #3 (autoMR) :
$GRAPHS
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 66.12 5.63
2 62.91 5.25
3 62.71 5.23
4 62.16 4.65
5 60.09 4.41
6 60.05 4.41
7 59.81 4.70
8 59.59 4.36
9 58.52 5.49
10 58.39 4.11
11 57.79 4.47
12 57.33 4.10
13 57.21 4.24
14 57.03 4.06
15 56.86 4.20
16 56.86 4.05
17 56.71 4.34
18 56.59 4.92
19 56.46 4.15
20 56.42 4.00
21 56.41 3.99
22 56.34 5.58
23 56.32 5.52
24 56.29 3.98
25 56.27 3.88
26 56.07 5.07
27 55.93 4.09
28 55.85 3.93
29 55.81 3.83
30 55.78 4.08
31 55.77 4.73
32 55.76 3.92
33 55.67 3.91
34 55.60 3.90
35 55.51 3.80
36 55.41 5.81
37 55.38 4.86
38 55.38 4.03
39 55.36 4.22
40 55.34 3.78
41 55.32 4.36
42 55.23 3.86
43 55.04 4.55
44 54.90 3.82
45 54.69 4.64
46 54.69 4.78
47 54.68 4.29
48 54.51 3.93
49 54.50 3.70
50 54.48 3.78
51 54.42 3.77
52 54.39 5.00
53 54.39 5.00
54 54.37 4.75
55 54.34 3.91
56 54.28 4.76
57 54.26 5.25
58 54.24 4.04
59 54.14 4.55
60 53.98 4.55
61 53.94 4.55
62 53.93 4.06
63 53.89 4.20
64 53.87 5.05
65 53.82 4.59
66 53.77 4.68
67 53.66 3.68
68 53.57 4.49
69 53.56 4.38
70 53.53 5.21
71 53.52 3.81
72 53.51 4.02
73 53.51 3.67
74 53.50 3.66
75 53.46 3.59
76 53.36 4.46
77 53.36 4.94
78 53.34 4.46
79 53.34 4.53
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877 41.34 4.06
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881 41.31 4.09
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885 41.28 3.32
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889 41.27 3.85
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893 41.24 4.29
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903 41.18 3.30
904 41.17 3.30
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906 41.16 3.73
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911 41.12 3.87
912 41.12 3.30
913 41.12 3.99
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915 41.11 3.53
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920 41.09 3.94
921 41.09 4.02
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924 41.06 3.69
925 41.06 3.99
926 41.06 3.52
927 41.04 3.86
928 41.04 3.69
929 41.03 3.77
930 41.02 4.09
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933 41.01 3.79
934 41.01 3.91
935 41.00 4.02
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940 40.97 4.14
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942 40.96 3.85
943 40.95 3.72
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945 40.93 3.28
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947 40.92 3.81
948 40.91 3.97
949 40.89 3.90
950 40.88 4.13
951 40.88 3.67
952 40.87 3.67
953 40.87 3.67
954 40.82 3.72
955 40.81 3.93
956 40.81 3.49
957 40.80 3.51
958 40.79 3.98
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960 40.77 3.98
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962 40.76 3.89
963 40.75 3.69
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965 40.74 3.25
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967 40.73 3.74
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969 40.68 3.81
970 40.68 3.91
971 40.66 3.81
972 40.65 3.78
973 40.64 3.24
974 40.64 4.10
975 40.64 3.49
976 40.64 4.27
977 40.62 3.57
978 40.61 3.67
979 40.59 3.97
980 40.58 3.75
981 40.56 3.93
982 40.56 4.01
983 40.56 3.48
984 40.55 4.36
985 40.54 3.80
986 40.53 3.75
987 40.52 3.55
988 40.51 3.66
989 40.50 3.78
990 40.49 3.58
991 40.49 3.55
992 40.49 3.96
993 40.48 4.09
994 40.45 3.62
995 40.45 3.62
996 40.45 3.70
997 40.45 3.75
998 40.43 3.55
999 40.42 4.03
1000 40.42 4.08
1001 40.41 3.51
1002 40.41 3.91
1003 40.40 3.71
1004 40.39 4.34
1005 40.39 3.65
1006 40.38 3.21
1007 40.37 3.83
1008 40.36 4.19
1009 40.36 4.07
1010 40.35 3.51
1011 40.35 3.54
1012 40.31 4.15
1013 40.30 4.24
1014 40.29 3.94
1015 40.29 3.50
1016 40.28 3.66
1017 40.25 3.76
1018 40.23 3.93
1019 40.20 4.09
1020 40.20 4.32
1021 40.19 3.72
1022 40.18 3.52
1023 40.17 3.62
1024 40.14 3.18
1025 40.14 3.68
1026 40.14 4.05
1027 40.13 3.83
1028 40.13 3.18
1029 40.12 3.52
1030 40.11 3.43
1031 40.10 3.62
1032 40.10 4.00
1033 40.08 4.04
1034 40.08 3.61
1035 40.07 3.51
1036 40.06 3.74
1037 40.04 3.66
1038 40.03 3.70
1039 39.98 4.22
1040 39.98 3.63
1041 39.98 3.50
1042 39.98 3.60
1043 39.98 3.52
1044 39.97 3.50
1045 39.95 3.46
1046 39.92 3.58
1047 39.89 4.02
1048 39.87 3.65
1049 39.86 3.63
1050 39.86 3.59
1051 39.86 3.92
1052 39.85 3.48
1053 39.84 3.97
1054 39.84 3.58
1055 39.82 3.47
1056 39.82 3.78
1057 39.81 3.71
1058 39.81 4.19
1059 39.81 3.45
1060 39.80 3.48
1061 39.78 4.09
1062 39.77 3.81
1063 39.76 3.64
1064 39.75 3.47
1065 39.74 4.11
1066 39.74 4.23
1067 39.73 3.71
1068 39.72 3.54
1069 39.71 3.56
1070 39.70 3.54
1071 39.70 3.75
1072 39.69 4.26
1073 39.69 3.38
1074 39.68 3.47
1075 39.68 3.13
1076 39.67 3.86
1077 39.67 3.86
1078 39.66 3.86
1079 39.66 3.12
1080 39.65 4.25
1081 39.64 4.17
1082 39.63 3.95
1083 39.63 3.62
1084 39.62 3.59
1085 39.61 3.42
1086 39.59 4.06
1087 39.58 3.68
1088 39.56 3.89
1089 39.55 3.42
1090 39.54 4.24
1091 39.53 3.45
1092 39.53 3.69
1093 39.52 3.45
1094 39.51 4.05
1095 39.51 3.67
1096 39.50 4.02
1097 39.48 3.10
1098 39.47 3.97
1099 39.47 3.35
1100 39.47 3.54
1101 39.46 3.80
1102 39.46 3.86
1103 39.44 3.84
1104 39.44 3.67
1105 39.44 3.67
1106 39.43 3.51
1107 39.43 3.92
1108 39.41 3.54
1109 39.38 3.34
1110 39.38 3.58
1111 39.37 3.99
1112 39.37 4.19
1113 39.36 3.66
1114 39.35 3.82
1115 39.35 3.96
1116 39.34 3.66
1117 39.32 3.73
1118 39.32 3.43
1119 39.31 3.59
1120 39.30 4.14
1121 39.30 3.43
1122 39.30 3.82
1123 39.29 3.08
1124 39.28 3.42
1125 39.28 3.79
1126 39.25 3.51
1127 39.23 3.51
1128 39.20 3.64
1129 39.19 3.77
1130 39.18 3.64
1131 39.17 3.95
1132 39.16 3.84
1133 39.16 3.57
1134 39.15 3.42
1135 39.14 3.39
1136 39.14 3.06
1137 39.14 3.06
1138 39.13 3.06
1139 39.12 3.56
1140 39.12 4.06
1141 39.11 3.49
1142 39.09 3.93
1143 39.09 3.73
1144 39.09 3.62
1145 39.08 3.88
1146 39.07 3.83
1147 39.06 3.80
1148 39.06 3.31
1149 39.05 3.62
1150 39.04 3.05
1151 39.02 3.55
1152 38.98 3.52
1153 38.97 4.17
1154 38.96 3.30
1155 38.96 3.54
1156 38.95 4.10
1157 38.95 3.79
1158 38.94 3.91
1159 38.94 3.61
1160 38.94 3.95
1161 38.93 3.29
1162 38.93 3.57
1163 38.90 3.73
1164 38.90 3.54
1165 38.88 3.78
1166 38.87 3.91
1167 38.87 3.73
1168 38.86 4.03
1169 38.86 3.60
1170 38.86 3.90
1171 38.84 4.09
1172 38.84 3.53
1173 38.83 3.60
1174 38.83 3.37
1175 38.82 3.35
1176 38.82 3.02
1177 38.82 4.02
1178 38.81 3.28
1179 38.80 3.44
1180 38.80 3.67
1181 38.79 3.02
1182 38.79 4.17
1183 38.79 3.02
1184 38.78 3.76
1185 38.76 3.82
1186 38.76 3.79
1187 38.75 4.07
1188 38.74 3.55
1189 38.73 3.72
1190 38.73 3.43
1191 38.70 3.58
1192 38.70 3.95
1193 38.70 3.71
1194 38.68 3.88
1195 38.68 3.49
1196 38.68 3.60
1197 38.67 3.49
1198 38.66 3.51
1199 38.63 3.35
1200 38.61 3.57
1201 38.60 3.94
1202 38.58 3.91
1203 38.57 3.53
1204 38.57 3.44
1205 38.56 3.96
1206 38.56 3.82
1207 38.53 3.49
1208 38.52 3.33
1209 38.51 3.70
1210 38.46 3.56
1211 38.45 3.47
1212 38.43 3.48
1213 38.42 3.69
1214 38.42 3.97
1215 38.42 4.13
1216 38.42 3.75
1217 38.41 3.46
1218 38.41 3.68
1219 38.37 3.23
1220 38.37 3.51
1221 38.37 3.47
1222 38.35 3.72
1223 38.35 3.47
1224 38.34 3.97
1225 38.34 4.06
1226 38.34 3.22
1227 38.34 3.47
1228 38.33 3.50
1229 38.33 3.71
1230 38.32 3.40
1231 38.32 3.39
1232 38.30 3.45
1233 38.29 3.87
1234 38.29 3.67
1235 38.27 3.41
1236 38.26 3.38
1237 38.26 3.50
1238 38.25 3.40
1239 38.25 3.46
1240 38.24 4.05
1241 38.24 3.67
1242 38.24 3.40
1243 38.22 3.69
1244 38.19 3.39
1245 38.19 3.60
1246 38.18 3.78
1247 38.18 3.45
1248 38.17 3.82
1249 38.17 3.20
1250 38.16 3.38
1251 38.15 3.38
1252 38.15 3.43
1253 38.14 3.88
1254 38.14 3.71
1255 38.13 3.51
1256 38.13 3.45
1257 38.12 3.69
1258 38.11 3.99
1259 38.11 3.54
1260 38.11 3.77
1261 38.11 3.43
1262 38.09 3.19
1263 38.09 4.09
1264 38.09 3.54
1265 38.08 3.38
1266 38.08 3.67
1267 38.08 4.09
1268 38.06 3.36
1269 38.06 3.44
1270 38.06 3.36
1271 38.05 3.93
1272 38.05 3.28
1273 38.04 3.71
1274 38.03 3.74
1275 38.03 3.35
1276 38.02 3.28
1277 38.01 3.70
1278 38.00 4.05
1279 38.00 3.68
1280 37.99 3.63
1281 37.99 3.99
1282 37.97 3.66
1283 37.96 3.63
1284 37.94 3.41
1285 37.94 3.96
1286 37.93 3.67
1287 37.92 3.36
1288 37.92 3.67
1289 37.91 3.17
1290 37.90 3.63
1291 37.89 3.65
1292 37.89 3.67
1293 37.88 3.69
1294 37.85 3.66
1295 37.85 3.40
1296 37.85 3.36
1297 37.83 3.41
1298 37.82 3.25
1299 37.82 3.96
1300 37.81 3.25
1301 37.80 3.39
1302 37.80 3.40
1303 37.79 3.56
1304 37.78 3.39
1305 37.77 3.99
1306 37.77 3.47
1307 37.75 3.68
1308 37.75 3.63
1309 37.74 3.38
1310 37.74 3.60
1311 37.73 3.63
1312 37.71 4.02
1313 37.70 3.32
1314 37.69 3.80
1315 37.69 3.77
1316 37.68 3.70
1317 37.67 3.14
1318 37.67 3.95
1319 37.66 3.80
1320 37.65 3.23
1321 37.63 3.59
1322 37.63 3.66
1323 37.62 3.25
1324 37.62 3.66
1325 37.59 3.64
1326 37.59 3.94
1327 37.58 3.30
1328 37.57 3.39
1329 37.56 3.30
1330 37.54 3.65
1331 37.54 4.03
1332 37.53 3.13
1333 37.51 3.22
1334 37.49 3.75
1335 37.49 3.36
1336 37.49 3.78
1337 37.49 3.31
1338 37.48 3.78
1339 37.47 3.31
1340 37.47 3.92
1341 37.45 3.76
1342 37.41 3.62
1343 37.41 3.61
1344 37.41 3.37
1345 37.41 3.43
1346 37.40 3.56
1347 37.39 3.67
1348 37.37 3.56
1349 37.37 3.63
1350 37.37 3.11
1351 37.36 3.61
1352 37.35 3.28
1353 37.34 3.34
1354 37.33 3.73
1355 37.30 3.33
1356 37.30 3.38
1357 37.29 3.33
1358 37.29 3.41
1359 37.29 3.60
1360 37.26 3.59
1361 37.26 3.62
1362 37.26 3.50
1363 37.25 3.35
1364 37.22 3.41
1365 37.21 3.54
1366 37.20 3.54
1367 37.18 3.34
1368 37.18 3.96
1369 37.18 3.64
1370 37.16 3.60
1371 37.16 3.58
1372 37.14 3.44
1373 37.11 3.53
1374 37.11 3.87
1375 37.10 3.31
1376 37.10 3.53
1377 37.09 3.74
1378 37.09 3.87
1379 37.08 3.48
1380 37.07 3.73
1381 37.06 3.60
1382 37.02 3.60
1383 37.01 3.24
1384 37.01 3.51
1385 36.98 3.38
1386 36.96 3.69
1387 36.93 3.68
1388 36.91 3.56
1389 36.89 3.37
1390 36.88 3.29
1391 36.88 3.23
1392 36.88 3.71
1393 36.86 3.55
1394 36.86 3.58
1395 36.85 3.33
1396 36.84 3.55
1397 36.84 3.69
1398 36.83 3.28
1399 36.82 3.22
1400 36.81 3.28
1401 36.80 3.91
1402 36.79 3.32
1403 36.78 3.54
1404 36.77 3.49
1405 36.77 3.60
1406 36.77 3.29
1407 36.73 3.78
1408 36.72 3.64
1409 36.72 3.26
1410 36.72 3.15
1411 36.71 3.78
1412 36.70 3.31
1413 36.68 3.86
1414 36.67 3.64
1415 36.67 3.44
1416 36.67 3.44
1417 36.66 3.83
1418 36.66 3.67
1419 36.63 3.52
1420 36.62 3.30
1421 36.61 3.60
1422 36.60 3.52
1423 36.60 3.52
1424 36.59 3.69
1425 36.56 3.33
1426 36.56 3.29
1427 36.54 3.27
1428 36.54 3.57
1429 36.54 3.81
1430 36.53 3.27
1431 36.52 3.68
1432 36.51 3.29
1433 36.47 3.26
1434 36.47 3.51
1435 36.47 3.67
1436 36.46 3.84
1437 36.46 3.50
1438 36.45 3.65
1439 36.44 3.56
1440 36.44 3.65
1441 36.43 3.83
1442 36.42 3.80
1443 36.42 3.63
1444 36.40 3.17
1445 36.39 3.50
1446 36.38 3.83
1447 36.37 3.25
1448 36.37 3.22
1449 36.35 3.44
1450 36.32 3.65
1451 36.30 3.24
1452 36.26 3.64
1453 36.25 3.79
1454 36.20 3.29
1455 36.20 3.39
1456 36.18 3.20
1457 36.18 3.71
1458 36.17 3.48
1459 36.16 3.71
1460 36.15 3.22
1461 36.13 3.63
1462 36.11 3.14
1463 36.10 3.37
1464 36.08 3.37
1465 36.07 3.70
1466 36.06 3.86
1467 35.99 3.78
1468 35.99 3.53
1469 35.98 3.21
1470 35.97 3.13
1471 35.96 3.61
1472 35.95 3.22
1473 35.93 3.55
1474 35.92 3.61
1475 35.91 3.39
1476 35.89 3.12
1477 35.89 3.22
1478 35.88 3.19
1479 35.84 3.73
1480 35.84 3.68
1481 35.83 3.48
1482 35.82 3.21
1483 35.82 3.11
1484 35.81 3.19
1485 35.78 3.55
1486 35.77 3.24
1487 35.77 3.72
1488 35.76 3.53
1489 35.75 3.15
1490 35.74 3.33
1491 35.72 3.50
1492 35.71 3.17
1493 35.70 3.56
1494 35.68 3.42
1495 35.68 3.81
1496 35.66 3.72
1497 35.66 3.42
1498 35.66 3.17
1499 35.64 3.42
1500 35.60 3.70
1501 35.58 3.35
1502 35.56 3.32
1503 35.54 3.53
1504 35.53 3.44
1505 35.53 3.40
1506 35.50 3.17
1507 35.50 3.34
1508 35.48 3.47
1509 35.40 3.16
1510 35.39 3.53
1511 35.38 3.78
1512 35.35 3.29
1513 35.32 3.66
1514 35.31 3.61
1515 35.29 3.53
1516 35.28 3.28
1517 35.28 3.32
1518 35.24 3.31
1519 35.23 3.30
1520 35.22 3.41
1521 35.16 3.11
1522 35.16 3.11
1523 35.15 3.13
1524 35.13 3.27
1525 35.13 3.11
1526 35.12 3.30
1527 35.09 3.26
1528 35.09 3.63
1529 35.08 3.45
1530 35.07 3.44
1531 35.05 3.65
1532 35.00 3.25
1533 35.00 3.64
1534 34.99 3.09
1535 34.98 3.62
1536 34.95 3.09
1537 34.94 3.09
1538 34.94 3.62
1539 34.94 3.25
1540 34.93 3.46
1541 34.89 3.48
1542 34.88 3.72
1543 34.86 3.47
1544 34.85 3.27
1545 34.85 3.37
1546 34.79 3.60
1547 34.79 3.23
1548 34.75 3.44
1549 34.75 3.07
1550 34.72 3.36
1551 34.66 3.54
1552 34.62 3.60
1553 34.62 3.44
1554 34.59 3.35
1555 34.59 3.05
1556 34.58 3.39
1557 34.56 3.37
1558 34.52 3.23
1559 34.48 3.52
1560 34.46 3.36
1561 34.46 3.43
1562 34.45 3.56
1563 34.43 3.56
1564 34.43 3.21
1565 34.41 3.56
1566 34.40 3.36
1567 34.35 3.56
1568 34.29 3.39
1569 34.25 3.55
1570 34.24 3.54
1571 34.24 3.19
1572 34.21 3.34
1573 34.20 3.17
1574 34.19 3.16
1575 34.19 3.53
1576 34.16 3.37
1577 34.07 3.47
1578 34.07 3.36
1579 34.06 3.15
1580 34.04 3.31
1581 34.01 3.30
1582 34.00 3.51
1583 33.98 3.28
1584 33.98 3.14
1585 33.98 3.14
1586 33.97 3.16
1587 33.96 3.36
1588 33.90 3.45
1589 33.89 3.35
1590 33.88 3.16
1591 33.83 3.36
1592 33.81 3.49
1593 33.76 3.35
1594 33.76 3.35
1595 33.68 3.34
1596 33.67 3.33
1597 33.67 3.11
1598 33.66 3.32
1599 33.64 3.27
1600 33.63 3.10
1601 33.63 3.46
1602 33.62 3.33
1603 33.62 3.10
1604 33.59 3.33
1605 33.57 3.46
1606 33.55 3.33
1607 33.50 3.32
1608 33.47 3.30
1609 33.46 3.25
1610 33.45 3.30
1611 33.44 3.11
1612 33.43 3.10
1613 33.40 3.10
1614 33.40 3.10
1615 33.36 3.29
1616 33.35 3.30
1617 33.33 3.07
1618 33.30 3.07
1619 33.30 3.30
1620 33.29 3.23
1621 33.27 3.43
1622 33.24 3.27
1623 33.14 3.28
1624 33.12 3.26
1625 33.11 3.06
1626 33.06 3.20
1627 33.00 3.18
1628 32.97 3.39
1629 32.90 3.18
1630 32.89 3.38
1631 32.85 3.17
1632 32.83 3.38
1633 32.63 3.14
1634 32.55 3.34
1635 32.51 3.34
1636 32.50 3.21
1637 32.49 2.98
1638 32.44 2.97
1639 32.41 3.13
1640 32.39 3.12
1641 32.35 3.19
1642 32.20 2.95
1643 32.19 3.17
1644 32.17 3.30
1645 32.14 3.10
1646 32.11 2.94
1647 32.09 3.09
1648 31.93 3.27
1649 31.10 3.05
1650 30.50 2.99
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 1 hrs 17 mins 56.82 secs ( 4676.82 secs)
Finished: Sun Aug 25 22:03:20 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): 1.55 25.69 (5510)
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 (5510)
- half number of centrics (0/2)
= -5510
With correction for SigF,
Wilson log(likelihood) = -5479.42
----------
ENSEMBLING
----------
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (30 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 7.19 1 0.916 +0.000/+0.000 (0.916/0.916)
2 0.916 (0.916/0.916)
3 0.916 (0.916/0.916)
4 0.916 (0.916/0.916)
5 0.916 (0.916/0.916)
6 0.916 (0.916/0.916)
7 0.916 (0.916/0.916)
8 0.916 (0.916/0.916)
9 0.916 (0.916/0.916)
10 0.916 (0.916/0.916)
11 0.916 (0.916/0.916)
12 0.916 (0.916/0.916)
13 0.916 (0.916/0.916)
14 0.916 (0.916/0.916)
15 0.916 (0.916/0.916)
16 0.916 (0.916/0.916)
17 0.916 (0.916/0.916)
18 0.916 (0.916/0.916)
19 0.916 (0.916/0.916)
20 0.916 (0.916/0.916)
21 0.916 (0.916/0.916)
22 0.916 (0.916/0.916)
23 0.916 (0.916/0.916)
24 0.916 (0.916/0.916)
25 0.916 (0.916/0.916)
26 0.916 (0.916/0.916)
27 0.916 (0.916/0.916)
28 0.916 (0.916/0.916)
29 0.916 (0.916/0.916)
30 0.916 (0.916/0.916)
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.39 Angstroms
-----------------------------
TRANSLATION FUNCTION #1 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Set #1: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
This TF set has 24 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 320.5 43.2 316.2 autoMR
2 310.5 40.9 324.2 autoMR
3 313.0 47.9 323.5 autoMR
4 117.8 109.8 11.8 autoMR
5 223.6 29.8 218.5 autoMR
6 49.3 132.9 149.8 autoMR
7 227.5 51.4 214.5 autoMR
8 215.6 52.0 215.8 autoMR
9 32.7 42.3 226.2 autoMR
10 114.1 102.5 13.1 autoMR
11 128.4 124.8 24.8 autoMR
12 123.6 129.8 29.3 autoMR
13 236.4 53.8 204.4 autoMR
14 118.4 118.0 8.3 autoMR
15 212.8 39.0 220.0 autoMR
16 118.9 120.9 17.7 autoMR
17 224.5 43.4 213.3 autoMR
18 236.0 49.2 210.1 autoMR
19 112.0 114.8 16.0 autoMR
20 330.5 44.4 307.9 autoMR
21 32.3 50.6 227.5 autoMR
22 232.5 134.3 153.4 autoMR
23 211.2 55.7 223.1 autoMR
24 132.9 42.4 319.5 autoMR
SET #1 of 30 TRIAL #1 of 24
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.342
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7813 (18.53)
Highest Score (Z-score): 87.8231 (4.16)
Lowest Score (Z-score): -63.009 (-3.98)
Finding symmetry equivalents...
Done
632 unique interpolated peaks in FTF
Storing points...
Done
632 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.178 0.690 0.116 89.0503 4.22
2 0.175 0.687 0.116 88.4180 4.19
3 0.581 0.835 0.882 87.2600 4.13
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.050332
2 88.417950
3 87.259966
4 82.793105
5 81.924797
6 80.563674
7 77.001615
8 76.985712
9 76.751224
10 76.707237
11 76.549060
12 76.223104
13 75.663391
14 75.508132
15 75.413813
16 75.384162
17 74.731703
18 74.271258
19 73.901768
20 72.556077
21 72.505444
22 72.460043
23 72.447011
24 72.420147
25 72.070340
26 71.997319
27 71.979307
28 70.747734
29 70.351288
30 70.327621
31 70.312592
32 70.253996
33 70.159114
34 70.143812
35 70.105298
36 69.585766
37 69.367497
38 68.977888
39 68.358358
40 68.324841
41 68.262483
42 68.166367
43 68.159841
44 68.137479
45 67.758110
46 67.730769
47 67.589289
48 66.486478
49 66.430641
50 65.103361
51 64.610161
52 64.568921
53 64.546612
54 64.182972
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #1 of 24
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #1 of 24
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.178 0.690 0.116 +1.96 4.22 0 2 89.05/ 89.05
2 31 0.798 0.632 0.426 +0.99 3.21 12 1 70.31/ 70.31
3 9 0.100 0.002 0.087 +0.85 3.56 8 2 76.75/ 76.99
#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 $$
1 1.963055 2
2 0.986180 1
3 0.845063 2
$$
SET #1 of 30 TRIAL #2 of 24
---------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.857
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.09843 (18.43)
Highest Score (Z-score): 78.4162 (3.76)
Lowest Score (Z-score): -65.3208 (-4.04)
Finding symmetry equivalents...
Done
675 unique interpolated peaks in FTF
Storing points...
Done
675 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.178 0.023 0.472 78.7279 3.78
2 0.180 0.022 0.475 78.5900 3.77
3 0.962 0.540 0.510 78.3534 3.76
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.727917
2 78.589951
3 78.353445
4 78.055920
5 77.340504
6 76.602089
7 76.477202
8 76.300533
9 75.810743
10 75.172224
11 74.935264
12 74.175158
13 74.141668
14 73.779751
15 72.839221
16 72.601895
17 72.570587
18 71.515764
19 71.476441
20 71.476064
21 71.097867
22 70.938980
23 70.887524
24 70.770387
25 70.747937
26 70.199448
27 69.245888
28 69.170918
29 69.054588
30 68.764062
31 68.654442
32 68.587645
33 68.215010
34 67.567528
35 67.331108
36 67.259596
37 66.863624
38 66.545198
39 65.920609
40 65.660393
41 64.470451
42 64.172534
43 64.121821
44 63.399434
45 63.323961
46 63.169652
47 62.541296
48 62.125891
49 62.094048
50 62.007209
51 61.662506
52 61.619483
53 61.553550
54 61.076998
55 60.924786
56 60.601368
57 60.128852
58 60.057423
59 60.033646
60 59.698643
61 59.641871
62 59.427806
63 59.324709
64 59.280113
65 58.308282
66 58.291107
67 58.224729
68 58.143970
69 58.067465
70 58.000842
71 57.913728
72 57.862478
73 57.840020
74 57.807690
75 57.802888
76 57.764392
77 57.728023
78 57.425461
79 57.218607
80 56.985236
81 56.872494
82 56.831616
83 56.774494
84 56.696852
85 56.623958
86 56.432522
87 56.405970
88 56.304864
89 56.292969
90 56.289059
91 56.199643
92 56.115973
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #2 of 24
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #2 of 24
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.962 0.540 0.510 -2.77 3.76 0 2 78.35/ 78.35
2 13 0.335 0.339 0.686 -3.97 3.53 12 2 74.14/ 74.18
3 1 0.178 0.023 0.472 -4.19 3.78 9 2 78.73/ 78.73
#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 $$
1 -2.765496 2
2 -3.968920 2
3 -4.186050 2
$$
SET #1 of 30 TRIAL #3 of 24
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.933
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8153 (18.13)
Highest Score (Z-score): 89.6172 (4.24)
Lowest Score (Z-score): -63.4731 (-4.21)
Finding symmetry equivalents...
Done
643 unique interpolated peaks in FTF
Storing points...
Done
643 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.173 0.685 0.106 90.4957 4.28
2 0.174 0.686 0.106 90.4469 4.28
3 0.428 0.027 0.493 80.6861 3.74
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 90.495666
2 90.446894
3 80.686078
4 80.683404
5 79.832980
6 79.497642
7 79.480283
8 78.601681
9 78.551563
10 78.139461
11 77.830719
12 76.586816
13 75.623948
14 73.926647
15 73.310417
16 73.229969
17 72.998855
18 72.194750
19 71.836389
20 71.743691
21 71.536808
22 71.211831
23 70.062988
24 69.074631
25 69.003991
26 68.900170
27 68.750737
28 68.536190
29 68.450236
30 68.378004
31 68.308974
32 67.041327
33 67.023803
34 66.833170
35 66.785269
36 66.075592
37 65.964135
38 65.657615
39 65.603998
40 65.391185
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #3 of 24
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #3 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 14 0.025 0.014 0.516 +2.07 3.37 0 1 73.93/ 73.93
2 2 0.174 0.686 0.106 +1.19 4.28 13 2 90.45/ 90.50
3 17 0.149 0.060 0.392 +1.13 3.32 4 2 73.00/ 73.23
#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 $$
1 2.067014 1
2 1.194825 2
3 1.128314 2
$$
SET #1 of 30 TRIAL #4 of 24
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.022
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.387 (17.56)
Highest Score (Z-score): 111.859 (5.72)
Lowest Score (Z-score): -62.2138 (-4.19)
Finding symmetry equivalents...
Done
683 unique interpolated peaks in FTF
Storing points...
Done
683 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.865 0.530 0.495 113.233 5.80
2 0.082 0.537 0.510 82.767 4.06
3 0.085 0.539 0.511 82.708 4.06
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 113.232534
2 82.767013
3 82.707928
4 81.059672
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #4 of 24
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #4 of 24
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.865 0.530 0.495 +27.10 5.80 0 1 113.23/113.23
2 4 0.987 0.950 0.617 +5.58 3.97 8 1 81.06/ 81.06
3 3 0.085 0.539 0.511 +1.78 4.06 4 2 82.71/ 82.77
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.102253 1
2 5.577837 1
3 1.778110 2
$$
SET #1 of 30 TRIAL #5 of 24
---------------------------
Search Euler = 223.6 29.8 218.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.696
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.86784 (17.74)
Highest Score (Z-score): 77.6207 (3.88)
Lowest Score (Z-score): -63.0713 (-4.06)
Finding symmetry equivalents...
Done
680 unique interpolated peaks in FTF
Storing points...
Done
680 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.949 0.714 0.119 78.1466 3.91
2 0.948 0.714 0.118 77.6752 3.88
3 0.387 0.593 0.910 74.9509 3.73
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.146635
2 77.675231
3 74.950897
4 69.392447
5 69.350164
6 68.635385
7 68.578587
8 68.343545
9 68.313017
10 68.213707
11 68.169519
12 68.024650
13 67.705257
14 67.590718
15 66.557825
16 66.385073
17 65.761136
18 65.642405
19 65.633327
20 65.348897
21 65.129760
22 64.820432
23 64.205665
24 64.046204
25 63.976304
26 63.791337
27 63.754114
28 63.209778
29 63.008357
30 62.905352
31 62.814913
32 62.677030
33 62.427872
34 62.426744
35 62.286811
36 61.961769
37 61.775433
38 61.625144
39 61.290779
40 61.084854
41 61.037025
42 61.032283
43 60.646398
44 60.405612
45 60.401531
46 60.311352
47 60.044318
48 59.373384
49 58.980136
50 58.949460
51 58.882544
52 58.848260
53 58.792956
54 58.712899
55 58.582127
56 57.948586
57 57.880249
58 57.783729
59 57.428393
60 57.410629
61 57.239110
62 57.181270
63 57.104084
64 56.828439
65 56.213560
66 56.159494
67 55.970861
68 55.966921
69 55.944378
70 55.937718
71 55.911980
72 55.905902
73 55.899763
74 55.897775
75 55.666523
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #5 of 24
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #5 of 24
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 19 0.378 0.044 0.014 -7.66 3.20 0 5 65.63/ 65.76
2 6 0.895 0.073 0.378 -13.20 3.37 14 1 68.64/ 68.64
3 35 0.879 0.382 0.419 -13.40 3.01 12 3 62.29/ 62.91
#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 $$
1 -7.657155 5
2 -13.201077 1
3 -13.395100 3
$$
SET #1 of 30 TRIAL #6 of 24
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 187.2
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.41979 (18.09)
Highest Score (Z-score): 80.1278 (4.07)
Lowest Score (Z-score): -78.222 (-4.68)
Finding symmetry equivalents...
Done
614 unique interpolated peaks in FTF
Storing points...
Done
614 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.535 0.520 81.5602 4.15
2 0.722 0.024 0.003 81.4149 4.15
3 0.719 0.020 0.002 81.3008 4.14
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.560202
2 81.414885
3 81.300760
4 81.243867
5 80.434825
6 78.261579
7 73.184813
8 72.233150
9 69.815749
10 69.582775
11 67.925977
12 67.835117
13 66.858251
14 65.313933
15 64.975402
16 64.884295
17 64.388006
18 64.373396
19 64.114650
20 63.784100
21 63.593489
22 63.268489
23 62.709871
24 61.340713
25 60.965786
26 60.744654
27 60.677796
28 60.671558
29 60.650347
30 60.335244
31 60.310389
32 60.305719
33 60.287024
34 60.250996
35 60.225770
36 60.006137
37 59.952490
38 59.672169
39 59.126990
40 59.092464
41 59.011955
42 58.629776
43 58.384999
44 57.871326
45 57.760104
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #6 of 24
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #6 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.437 0.535 0.520 +8.13 4.15 0 3 81.56/ 81.56
2 5 0.489 0.676 0.739 +3.38 4.09 6 1 80.43/ 80.43
3 3 0.719 0.020 0.002 -0.98 4.14 13 2 81.30/ 81.41
#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 $$
1 8.132396 3
2 3.384379 1
3 -0.981538 2
$$
SET #1 of 30 TRIAL #7 of 24
---------------------------
Search Euler = 227.5 51.4 214.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.964
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 1.50927 (18.09)
Highest Score (Z-score): 79.1431 (4.29)
Lowest Score (Z-score): -63.243 (-3.58)
Finding symmetry equivalents...
Done
677 unique interpolated peaks in FTF
Storing points...
Done
677 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.681 0.898 0.924 79.9674 4.34
2 0.683 0.899 0.925 79.4287 4.31
3 0.400 0.167 0.261 71.5789 3.87
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.967388
2 79.428708
3 71.578933
4 65.212304
5 64.913700
6 64.765764
7 64.614996
8 64.001433
9 63.929129
10 63.728364
11 63.677111
12 63.102593
13 59.910605
14 59.451951
15 59.367904
16 59.160167
17 59.088225
18 58.641495
19 57.409894
20 57.361220
21 57.031280
22 57.021779
23 56.763937
24 56.738967
25 56.674028
26 55.844858
27 55.725287
28 55.655350
29 55.239743
30 55.055810
31 54.724033
32 54.646408
33 54.642549
34 54.496464
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #7 of 24
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #7 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.400 0.167 0.261 -3.56 3.87 0 1 71.58/ 71.58
2 1 0.681 0.898 0.924 -4.66 4.34 13 2 79.97/ 79.97
3 5 0.316 0.898 0.318 -10.94 3.51 6 1 64.91/ 64.91
#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 $$
1 -3.560307 1
2 -4.659821 2
3 -10.937856 1
$$
SET #1 of 30 TRIAL #8 of 24
---------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.84753 (17.62)
Highest Score (Z-score): 70.8759 (3.58)
Lowest Score (Z-score): -67.0005 (-4.25)
Finding symmetry equivalents...
Done
720 unique interpolated peaks in FTF
Storing points...
Done
720 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.220 0.195 0.138 71.8661 3.63
2 0.217 0.192 0.137 71.5221 3.61
3 0.471 0.549 0.508 70.7847 3.57
#SITES = 126: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.866140
2 71.522051
3 70.784748
4 70.663936
5 70.648300
6 70.438181
7 70.244554
8 68.986665
9 68.749180
10 68.231299
11 67.676980
12 66.787164
13 66.702004
14 66.507549
15 66.442363
16 66.415795
17 66.219808
18 66.057975
19 65.414618
20 64.441794
21 64.069332
22 63.953241
23 63.888099
24 63.668698
25 63.631047
26 63.470170
27 63.357515
28 63.136533
29 63.014941
30 63.014288
31 62.828130
32 62.544813
33 62.376923
34 62.166366
35 61.756656
36 61.459349
37 61.104789
38 60.747217
39 60.430206
40 59.980887
41 59.954973
42 59.868148
43 59.251376
44 58.899794
45 58.728534
46 58.061537
47 58.026550
48 57.947260
49 57.914836
50 57.848053
51 57.835021
52 57.696310
53 57.660164
54 57.622891
55 57.575807
56 57.328116
57 57.113789
58 57.076223
59 57.060438
60 57.021376
61 56.671141
62 56.547364
63 56.438771
64 56.286365
65 56.267856
66 56.217131
67 56.135524
68 56.084285
69 55.982499
70 55.946197
71 55.900874
72 55.855865
73 55.663811
74 55.635290
75 55.536717
76 55.456687
77 55.429101
78 55.353943
79 55.331365
80 55.316664
81 55.229833
82 55.220306
83 55.115115
84 54.873023
85 54.659528
86 54.650927
87 54.644630
88 54.627538
89 54.584269
90 54.529983
91 54.508274
92 54.437989
93 54.428457
94 54.288011
95 54.075914
96 53.608607
97 53.543162
98 53.388143
99 52.947248
100 52.851699
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #8 of 24
0% 100%
|==| DONE
Top 126 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #8 of 24
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 4 0.475 0.552 0.508 -3.25 3.57 0 2 70.66/ 70.78
2 19 0.393 0.079 0.023 -4.55 3.27 14 3 65.41/ 67.68
3 1 0.220 0.195 0.138 -10.40 3.63 10 3 71.87/ 71.87
#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 $$
1 -3.245320 2
2 -4.550108 3
3 -10.399224 3
$$
SET #1 of 30 TRIAL #9 of 24
---------------------------
Search Euler = 32.7 42.3 226.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.188
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.28262 (17.27)
Highest Score (Z-score): 97.3204 (5.16)
Lowest Score (Z-score): -65.0813 (-4.25)
Finding symmetry equivalents...
Done
693 unique interpolated peaks in FTF
Storing points...
Done
693 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.834 0.484 0.988 98.6451 5.23
2 0.633 0.028 0.499 88.6281 4.65
3 0.631 0.026 0.498 88.0917 4.62
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 98.645119
2 88.628128
3 88.091667
4 84.569491
5 70.443871
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #9 of 24
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #9 of 24
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.834 0.484 0.988 +23.52 5.23 0 1 98.65/ 98.65
2 4 0.814 0.799 0.925 +12.98 4.42 7 1 84.57/ 84.57
3 2 0.633 0.028 0.499 +12.37 4.65 13 2 88.63/ 88.63
#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 $$
1 23.521151 1
2 12.976109 1
3 12.373653 2
$$
SET #1 of 30 TRIAL #10 of 24
----------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.03
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.7069 (17.55)
Highest Score (Z-score): 82.2199 (4.36)
Lowest Score (Z-score): -66.7565 (-4.13)
Finding symmetry equivalents...
Done
676 unique interpolated peaks in FTF
Storing points...
Done
676 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.809 0.187 0.853 83.9415 4.46
2 0.808 0.186 0.853 83.7541 4.45
3 0.870 0.534 0.499 81.6738 4.33
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 83.941495
2 83.754141
3 81.673833
4 81.617500
5 69.239658
6 66.403751
7 66.344244
8 66.106706
9 66.039752
10 66.021575
11 65.834691
12 65.834049
13 65.746677
14 65.684542
15 64.948728
16 64.919796
17 62.695883
18 62.683269
19 62.558744
20 62.359455
21 62.057374
22 62.043241
23 61.855476
24 61.765013
25 61.730792
26 61.493253
27 61.460432
28 61.454923
29 61.386073
30 61.065792
31 60.834935
32 60.372678
33 60.231426
34 60.174464
35 59.990620
36 59.863768
37 59.101736
38 59.007310
39 58.822449
40 58.773766
41 58.768253
42 58.704654
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #10 of 24
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #10 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.870 0.534 0.499 +2.96 4.33 0 2 81.67/ 81.67
2 2 0.808 0.186 0.853 -3.33 4.45 13 2 83.75/ 83.94
3 5 0.546 0.775 0.148 -5.78 3.62 14 1 69.24/ 69.24
#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 $$
1 2.960369 2
2 -3.331013 2
3 -5.784472 1
$$
SET #1 of 30 TRIAL #11 of 24
----------------------------
Search Euler = 128.4 124.8 24.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 184.473
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.48501 (17.67)
Highest Score (Z-score): 85.0209 (4.44)
Lowest Score (Z-score): -63.5081 (-3.96)
Finding symmetry equivalents...
Done
618 unique interpolated peaks in FTF
Storing points...
Done
618 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.872 0.538 0.489 85.8130 4.49
2 0.875 0.539 0.490 85.7986 4.49
3 0.603 0.529 0.503 80.9681 4.21
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.812976
2 85.798607
3 80.968088
4 80.549254
5 72.339831
6 71.288981
7 68.923910
8 68.607684
9 67.208753
10 67.178200
11 66.642964
12 66.593165
13 65.782771
14 65.479474
15 65.156068
16 64.404368
17 64.374107
18 64.239769
19 64.037883
20 63.427086
21 63.287204
22 63.091174
23 62.944581
24 62.413932
25 62.345090
26 61.712126
27 61.599289
28 61.532266
29 61.530861
30 61.397694
31 61.360381
32 61.119351
33 60.651899
34 60.401130
35 60.372902
36 60.329887
37 60.097493
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #11 of 24
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #11 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.875 0.539 0.490 +8.15 4.49 0 2 85.80/ 85.81
2 3 0.603 0.529 0.503 +0.21 4.21 6 2 80.97/ 80.97
3 5 0.341 0.918 0.180 -1.77 3.73 12 1 72.34/ 72.34
#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 $$
1 8.146268 2
2 0.212224 2
3 -1.766443 1
$$
SET #1 of 30 TRIAL #12 of 24
----------------------------
Search Euler = 123.6 129.8 29.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 184.756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.71795 (17.86)
Highest Score (Z-score): 77.1128 (4.11)
Lowest Score (Z-score): -67.2794 (-3.98)
Finding symmetry equivalents...
Done
616 unique interpolated peaks in FTF
Storing points...
Done
616 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.605 0.542 0.511 77.4300 4.13
2 0.190 0.784 0.858 72.4496 3.85
3 0.186 0.773 0.852 72.2767 3.84
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.430003
2 72.449574
3 72.276715
4 72.040724
5 72.008471
6 71.627223
7 69.708017
8 69.697126
9 69.085710
10 68.192924
11 65.964278
12 65.598963
13 65.082739
14 65.056889
15 65.054852
16 64.604348
17 64.094617
18 63.452334
19 63.437538
20 61.281566
21 61.129436
22 60.908227
23 60.618126
24 60.578770
25 60.384732
26 59.950803
27 59.224620
28 59.204301
29 59.182799
30 58.601509
31 56.187142
32 55.935492
33 55.905204
34 55.342762
35 55.119166
36 54.873853
37 54.859964
38 54.679970
39 54.390813
40 54.343631
41 54.125371
42 54.064210
43 54.023647
44 53.976202
45 53.939893
46 53.868003
47 53.837138
48 53.738240
49 53.532574
50 53.482757
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #12 of 24
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #12 of 24
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.542 0.511 +3.81 4.13 0 1 77.43/ 77.43
2 4 0.193 0.792 0.862 +0.06 3.83 13 4 72.04/ 72.45
3 8 0.894 0.554 0.497 -2.52 3.70 6 2 69.70/ 69.71
#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 $$
1 3.805943 1
2 0.059056 4
3 -2.517859 2
$$
SET #1 of 30 TRIAL #13 of 24
----------------------------
Search Euler = 236.4 53.8 204.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 184.454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -2.94084 (18.56)
Highest Score (Z-score): 67.7938 (3.81)
Lowest Score (Z-score): -70.3706 (-3.63)
Finding symmetry equivalents...
Done
605 unique interpolated peaks in FTF
Storing points...
Done
605 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.682 0.496 0.000 68.9935 3.88
2 0.685 0.498 0.003 68.6093 3.85
3 0.174 0.185 0.286 63.8195 3.60
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.993524
2 68.609298
3 63.819480
4 62.800601
5 62.733719
6 62.542172
7 62.161525
8 61.937674
9 61.905685
10 61.652497
11 61.404019
12 60.892114
13 60.531080
14 60.443111
15 59.917242
16 58.853035
17 58.775574
18 58.110356
19 58.089707
20 58.039424
21 57.893706
22 57.883732
23 56.769446
24 56.696416
25 56.606589
26 56.421442
27 56.402720
28 56.194778
29 56.118879
30 55.940544
31 55.652273
32 55.446175
33 55.432601
34 55.426937
35 55.288551
36 55.067821
37 54.958564
38 54.876209
39 54.832690
40 54.811993
41 54.030807
42 53.351318
43 52.957516
44 52.921861
45 52.869953
46 52.831070
47 52.005429
48 51.896736
49 51.717805
50 50.719867
51 50.705019
52 50.353263
53 50.037186
54 49.881793
55 49.549215
56 49.491155
57 49.466542
58 49.277108
59 49.245068
60 48.749812
61 48.743113
62 48.441590
63 48.212997
64 48.181754
65 48.178055
66 47.958479
67 47.830797
68 47.792358
69 47.777229
70 47.538507
71 47.457411
72 47.114663
73 46.835622
74 46.824026
75 46.683450
76 46.576282
77 46.327920
78 46.285428
79 46.275864
80 46.193256
81 46.044063
82 45.967714
83 45.957990
84 45.838665
85 45.807549
86 45.746056
87 45.620240
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #13 of 24
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #13 of 24
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.682 0.496 0.000 -7.54 3.88 0 2 68.99/ 68.99
2 6 0.259 0.531 0.361 -16.52 3.53 14 3 62.54/ 62.54
3 26 0.607 0.291 0.197 -18.03 3.20 7 5 56.42/ 57.89
#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 $$
1 -7.541000 2
2 -16.524310 3
3 -18.025750 5
$$
SET #1 of 30 TRIAL #14 of 24
----------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.297
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.35556 (17.43)
Highest Score (Z-score): 107.842 (5.65)
Lowest Score (Z-score): -60.3013 (-4.00)
Finding symmetry equivalents...
Done
689 unique interpolated peaks in FTF
Storing points...
Done
689 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.857 0.520 0.487 108.550 5.69
2 0.765 0.167 0.813 82.412 4.19
3 0.764 0.167 0.812 82.336 4.19
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 108.549818
2 82.411690
3 82.335949
4 80.599251
5 77.872243
6 77.762187
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #14 of 24
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #14 of 24
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.857 0.520 0.487 +19.38 5.69 0 1 108.55/108.55
2 2 0.765 0.167 0.813 -0.46 4.19 12 2 82.41/ 82.41
3 4 0.075 0.016 0.481 -5.32 4.09 9 1 80.60/ 80.60
#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 $$
1 19.376859 1
2 -0.463254 2
3 -5.315862 1
$$
SET #1 of 30 TRIAL #15 of 24
----------------------------
Search Euler = 212.8 39.0 220.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.352
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.42241 (17.80)
Highest Score (Z-score): 80.2833 (4.21)
Lowest Score (Z-score): -64.6177 (-3.94)
Finding symmetry equivalents...
Done
723 unique interpolated peaks in FTF
Storing points...
Done
723 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.378 0.071 0.006 81.0220 4.25
2 0.379 0.073 0.007 80.7608 4.23
3 0.361 0.050 0.986 74.2981 3.87
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.022022
2 80.760821
3 74.298097
4 72.207224
5 71.627806
6 71.568340
7 68.217033
8 68.049847
9 66.398332
10 66.135331
11 66.134296
12 65.671775
13 65.305249
14 64.854975
15 64.851330
16 64.683925
17 64.651205
18 64.572440
19 64.571772
20 64.359746
21 64.235101
22 64.183776
23 63.624924
24 61.814175
25 61.598755
26 60.376710
27 60.354927
28 60.339157
29 59.987076
30 59.371068
31 58.489242
32 57.534943
33 57.398835
34 57.360958
35 56.746429
36 56.564657
37 56.534636
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #15 of 24
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #15 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.378 0.071 0.006 +10.97 4.25 0 3 81.02/ 81.02
2 6 0.927 0.110 0.381 -9.73 3.72 14 2 71.57/ 72.21
3 19 0.742 0.550 0.498 -10.84 3.32 14 1 64.57/ 64.57
#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 $$
1 10.967990 3
2 -9.727140 2
3 -10.839849 1
$$
SET #1 of 30 TRIAL #16 of 24
----------------------------
Search Euler = 118.9 120.9 17.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.517
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.95619 (17.35)
Highest Score (Z-score): 89.304 (4.63)
Lowest Score (Z-score): -62.0744 (-4.09)
Finding symmetry equivalents...
Done
615 unique interpolated peaks in FTF
Storing points...
Done
615 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.873 0.533 0.488 90.1955 4.68
2 0.874 0.535 0.489 90.1019 4.68
3 0.199 0.789 0.852 77.4462 3.95
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 90.195488
2 90.101912
3 77.446221
4 77.264163
5 77.244217
6 73.894041
7 73.433955
8 72.306858
9 72.063886
10 71.376641
11 69.600570
12 69.447696
13 69.272762
14 68.946765
15 68.373118
16 68.048872
17 67.994221
18 67.988444
19 67.907975
20 67.676767
21 66.033390
22 65.905917
23 65.885016
24 65.247492
25 64.797980
26 64.562732
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #16 of 24
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #16 of 24
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.874 0.535 0.489 +11.91 4.68 0 2 90.10/ 90.20
2 5 0.198 0.788 0.852 -0.12 3.94 10 3 77.24/ 77.45
3 7 0.988 0.943 0.638 -1.57 3.72 8 3 73.43/ 73.89
#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 $$
1 11.910981 2
2 -0.116732 3
3 -1.572439 3
$$
SET #1 of 30 TRIAL #17 of 24
----------------------------
Search Euler = 224.5 43.4 213.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.614
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.96651 (17.65)
Highest Score (Z-score): 68.5335 (3.60)
Lowest Score (Z-score): -69.3873 (-4.21)
Finding symmetry equivalents...
Done
702 unique interpolated peaks in FTF
Storing points...
Done
702 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.228 0.886 0.557 69.4648 3.66
2 0.549 0.040 0.508 69.3763 3.65
3 0.653 0.253 0.030 69.0413 3.63
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 69.464778
2 69.376321
3 69.041293
4 68.837562
5 68.781631
6 68.603466
7 66.539157
8 66.322155
9 66.192241
10 65.598383
11 64.937674
12 64.512271
13 64.339070
14 64.095550
15 62.508558
16 62.417157
17 62.353060
18 62.341965
19 62.254226
20 62.186560
21 62.087755
22 61.572911
23 61.526634
24 61.400100
25 61.061478
26 60.403010
27 59.853179
28 59.732271
29 59.679123
30 59.652670
31 59.494023
32 59.424214
33 59.203944
34 58.572620
35 58.535825
36 58.516635
37 58.411881
38 58.399735
39 58.257703
40 57.533965
41 57.528542
42 57.434509
43 57.421099
44 56.198238
45 56.122822
46 56.107208
47 55.941566
48 55.418134
49 54.794365
50 54.577190
51 54.408665
52 54.306042
53 54.011018
54 53.745122
55 53.507759
56 53.349990
57 53.037200
58 52.953210
59 52.938194
60 52.846631
61 52.818121
62 52.807613
63 52.770743
64 52.503369
65 52.289992
66 52.270598
67 52.262164
68 52.240472
69 52.196411
70 52.126244
71 52.087588
72 51.408587
73 51.288959
74 51.286118
75 51.255623
76 51.226844
77 51.141099
78 51.130098
79 51.049920
80 51.009321
81 50.930231
82 50.816161
83 50.804726
84 50.701954
85 50.519226
86 50.437608
87 50.165191
88 50.104345
89 50.058466
90 50.023128
91 49.980550
92 49.856588
93 49.783409
94 49.724344
95 49.718698
96 49.688419
97 49.516351
98 49.400965
99 49.312840
100 49.292778
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #17 of 24
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #17 of 24
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.254 0.523 0.358 -2.56 3.62 0 3 68.84/ 68.84
2 7 0.725 0.539 0.503 -10.47 3.49 10 1 66.54/ 66.54
3 3 0.653 0.253 0.030 -10.53 3.63 12 1 69.04/ 69.04
#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 $$
1 -2.560135 3
2 -10.471379 1
3 -10.529914 1
$$
SET #1 of 30 TRIAL #18 of 24
----------------------------
Search Euler = 236.0 49.2 210.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.819
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -1.70524 (18.36)
Highest Score (Z-score): 65.846 (3.68)
Lowest Score (Z-score): -74.08 (-3.94)
Finding symmetry equivalents...
Done
659 unique interpolated peaks in FTF
Storing points...
Done
659 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.844 0.117 0.809 66.5567 3.72
2 0.074 0.871 0.394 65.0467 3.64
3 0.675 0.893 0.927 64.7730 3.62
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 66.556735
2 65.046651
3 64.772967
4 64.100521
5 64.011062
6 63.401563
7 63.223997
8 62.321327
9 62.256324
10 60.516459
11 60.358323
12 60.237700
13 60.039652
14 59.860242
15 59.788392
16 59.464994
17 58.531768
18 58.346875
19 58.114350
20 57.961859
21 57.674044
22 57.252624
23 57.169804
24 57.040540
25 56.775490
26 56.692968
27 56.490888
28 56.251522
29 56.039307
30 55.536340
31 55.506050
32 55.359727
33 55.019176
34 54.739873
35 54.635944
36 54.622722
37 54.534275
38 54.075876
39 53.869278
40 53.432008
41 53.219942
42 53.034545
43 52.730527
44 52.569128
45 52.382949
46 52.269794
47 52.265049
48 52.124831
49 52.098526
50 51.970316
51 51.694951
52 51.655827
53 51.400044
54 51.284906
55 51.273384
56 51.226917
57 51.052843
58 51.001797
59 50.921043
60 50.785947
61 50.777449
62 50.709701
63 50.563704
64 50.548486
65 49.886987
66 49.879452
67 49.837096
68 49.690340
69 49.477285
70 49.118015
71 48.599049
72 48.595415
73 48.353781
74 48.237235
75 47.439930
76 47.424084
77 47.392618
78 47.208964
79 47.102486
80 46.985254
81 46.979344
82 46.961995
83 46.913868
84 46.903470
85 46.787807
86 46.431070
87 46.389529
88 46.318676
89 46.258858
90 46.232547
91 45.850163
92 45.770380
93 45.747070
94 45.676541
95 45.607992
96 45.547595
97 45.418676
98 45.396724
99 45.392800
100 45.356633
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #18 of 24
0% 100%
|==| DONE
Top 111 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #18 of 24
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 8 0.395 0.155 0.264 -15.54 3.49 0 2 62.32/ 62.32
2 3 0.675 0.893 0.927 -16.73 3.62 13 3 64.77/ 64.77
3 2 0.074 0.871 0.394 -17.78 3.64 8 1 65.05/ 65.05
#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 $$
1 -15.541117 2
2 -16.732641 3
3 -17.781123 1
$$
SET #1 of 30 TRIAL #19 of 24
----------------------------
Search Euler = 112.0 114.8 16.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.77
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.71177 (17.89)
Highest Score (Z-score): 75.5497 (4.02)
Lowest Score (Z-score): -70.8632 (-4.17)
Finding symmetry equivalents...
Done
671 unique interpolated peaks in FTF
Storing points...
Done
671 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.790 0.176 0.817 76.2646 4.06
2 0.792 0.178 0.818 76.0679 4.04
3 0.882 0.533 0.489 75.5784 4.02
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.264632
2 76.067907
3 75.578371
4 75.519916
5 68.488377
6 68.267449
7 68.146966
8 68.105146
9 67.670268
10 67.273224
11 67.117764
12 65.927554
13 65.743020
14 64.472476
15 64.200137
16 63.576531
17 63.094981
18 63.082656
19 63.028853
20 62.774585
21 62.524639
22 62.320132
23 62.207691
24 62.109080
25 62.100617
26 62.033725
27 61.895970
28 61.699085
29 61.303084
30 61.297942
31 60.615551
32 59.903885
33 59.463038
34 59.352067
35 59.283187
36 59.113427
37 58.894773
38 58.748665
39 58.668173
40 58.563350
41 58.335137
42 58.273438
43 58.189248
44 58.114346
45 57.924477
46 57.404243
47 57.178168
48 57.064464
49 56.797452
50 56.692444
51 56.283778
52 56.196547
53 56.155722
54 55.908517
55 55.723340
56 55.499968
57 55.442056
58 55.408346
59 55.381407
60 55.257739
61 55.141291
62 55.051804
63 54.985645
64 54.977135
65 54.780229
66 54.731407
67 54.590473
68 54.424782
69 54.184538
70 53.997962
71 53.896518
72 53.882607
73 53.819130
74 53.736238
75 53.670059
76 53.351173
77 53.258267
78 53.230613
79 53.173242
80 53.063975
81 52.945268
82 52.915883
83 52.791684
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #19 of 24
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #19 of 24
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.882 0.533 0.489 +3.91 4.02 0 3 75.58/ 75.58
2 1 0.790 0.176 0.817 -0.83 4.06 12 2 76.26/ 76.26
3 7 0.985 0.949 0.630 -8.08 3.60 8 4 68.15/ 68.15
#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 $$
1 3.909180 3
2 -0.828228 2
3 -8.075141 4
$$
SET #1 of 30 TRIAL #20 of 24
----------------------------
Search Euler = 330.5 44.4 307.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.695
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.800324 (18.50)
Highest Score (Z-score): 73.575 (3.93)
Lowest Score (Z-score): -80.2706 (-4.38)
Finding symmetry equivalents...
Done
676 unique interpolated peaks in FTF
Storing points...
Done
676 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.097 0.994 0.084 75.1109 4.02
2 0.885 0.739 0.116 74.7705 4.00
3 0.887 0.739 0.118 74.7338 4.00
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.110880
2 74.770535
3 74.733778
4 72.355397
5 71.969172
6 70.882449
7 70.442635
8 70.389504
9 70.100869
10 70.023054
11 68.912796
12 68.772915
13 68.521244
14 68.487437
15 68.343436
16 68.148662
17 66.332835
18 66.330081
19 66.209705
20 65.261205
21 64.689890
22 64.273801
23 64.167012
24 63.662014
25 63.299043
26 62.664974
27 62.130040
28 61.805485
29 61.747434
30 61.435502
31 61.337038
32 61.230424
33 60.766518
34 60.595616
35 58.967558
36 58.727655
37 58.052297
38 57.709404
39 57.240428
40 55.635948
41 54.959252
42 54.951958
43 54.648698
44 54.344597
45 54.329343
46 54.145021
47 53.957820
48 53.631741
49 53.585118
50 53.541149
51 53.402607
52 53.314367
53 53.181169
54 53.146660
55 53.043890
56 53.043504
57 52.718805
58 52.407772
59 52.332333
60 52.287867
61 52.199478
62 52.192998
63 51.967649
64 51.807474
65 51.762049
66 51.659086
67 51.452609
68 51.341773
69 51.250739
70 51.196074
71 51.140336
72 51.011599
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #20 of 24
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #20 of 24
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 12 0.148 0.056 0.399 -1.31 3.68 0 1 68.77/ 68.77
2 1 0.097 0.994 0.084 -2.53 4.02 8 1 75.11/ 75.11
3 3 0.887 0.739 0.118 -7.24 4.00 8 2 74.73/ 74.77
#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 $$
1 -1.309409 1
2 -2.528994 1
3 -7.239239 2
$$
SET #1 of 30 TRIAL #21 of 24
----------------------------
Search Euler = 32.3 50.6 227.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.957
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.16446 (17.30)
Highest Score (Z-score): 82.4005 (4.46)
Lowest Score (Z-score): -64.439 (-4.02)
Finding symmetry equivalents...
Done
688 unique interpolated peaks in FTF
Storing points...
Done
688 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.829 0.487 0.980 84.1072 4.56
2 0.830 0.487 0.981 83.8476 4.55
3 0.548 0.981 0.982 75.8596 4.09
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 84.107216
2 83.847593
3 75.859626
4 75.762922
5 75.736456
6 75.460290
7 70.085440
8 69.887541
9 69.817883
10 69.727231
11 69.618488
12 68.755358
13 68.724552
14 66.013029
15 65.884402
16 65.452751
17 64.316357
18 62.741600
19 62.343491
20 60.570559
21 59.553627
22 59.194437
23 59.088051
24 58.978964
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #21 of 24
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #21 of 24
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.829 0.487 0.980 +12.22 4.56 0 2 84.11/ 84.11
2 3 0.548 0.981 0.982 +0.64 4.09 9 3 75.86/ 75.86
3 10 0.111 0.470 0.315 -3.61 3.73 11 2 69.73/ 69.89
#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 $$
1 12.219011 2
2 0.637709 3
3 -3.612161 2
$$
SET #1 of 30 TRIAL #22 of 24
----------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.759
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.24689 (18.21)
Highest Score (Z-score): 79.0123 (4.11)
Lowest Score (Z-score): -69.5521 (-4.05)
Finding symmetry equivalents...
Done
646 unique interpolated peaks in FTF
Storing points...
Done
646 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.287 0.083 0.389 79.4816 4.13
2 0.290 0.084 0.390 79.1512 4.11
3 0.481 0.522 0.997 73.7828 3.82
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.481591
2 79.151186
3 73.782810
4 73.753101
5 73.490156
6 71.459166
7 70.778875
8 70.101749
9 66.484045
10 66.225114
11 65.960892
12 65.923233
13 65.871412
14 65.587043
15 65.579725
16 65.544976
17 65.532020
18 65.142420
19 64.733113
20 64.515955
21 64.495537
22 63.816943
23 63.609346
24 62.771846
25 62.677525
26 62.498417
27 60.605677
28 59.597816
29 59.131635
30 59.095882
31 58.758466
32 58.496342
33 58.357787
34 57.951767
35 57.826568
36 57.613221
37 57.551299
38 57.509288
39 57.492071
40 57.490510
41 57.069478
42 56.917186
43 56.916517
44 56.700782
45 56.650915
46 56.473763
47 56.346711
48 55.780213
49 55.574078
50 55.386185
51 55.335876
52 55.277641
53 55.191447
54 55.118849
55 55.080584
56 55.040590
57 55.037133
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #22 of 24
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #22 of 24
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.290 0.084 0.390 +6.04 4.11 0 2 79.15/ 79.48
2 5 0.500 0.843 0.085 -6.70 3.80 11 3 73.49/ 73.49
3 9 0.503 0.543 0.997 -9.14 3.42 15 3 66.48/ 73.78
#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 $$
1 6.044759 2
2 -6.695349 3
3 -9.139405 3
$$
SET #1 of 30 TRIAL #23 of 24
----------------------------
Search Euler = 211.2 55.7 223.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.855
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.72416 (17.48)
Highest Score (Z-score): 67.8705 (3.73)
Lowest Score (Z-score): -70.5761 (-4.19)
Finding symmetry equivalents...
Done
685 unique interpolated peaks in FTF
Storing points...
Done
685 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.953 0.366 0.973 68.7698 3.78
2 0.954 0.368 0.974 68.6361 3.77
3 0.689 0.901 0.917 65.4973 3.59
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 68.769790
2 68.636117
3 65.497307
4 65.204512
5 62.139316
6 62.006086
7 61.863610
8 61.758847
9 61.592365
10 61.242678
11 60.594456
12 60.565783
13 60.490063
14 60.363269
15 60.260824
16 58.403323
17 58.364150
18 58.356717
19 58.165760
20 57.495404
21 57.168028
22 57.025792
23 56.954880
24 56.379948
25 56.244701
26 56.207458
27 56.194643
28 56.190862
29 55.887799
30 55.631505
31 55.557099
32 55.482428
33 55.473683
34 55.426732
35 55.237010
36 54.916473
37 54.630452
38 54.319300
39 54.220742
40 54.175415
41 54.157568
42 54.023787
43 53.907285
44 53.771254
45 53.600440
46 53.537106
47 53.441747
48 53.341583
49 53.209544
50 53.145630
51 53.015600
52 52.979235
53 52.968445
54 52.920148
55 52.909256
56 52.878237
57 52.846284
58 52.695795
59 52.551473
60 52.434719
61 52.206625
62 52.161671
63 52.106117
64 51.948827
65 51.739842
66 51.683120
67 51.616445
68 51.602875
69 51.576020
70 51.556594
71 51.519091
72 51.514445
73 51.346654
74 51.301443
75 51.065581
76 50.826731
77 50.771666
78 50.746749
79 50.741008
80 50.730554
81 50.632547
82 50.236316
83 50.139533
84 50.117944
85 49.743303
86 49.383281
87 49.189466
88 49.110733
89 49.098409
90 48.897147
91 48.812741
92 48.807560
93 48.800598
94 48.725220
95 48.685885
96 48.558820
97 48.428228
98 48.300838
99 48.252884
100 48.240737
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #23 of 24
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #23 of 24
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.460 0.546 0.504 -6.88 3.57 0 2 65.20/ 65.20
2 2 0.954 0.368 0.974 -8.88 3.77 16 2 68.64/ 68.77
3 3 0.689 0.901 0.917 -12.82 3.59 11 1 65.50/ 65.50
#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 $$
1 -6.879064 2
2 -8.880708 2
3 -12.817508 1
$$
SET #1 of 30 TRIAL #24 of 24
----------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.2 TFZ=4.7 PAK=0 LLG=47 TFZ==7.2
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 240.3 74.5 191.8 FRAC 0.20 0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 47.4594
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.012
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.17282 (18.01)
Highest Score (Z-score): 83.8594 (4.53)
Lowest Score (Z-score): -71.5892 (-4.09)
Finding symmetry equivalents...
Done
621 unique interpolated peaks in FTF
Storing points...
Done
621 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.951 0.537 0.490 85.2382 4.61
2 0.159 0.607 0.909 82.0548 4.43
3 0.159 0.606 0.909 81.9704 4.43
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.238157
2 82.054787
3 81.970424
4 74.175762
5 73.396788
6 73.141185
7 71.919662
8 71.687918
9 69.485899
10 68.396560
11 68.382769
12 64.251035
13 64.140335
14 63.991311
15 62.657823
16 62.200442
17 61.467074
18 61.119723
19 61.038368
20 60.612052
21 60.559058
22 60.406534
23 60.376279
24 60.120812
25 59.594987
26 59.556043
27 59.353132
28 59.318592
29 59.127631
30 58.889941
31 58.880141
32 58.754965
33 58.754501
34 58.750711
35 58.734139
36 58.715470
37 58.285789
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 30 TRIAL #24 of 24
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 30 TRIAL #24 of 24
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.951 0.537 0.490 +5.16 4.61 0 1 85.24/ 85.24
2 2 0.159 0.607 0.909 -3.70 4.43 11 2 82.05/ 82.05
3 5 0.646 0.537 0.004 -6.24 3.95 14 3 73.40/ 74.18
#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 $$
1 5.161229 1
2 -3.696951 2
3 -6.243745 3
$$
-----------------------------
TRANSLATION FUNCTION #2 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Set #2: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 243.5 67.4 188.0 autoMR
2 49.3 132.9 149.8 autoMR
3 294.1 99.9 3.3 autoMR
4 42.8 135.3 134.3 autoMR
5 211.8 27.6 231.5 autoMR
6 239.4 70.2 194.6 autoMR
7 242.2 80.3 186.8 autoMR
8 238.0 74.8 189.7 autoMR
9 237.3 92.1 165.6 autoMR
SET #2 of 30 TRIAL #1 of 9
--------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.547
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.47096 (17.91)
Highest Score (Z-score): 87.6377 (4.42)
Lowest Score (Z-score): -55.0803 (-3.55)
Finding symmetry equivalents...
Done
611 unique interpolated peaks in FTF
Storing points...
Done
611 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.363 0.518 0.504 88.6102 4.47
2 0.179 0.658 0.269 85.7912 4.32
3 0.081 0.550 0.045 75.6277 3.75
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 88.610208
2 85.791236
3 75.627653
4 75.151755
5 74.665930
6 73.283992
7 72.317060
8 72.000863
9 71.963450
10 71.895507
11 71.087173
12 67.501959
13 67.364424
14 67.113059
15 67.027541
16 66.730326
17 66.703842
18 65.713761
19 64.296841
20 63.911139
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #1 of 9
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.363 0.518 0.504 -1.40 4.47 0 1 88.61/ 88.61
2 2 0.179 0.658 0.269 -2.06 4.32 9 1 85.79/ 85.79
3 4 0.837 0.177 0.601 -7.74 3.72 11 2 75.15/ 75.15
#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 $$
1 -1.395330 1
2 -2.059705 1
3 -7.740181 2
$$
SET #2 of 30 TRIAL #2 of 9
--------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.051
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9677 (17.09)
Highest Score (Z-score): 89.2479 (4.46)
Lowest Score (Z-score): -65.6917 (-4.60)
Finding symmetry equivalents...
Done
660 unique interpolated peaks in FTF
Storing points...
Done
660 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.951 0.527 0.505 91.0150 4.57
2 0.953 0.529 0.505 90.8497 4.56
3 0.706 0.014 0.987 88.7413 4.43
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 91.014961
2 90.849721
3 88.741313
4 87.990505
5 85.569226
6 83.172791
7 83.131686
8 83.042945
9 79.721048
10 79.080381
11 77.448947
12 77.329947
13 76.159911
14 72.709784
15 72.467503
16 72.320436
17 72.215767
18 72.210637
19 72.143062
20 72.138101
21 71.649282
22 71.601562
23 71.125835
24 70.941978
25 69.157967
26 68.862037
27 68.702237
28 68.619030
29 68.393166
30 68.338016
31 67.790293
32 66.978874
33 66.887301
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #2 of 9
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.703 0.010 0.986 +13.67 4.39 0 3 87.99/ 88.74
2 1 0.951 0.527 0.505 +11.31 4.57 14 2 91.01/ 91.01
3 7 0.447 0.547 0.517 +4.15 4.11 13 2 83.13/ 83.13
#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 $$
1 13.674314 3
2 11.307692 2
3 4.146938 2
$$
SET #2 of 30 TRIAL #3 of 9
--------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 181.731
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.49511 (17.64)
Highest Score (Z-score): 77.7354 (4.10)
Lowest Score (Z-score): -70.8318 (-4.33)
Finding symmetry equivalents...
Done
672 unique interpolated peaks in FTF
Storing points...
Done
672 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.637 0.498 0.037 78.2276 4.12
2 0.633 0.498 0.035 78.1729 4.12
3 0.103 0.681 0.993 69.6276 3.64
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.227619
2 78.172892
3 69.627623
4 69.185898
5 68.924739
6 68.857079
7 68.513252
8 67.771631
9 66.211794
10 66.165674
11 65.945606
12 65.915594
13 65.069164
14 64.093334
15 63.868420
16 63.867852
17 63.513072
18 63.464337
19 63.108049
20 63.094001
21 62.620371
22 61.267145
23 61.256194
24 60.950059
25 60.782746
26 60.534548
27 60.217315
28 59.786821
29 59.710248
30 59.682339
31 59.649732
32 59.417461
33 59.273851
34 59.263141
35 59.259493
36 59.105690
37 58.954620
38 58.799521
39 58.651383
40 58.559422
41 58.305765
42 58.119596
43 58.040491
44 57.935998
45 57.739715
46 57.695764
47 57.539437
48 57.530921
49 57.512837
50 57.502129
51 57.498083
52 57.207133
53 57.144878
54 57.029413
55 57.020870
56 56.902441
57 56.876013
58 56.551796
59 56.009424
60 55.546598
61 55.477012
62 55.291460
63 54.821185
64 54.749999
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #3 of 9
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.633 0.498 0.035 +0.66 4.12 0 2 78.17/ 78.23
2 6 0.920 0.494 0.001 -9.48 3.59 6 1 68.86/ 68.86
3 19 0.403 0.867 0.736 -12.47 3.27 12 1 63.11/ 63.11
#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 $$
1 0.655733 2
2 -9.481748 1
3 -12.473863 1
$$
SET #2 of 30 TRIAL #4 of 9
--------------------------
Search Euler = 42.8 135.3 134.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 181.554
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.57436 (17.44)
Highest Score (Z-score): 78.6299 (4.13)
Lowest Score (Z-score): -68.4439 (-4.30)
Finding symmetry equivalents...
Done
595 unique interpolated peaks in FTF
Storing points...
Done
595 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.409 0.733 0.967 79.3086 4.17
2 0.351 0.540 0.486 79.2423 4.17
3 0.744 0.051 0.005 79.2358 4.17
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.308625
2 79.242292
3 79.235817
4 79.151480
5 78.904825
6 78.903634
7 78.565974
8 77.135564
9 70.356921
10 69.969758
11 69.789320
12 68.473956
13 68.071866
14 67.719309
15 67.708935
16 67.455184
17 66.813219
18 66.521380
19 66.414417
20 66.331925
21 66.249584
22 65.984710
23 65.737128
24 65.044175
25 64.868951
26 64.841240
27 64.777557
28 63.220670
29 62.998714
30 62.987889
31 62.943638
32 62.621390
33 62.249407
34 61.877764
35 61.809640
36 61.556197
37 61.175506
38 61.106077
39 60.874578
40 60.804754
41 59.941716
42 59.797867
43 59.518548
44 59.068965
45 58.964509
46 58.609484
47 58.491121
48 58.332218
49 58.227599
50 58.217474
51 58.203318
52 57.958081
53 57.833017
54 57.687860
55 57.275487
56 57.045099
57 56.521406
58 56.092536
59 55.828517
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #4 of 9
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.411 0.734 0.967 +2.21 4.15 0 2 78.90/ 79.31
2 6 0.350 0.539 0.486 +0.68 4.15 13 2 78.90/ 79.24
3 8 0.711 0.539 0.020 -2.55 4.05 9 1 77.14/ 77.14
#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 $$
1 2.213451 2
2 0.678597 2
3 -2.547780 1
$$
SET #2 of 30 TRIAL #5 of 9
--------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.255
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4547 (17.58)
Highest Score (Z-score): 78.4167 (3.81)
Lowest Score (Z-score): -68.8663 (-4.57)
Finding symmetry equivalents...
Done
673 unique interpolated peaks in FTF
Storing points...
Done
673 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.521 0.029 0.238 78.6066 3.82
2 0.581 0.714 0.036 78.4571 3.81
3 0.634 0.419 0.815 76.8384 3.72
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.606618
2 78.457107
3 76.838390
4 76.681225
5 73.613832
6 73.203885
7 73.065686
8 72.530805
9 72.528201
10 72.324668
11 72.208370
12 71.730952
13 71.653271
14 69.912953
15 67.305000
16 67.089372
17 66.948018
18 66.816421
19 66.731289
20 66.648060
21 66.567235
22 66.546332
23 66.379648
24 66.024108
25 65.875160
26 65.737939
27 65.644385
28 65.565222
29 65.268952
30 65.066383
31 64.804906
32 64.777203
33 64.686121
34 64.399346
35 64.398172
36 64.352577
37 63.628296
38 63.455173
39 63.258256
40 63.212424
41 63.157876
42 62.830689
43 62.796546
44 62.354810
45 61.833021
46 61.583104
47 61.563703
48 61.444073
49 61.334905
50 61.218483
51 61.209076
52 61.163943
53 61.009241
54 60.946494
55 60.733451
56 60.708182
57 60.688993
58 60.198815
59 59.975140
60 59.921775
61 59.846691
62 59.814466
63 59.756667
64 59.623635
65 59.543035
66 59.499904
67 59.450394
68 59.439859
69 59.407507
70 59.280630
71 59.176349
72 59.129807
73 58.644520
74 58.519429
75 58.251093
76 58.112648
77 58.103467
78 58.043366
79 57.797305
80 57.773005
81 57.769215
82 57.548814
83 57.457513
84 57.349643
85 57.210825
86 57.003918
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #5 of 9
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.521 0.029 0.238 +2.07 3.82 0 1 78.61/ 78.61
2 4 0.632 0.417 0.813 -0.87 3.71 15 2 76.68/ 76.84
3 22 0.302 0.898 0.947 -3.11 3.13 8 7 66.55/ 66.55
#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 $$
1 2.065228 1
2 -0.872590 2
3 -3.106574 7
$$
SET #2 of 30 TRIAL #6 of 9
--------------------------
Search Euler = 239.4 70.2 194.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 178.861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.931606 (18.03)
Highest Score (Z-score): 88.5761 (4.86)
Lowest Score (Z-score): -64.3902 (-3.62)
Finding symmetry equivalents...
Done
620 unique interpolated peaks in FTF
Storing points...
Done
620 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.352 0.517 0.502 89.2141 4.90
2 0.349 0.515 0.501 88.3960 4.85
3 0.165 0.662 0.277 78.6369 4.31
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.214145
2 88.395979
3 78.636898
4 78.138241
5 72.808029
6 68.040256
7 67.823334
8 67.587324
9 66.379706
10 65.497035
11 64.869888
12 64.471679
13 63.316683
14 63.307074
15 62.224594
16 60.895650
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #6 of 9
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.349 0.515 0.501 +3.30 4.85 0 2 88.40/ 89.21
2 3 0.165 0.662 0.277 -1.13 4.31 9 2 78.64/ 78.64
3 5 0.398 0.519 0.010 -13.15 3.99 13 1 72.81/ 72.81
#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 $$
1 3.302226 2
2 -1.133355 2
3 -13.145072 1
$$
SET #2 of 30 TRIAL #7 of 9
--------------------------
Search Euler = 242.2 80.3 186.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 180.792
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.23088 (17.80)
Highest Score (Z-score): 87.248 (4.61)
Lowest Score (Z-score): -81.9068 (-4.89)
Finding symmetry equivalents...
Done
644 unique interpolated peaks in FTF
Storing points...
Done
644 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.611 0.587 0.233 87.8464 4.64
2 0.372 0.509 0.503 80.3046 4.22
3 0.370 0.510 0.504 80.2865 4.22
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 87.846357
2 80.304599
3 80.286480
4 73.187376
5 73.101087
6 72.632309
7 72.479364
8 71.893689
9 70.695137
10 70.610157
11 70.192568
12 67.008209
13 66.887557
14 66.463084
15 66.184503
16 65.085036
17 65.055920
18 64.181857
19 63.954256
20 63.024858
21 62.412447
22 62.072203
23 61.779024
24 61.715871
25 61.705507
26 61.239412
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #7 of 9
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.611 0.587 0.233 +5.23 4.64 0 1 87.85/ 87.85
2 9 0.494 0.742 0.306 -7.34 3.68 5 2 70.70/ 70.70
3 3 0.370 0.510 0.504 -9.96 4.22 9 2 80.29/ 80.30
#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 $$
1 5.228946 1
2 -7.338619 2
3 -9.959041 2
$$
SET #2 of 30 TRIAL #8 of 9
--------------------------
Search Euler = 238.0 74.8 189.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 180.721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.82969 (18.00)
Highest Score (Z-score): 87.411 (4.70)
Lowest Score (Z-score): -73.3329 (-4.23)
Finding symmetry equivalents...
Done
591 unique interpolated peaks in FTF
Storing points...
Done
591 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.363 0.522 0.507 87.5450 4.71
2 0.131 0.558 0.071 76.7401 4.11
3 0.130 0.557 0.069 76.5189 4.09
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 87.545044
2 76.740132
3 76.518938
4 76.516290
5 76.351602
6 72.551112
7 70.426770
8 70.050843
9 69.852032
10 69.243590
11 67.867509
12 66.187289
13 64.965569
14 64.861318
15 64.540152
16 64.456414
17 64.051246
18 63.955234
19 63.058217
20 62.949596
21 62.937841
22 62.735155
23 61.127820
24 60.830391
25 60.701142
26 60.575153
27 60.544056
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #8 of 9
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.615 0.600 0.236 -7.34 4.08 0 2 76.35/ 76.52
2 1 0.363 0.522 0.507 -7.55 4.71 9 1 87.55/ 87.55
3 7 0.171 0.664 0.292 -10.08 3.75 10 2 70.43/ 70.43
#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 $$
1 -7.340934 2
2 -7.549532 1
3 -10.075335 2
$$
SET #2 of 30 TRIAL #9 of 9
--------------------------
Search Euler = 237.3 92.1 165.6, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 130.3 127.0 18.0 FRAC 0.03 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 46.7854
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 179.107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -0.279148 (17.69)
Highest Score (Z-score): 73.347 (4.16)
Lowest Score (Z-score): -77.6667 (-4.37)
Finding symmetry equivalents...
Done
644 unique interpolated peaks in FTF
Storing points...
Done
644 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.657 0.861 0.966 73.6544 4.18
2 0.423 0.023 0.524 66.1305 3.75
3 0.103 0.062 0.197 63.3058 3.59
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.654367
2 66.130488
3 63.305830
4 63.285548
5 62.680997
6 60.937882
7 60.883903
8 60.595896
9 60.499184
10 60.160985
11 59.968480
12 59.963316
13 59.926860
14 59.924725
15 59.853671
16 59.820470
17 59.383910
18 59.304862
19 58.924742
20 58.900051
21 57.199170
22 56.606418
23 56.395772
24 56.263995
25 55.966202
26 55.751062
27 55.742298
28 55.041889
29 55.001691
30 54.648013
31 53.524516
32 53.307416
33 53.254106
34 52.939731
35 52.812315
36 52.743277
37 52.717018
38 52.666606
39 52.542440
40 52.529657
41 52.388180
42 52.254310
43 52.152979
44 52.017006
45 51.717813
46 51.578449
47 51.341078
48 51.068833
49 50.935489
50 50.905725
51 50.778726
52 50.562824
53 50.233912
54 49.894978
55 49.792038
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 30 TRIAL #9 of 9
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 30 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 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.657 0.861 0.966 -4.88 4.18 0 1 73.65/ 73.65
2 7 0.693 0.540 0.020 -10.20 3.46 8 2 60.88/ 60.88
3 6 0.616 0.193 0.639 -11.87 3.46 13 2 60.94/ 60.94
#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 $$
1 -4.876842 1
2 -10.203808 2
3 -11.874282 2
$$
-----------------------------
TRANSLATION FUNCTION #3 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.4 PAK=0 LLG=46
Set #3: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
This TF set has 3 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 313.0 47.9 323.5 autoMR
2 320.5 43.2 316.2 autoMR
3 310.5 40.9 324.2 autoMR
SET #3 of 30 TRIAL #1 of 3
--------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.1753
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 198.891
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9961 (18.08)
Highest Score (Z-score): 84.1452 (4.05)
Lowest Score (Z-score): -61.1746 (-3.99)
Finding symmetry equivalents...
Done
650 unique interpolated peaks in FTF
Storing points...
Done
650 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.572 0.845 0.863 85.0827 4.10
2 0.042 0.239 0.982 83.6158 4.02
3 0.139 0.669 0.121 80.4276 3.84
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.082698
2 83.615778
3 80.427641
4 80.254632
5 79.893203
6 78.949810
7 76.635060
8 76.583988
9 75.290645
10 74.287939
11 74.087373
12 73.897761
13 71.681330
14 71.489759
15 71.303107
16 71.101145
17 70.942865
18 70.847104
19 70.722620
20 70.618219
21 69.993537
22 69.839998
23 69.670550
24 69.389929
25 69.297194
26 69.255440
27 68.883076
28 68.768394
29 68.015140
30 67.825454
31 67.781064
32 67.556875
33 67.449293
34 67.445642
35 67.404543
36 67.214101
37 66.874781
38 66.744061
39 66.676723
40 66.518726
41 66.471520
42 66.319711
43 66.257278
44 66.171794
45 66.151216
46 66.096050
47 66.005474
48 65.821821
49 65.615212
50 65.484410
51 65.258030
52 65.188087
53 65.065705
54 64.726745
55 64.691740
56 64.683311
57 63.670181
58 62.860035
59 62.397318
60 62.128533
61 62.029105
62 61.837127
63 61.347262
64 61.257480
65 61.187105
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 30 TRIAL #1 of 3
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 30 TRIAL #1 of 3
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.572 0.845 0.863 +1.32 4.10 0 2 85.08/ 85.08
2 39 0.404 0.064 0.392 -2.01 3.08 15 2 66.68/ 66.74
3 27 0.092 0.127 0.843 -3.49 3.20 10 4 68.88/ 71.68
#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 $$
1 1.317538 2
2 -2.007697 2
3 -3.487576 4
$$
SET #3 of 30 TRIAL #2 of 3
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.1753
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.566
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.57529 (18.35)
Highest Score (Z-score): 81.7194 (3.99)
Lowest Score (Z-score): -64.5293 (-3.98)
Finding symmetry equivalents...
Done
646 unique interpolated peaks in FTF
Storing points...
Done
646 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.136 0.038 0.408 83.2785 4.07
2 0.138 0.039 0.408 82.9818 4.06
3 0.149 0.674 0.125 78.5658 3.81
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 83.278467
2 82.981807
3 78.565759
4 77.873822
5 76.548395
6 76.274542
7 76.270403
8 75.724826
9 75.418862
10 75.182519
11 74.146934
12 74.129841
13 73.946120
14 73.532175
15 72.714203
16 72.446976
17 71.925170
18 71.588111
19 70.889632
20 70.860204
21 70.821735
22 69.756669
23 69.601162
24 68.721147
25 68.163946
26 68.150916
27 68.063225
28 67.953104
29 67.631788
30 67.117443
31 66.812812
32 66.793450
33 66.764008
34 66.287658
35 65.069783
36 64.972244
37 64.770119
38 63.943564
39 63.656101
40 62.650535
41 62.503206
42 62.476856
43 62.196939
44 62.168582
45 61.889405
46 61.750043
47 61.697961
48 61.644090
49 61.279601
50 61.274823
51 61.174882
52 60.856475
53 60.854847
54 60.690867
55 60.256229
56 59.998896
57 59.432606
58 59.309136
59 59.170360
60 59.013867
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 30 TRIAL #2 of 3
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 30 TRIAL #2 of 3
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.138 0.039 0.408 +5.18 4.06 0 2 82.98/ 83.28
2 13 0.547 0.252 0.064 -5.85 3.56 13 1 73.95/ 73.95
3 8 0.909 0.696 0.151 -6.07 3.66 8 1 75.72/ 75.72
#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 $$
1 5.177122 2
2 -5.852108 1
3 -6.068114 1
$$
SET #3 of 30 TRIAL #3 of 3
--------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 137.7 46.2 318.3 FRAC 0.11 0.53 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.1753
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 197.286
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.97947 (18.18)
Highest Score (Z-score): 79.7595 (4.06)
Lowest Score (Z-score): -64.5824 (-3.88)
Finding symmetry equivalents...
Done
646 unique interpolated peaks in FTF
Storing points...
Done
646 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.127 0.022 0.424 80.1901 4.08
2 0.126 0.022 0.423 79.9018 4.07
3 0.132 0.019 0.435 78.2224 3.97
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.190100
2 79.901785
3 78.222369
4 78.164473
5 76.202773
6 74.110247
7 74.046947
8 72.475753
9 70.605692
10 69.676862
11 69.570888
12 69.476624
13 68.125617
14 67.758896
15 67.321804
16 66.969500
17 66.705138
18 66.700593
19 66.343504
20 66.336354
21 66.277414
22 66.104686
23 66.054201
24 65.499816
25 65.188414
26 65.095655
27 64.721081
28 64.276459
29 64.137619
30 64.061032
31 64.010891
32 63.490457
33 63.248500
34 63.120972
35 63.081986
36 63.078636
37 62.945652
38 62.806600
39 62.741829
40 62.681401
41 62.661264
42 62.483862
43 62.390625
44 62.208093
45 62.123339
46 62.053324
47 62.003334
48 61.858758
49 61.558488
50 61.388206
51 61.014260
52 60.524665
53 60.010117
54 59.735955
55 59.628514
56 59.568775
57 59.470621
58 59.455072
59 59.432282
60 59.201154
61 59.079325
62 58.890590
63 58.647034
64 58.506976
65 58.413365
66 58.007986
67 57.775727
68 57.655922
69 57.549786
70 57.344815
71 57.126236
72 57.062904
73 56.715677
74 56.511933
75 56.381930
76 56.101228
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 30 TRIAL #3 of 3
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 30 TRIAL #3 of 3
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.132 0.019 0.435 -4.62 3.97 0 5 78.22/ 80.19
2 19 0.403 0.055 0.386 -5.99 3.32 6 2 66.34/ 66.70
3 7 0.345 0.852 0.697 -9.10 3.74 10 2 74.05/ 74.11
#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 $$
1 -4.622902 5
2 -5.990792 2
3 -9.102351 2
$$
-----------------------------
TRANSLATION FUNCTION #4 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Set #4: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
This TF set has 15 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 131.6 134.3 35.3 autoMR
2 123.6 129.8 29.3 autoMR
3 130.4 129.9 29.0 autoMR
4 224.0 49.8 211.4 autoMR
5 320.5 43.2 316.2 autoMR
6 318.0 47.4 325.1 autoMR
7 127.4 51.0 334.2 autoMR
8 59.5 99.1 167.0 autoMR
9 135.5 47.6 324.3 autoMR
10 232.7 47.7 206.8 autoMR
11 310.5 40.9 324.2 autoMR
12 48.3 48.8 209.1 autoMR
13 49.3 132.9 149.8 autoMR
14 130.2 113.8 18.2 autoMR
15 247.9 47.1 188.3 autoMR
SET #4 of 30 TRIAL #1 of 15
---------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.899
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0179 (16.99)
Highest Score (Z-score): 78.6627 (3.92)
Lowest Score (Z-score): -59.487 (-4.21)
Finding symmetry equivalents...
Done
687 unique interpolated peaks in FTF
Storing points...
Done
687 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.415 0.529 0.046 80.0553 4.00
2 0.784 0.126 0.890 76.9257 3.82
3 0.257 0.992 0.494 75.5952 3.74
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.055256
2 76.925701
3 75.595245
4 75.165714
5 72.916581
6 72.771820
7 71.730205
8 70.656798
9 68.834446
10 68.414623
11 68.021109
12 67.880904
13 67.856079
14 67.801065
15 67.738638
16 67.029287
17 66.941613
18 66.670948
19 66.563338
20 66.548851
21 66.470917
22 66.410382
23 66.268168
24 66.161483
25 65.693368
26 64.925236
27 64.862194
28 64.821140
29 64.820345
30 64.606764
31 64.253757
32 64.126805
33 63.897244
34 63.771492
35 63.485177
36 63.091634
37 62.845787
38 62.816527
39 62.784171
40 62.690428
41 62.580177
42 62.494745
43 62.315723
44 62.234431
45 61.637165
46 61.562353
47 61.139161
48 60.905845
49 60.672345
50 60.634414
51 60.542517
52 60.403210
53 59.994470
54 59.947736
55 59.722916
56 59.442881
57 59.352949
58 59.198310
59 59.179081
60 59.144900
61 59.139035
62 58.872315
63 58.759154
64 58.753932
65 58.746337
66 58.704046
67 58.689664
68 58.573620
69 58.204540
70 58.034271
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #1 of 15
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #1 of 15
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.257 0.992 0.494 -1.20 3.74 0 2 75.60/ 75.60
2 1 0.415 0.529 0.046 -2.94 4.00 15 1 80.06/ 80.06
3 14 0.027 0.335 0.852 -5.16 3.28 13 1 67.80/ 67.80
#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 $$
1 -1.199197 2
2 -2.938012 1
3 -5.164965 1
$$
SET #4 of 30 TRIAL #2 of 15
---------------------------
Search Euler = 123.6 129.8 29.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.639
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4043 (17.03)
Highest Score (Z-score): 79.3874 (4.05)
Lowest Score (Z-score): -61.052 (-4.20)
Finding symmetry equivalents...
Done
659 unique interpolated peaks in FTF
Storing points...
Done
659 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.772 0.130 0.880 80.4431 4.11
2 0.799 0.833 0.826 78.6324 4.01
3 0.061 0.899 0.753 78.5346 4.00
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.443075
2 78.632437
3 78.534598
4 78.462169
5 77.089891
6 75.359130
7 72.755133
8 70.499351
9 70.335026
10 70.207953
11 70.031874
12 69.801112
13 69.644374
14 68.942062
15 68.595343
16 68.565115
17 68.517805
18 68.349548
19 68.176413
20 68.165794
21 67.823514
22 66.886479
23 66.827057
24 65.166066
25 64.847965
26 64.505911
27 64.411663
28 64.311344
29 63.549759
30 63.416588
31 63.100998
32 63.009680
33 62.979923
34 62.476195
35 62.270065
36 61.919550
37 61.703367
38 61.670511
39 61.666101
40 61.533107
41 61.071507
42 60.934769
43 60.931889
44 60.824555
45 60.776912
46 60.756735
47 60.404691
48 60.228617
49 60.136911
50 59.645210
51 59.165324
52 58.998934
53 58.933252
54 58.554905
55 58.166107
56 58.151174
57 58.066602
58 58.059593
59 57.918475
60 57.811214
61 57.708789
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #2 of 15
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #2 of 15
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.063 0.900 0.754 +4.20 4.00 0 2 78.46/ 78.53
2 2 0.799 0.833 0.826 +3.06 4.01 6 1 78.63/ 78.63
3 16 0.046 0.333 0.848 +2.26 3.41 9 2 68.57/ 68.94
#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 $$
1 4.200621 2
2 3.059022 1
3 2.264502 2
$$
SET #4 of 30 TRIAL #3 of 15
---------------------------
Search Euler = 130.4 129.9 29.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.416
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5946 (16.99)
Highest Score (Z-score): 88.5439 (4.47)
Lowest Score (Z-score): -61.6969 (-4.37)
Finding symmetry equivalents...
Done
646 unique interpolated peaks in FTF
Storing points...
Done
646 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.805 0.840 0.834 90.1188 4.56
2 0.062 0.536 0.978 88.4319 4.46
3 0.274 0.997 0.493 86.3891 4.34
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 90.118819
2 88.431928
3 86.389126
4 86.134715
5 78.366711
6 77.745244
7 76.168082
8 73.903727
9 72.966017
10 72.868657
11 72.703579
12 72.650057
13 72.545171
14 72.105098
15 69.897329
16 69.358373
17 69.247402
18 69.081028
19 68.318760
20 68.012118
21 67.871905
22 67.743024
23 67.668854
24 67.614292
25 67.598208
26 67.410668
27 67.317376
28 66.732337
29 66.541678
30 66.527677
31 66.406768
32 66.352703
33 66.199688
34 66.159524
35 65.921941
36 65.620271
37 65.275705
38 65.163236
39 65.087783
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #3 of 15
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #3 of 15
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.062 0.536 0.978 +9.68 4.46 0 1 88.43/ 88.43
2 1 0.805 0.840 0.834 +9.43 4.56 11 1 90.12/ 90.12
3 3 0.274 0.997 0.493 +6.89 4.34 14 2 86.39/ 86.39
#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 $$
1 9.683809 1
2 9.432572 1
3 6.891115 2
$$
SET #4 of 30 TRIAL #4 of 15
---------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.524
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1529 (16.99)
Highest Score (Z-score): 92.2543 (4.66)
Lowest Score (Z-score): -56.1761 (-4.08)
Finding symmetry equivalents...
Done
634 unique interpolated peaks in FTF
Storing points...
Done
634 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.903 0.527 0.976 93.2073 4.71
2 0.420 0.618 0.862 79.2425 3.89
3 0.575 0.496 0.498 78.7107 3.86
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 93.207257
2 79.242495
3 78.710696
4 76.849255
5 76.356314
6 76.177059
7 73.118119
8 73.111114
9 73.016454
10 70.855239
11 70.786086
12 70.742799
13 69.668284
14 68.238295
15 68.145512
16 67.911940
17 67.910865
18 67.895744
19 67.861814
20 67.333925
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #4 of 15
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #4 of 15
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.903 0.527 0.976 +17.13 4.71 0 1 93.21/ 93.21
2 3 0.575 0.496 0.498 +1.71 3.86 14 1 78.71/ 78.71
3 5 0.366 0.993 0.989 +1.01 3.72 10 1 76.36/ 76.36
#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 $$
1 17.127815 1
2 1.708542 1
3 1.005140 1
$$
SET #4 of 30 TRIAL #5 of 15
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 192.024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7747 (17.42)
Highest Score (Z-score): 96.2801 (4.91)
Lowest Score (Z-score): -68.3942 (-4.54)
Finding symmetry equivalents...
Done
626 unique interpolated peaks in FTF
Storing points...
Done
626 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.086 0.518 0.529 97.2955 4.97
2 0.787 0.492 0.050 89.4053 4.51
3 0.786 0.492 0.049 89.1727 4.50
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 97.295528
2 89.405282
3 89.172696
4 84.615206
5 78.781936
6 76.460651
7 76.428719
8 75.411917
9 74.883084
10 74.792182
11 74.584203
12 74.378337
13 71.501761
14 71.379312
15 71.262783
16 71.235512
17 71.043678
18 70.984556
19 69.980944
20 69.774896
21 69.424518
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #5 of 15
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #5 of 15
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.086 0.518 0.529 +8.07 4.97 0 1 97.30/ 97.30
2 4 0.636 0.997 0.486 +0.28 4.24 10 1 84.62/ 84.62
3 20 0.020 0.001 0.525 -5.14 3.39 10 1 69.77/ 69.77
#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 $$
1 8.068034 1
2 0.281475 1
3 -5.135830 1
$$
SET #4 of 30 TRIAL #6 of 15
---------------------------
Search Euler = 318.0 47.4 325.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.205
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.42843 (17.99)
Highest Score (Z-score): 86.4021 (4.50)
Lowest Score (Z-score): -81.4331 (-4.83)
Finding symmetry equivalents...
Done
721 unique interpolated peaks in FTF
Storing points...
Done
721 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.937 0.023 0.980 86.9076 4.53
2 0.939 0.026 0.981 86.4750 4.50
3 0.094 0.534 0.528 80.1562 4.15
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 86.907624
2 86.474994
3 80.156241
4 79.275672
5 78.830049
6 74.627592
7 74.576840
8 74.181936
9 73.926688
10 71.804986
11 71.623513
12 71.363867
13 70.996785
14 70.815645
15 70.428980
16 69.378963
17 69.372440
18 69.261489
19 68.883348
20 67.930623
21 67.205827
22 65.922091
23 65.798929
24 64.713913
25 64.526643
26 63.772793
27 63.750440
28 62.581432
29 62.364886
30 62.220657
31 61.631263
32 61.273920
33 61.046508
34 60.632010
35 60.531136
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #6 of 15
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #6 of 15
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.638 0.007 0.486 -3.09 4.10 0 1 79.28/ 79.28
2 6 0.397 0.081 0.399 -3.94 3.85 6 3 74.63/ 74.63
3 7 0.156 0.523 0.027 -4.65 3.84 13 2 74.58/ 74.58
#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 $$
1 -3.094141 1
2 -3.938433 3
3 -4.648272 2
$$
SET #4 of 30 TRIAL #7 of 15
---------------------------
Search Euler = 127.4 51.0 334.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.72
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.36478 (17.22)
Highest Score (Z-score): 76.5182 (4.02)
Lowest Score (Z-score): -65.2151 (-4.21)
Finding symmetry equivalents...
Done
662 unique interpolated peaks in FTF
Storing points...
Done
662 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.351 0.000 0.492 77.6221 4.08
2 0.347 0.997 0.490 77.2339 4.06
3 0.517 0.715 0.011 76.7653 4.03
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.622071
2 77.233865
3 76.765262
4 76.673194
5 76.612469
6 72.998610
7 71.660684
8 71.530298
9 71.514732
10 70.816229
11 70.368031
12 69.664568
13 69.101734
14 68.345796
15 67.378213
16 65.414692
17 63.543414
18 63.218230
19 62.722330
20 62.642373
21 62.329163
22 62.005379
23 61.151561
24 61.137295
25 60.977909
26 60.818961
27 60.749647
28 60.457064
29 60.398656
30 60.261277
31 60.235496
32 59.933703
33 59.825221
34 59.805784
35 59.524777
36 59.497441
37 59.221100
38 59.208039
39 58.911757
40 58.669514
41 57.577122
42 57.405816
43 57.205847
44 57.043137
45 57.031868
46 56.955109
47 56.687998
48 56.547220
49 56.453021
50 56.329224
51 56.257149
52 55.595018
53 55.442606
54 55.434442
55 55.046942
56 54.983731
57 54.925259
58 54.846043
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #7 of 15
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #7 of 15
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.126 0.536 0.982 +6.21 4.02 0 1 76.67/ 76.67
2 5 0.512 0.709 0.011 -2.85 4.02 7 2 76.61/ 76.77
3 14 0.896 0.992 0.500 -5.38 3.54 14 1 68.35/ 68.35
#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 $$
1 6.207465 1
2 -2.852577 2
3 -5.381074 1
$$
SET #4 of 30 TRIAL #8 of 15
---------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 186.02
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.98103 (17.17)
Highest Score (Z-score): 71.5378 (3.76)
Lowest Score (Z-score): -57.1362 (-3.73)
Finding symmetry equivalents...
Done
624 unique interpolated peaks in FTF
Storing points...
Done
624 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.306 0.211 0.143 72.7480 3.83
2 0.580 0.937 0.821 68.5171 3.58
3 0.580 0.938 0.823 68.2019 3.57
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 72.747987
2 68.517096
3 68.201881
4 67.435704
5 66.147818
6 65.784089
7 65.625853
8 65.615066
9 65.404148
10 65.400974
11 65.185521
12 64.148421
13 63.927021
14 63.925592
15 63.188964
16 62.970982
17 62.651016
18 62.149982
19 62.040205
20 61.393177
21 61.109382
22 60.977098
23 60.959731
24 60.787480
25 60.725413
26 60.634693
27 60.254624
28 60.207731
29 59.971301
30 59.835843
31 59.712535
32 59.693749
33 59.307285
34 59.299539
35 59.295215
36 59.107076
37 59.102681
38 58.958674
39 58.937065
40 58.807568
41 58.789305
42 58.735391
43 58.696776
44 58.603643
45 58.448195
46 58.382054
47 58.123167
48 58.116204
49 57.880562
50 57.783830
51 57.573145
52 57.415641
53 57.311247
54 57.166019
55 57.135989
56 57.091671
57 57.062990
58 56.917809
59 56.856305
60 56.781956
61 56.764025
62 55.973003
63 55.901061
64 55.728291
65 55.724994
66 55.573515
67 55.567107
68 55.468490
69 55.456974
70 55.450577
71 55.292262
72 55.181159
73 55.069856
74 54.907892
75 54.882800
76 54.718267
77 54.620700
78 54.574947
79 54.529993
80 54.070187
81 53.843172
82 53.678662
83 53.446077
84 53.386445
85 53.321277
86 53.271800
87 52.902709
88 52.883349
89 52.697320
90 52.688000
91 52.597954
92 52.542807
93 52.471622
94 52.309441
95 52.058665
96 52.037867
97 52.011956
98 51.938477
99 51.863004
100 51.827996
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #8 of 15
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #8 of 15
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.318 0.096 0.939 -4.63 3.42 0 2 65.63/ 65.63
2 1 0.306 0.211 0.143 -7.19 3.83 6 1 72.75/ 72.75
3 4 0.091 0.448 0.769 -8.65 3.52 12 1 67.44/ 67.44
#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 $$
1 -4.626654 2
2 -7.188703 1
3 -8.649395 1
$$
SET #4 of 30 TRIAL #9 of 15
---------------------------
Search Euler = 135.5 47.6 324.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.016
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.27564 (17.11)
Highest Score (Z-score): 86.8108 (4.65)
Lowest Score (Z-score): -66.5633 (-4.32)
Finding symmetry equivalents...
Done
684 unique interpolated peaks in FTF
Storing points...
Done
684 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.120 0.530 0.979 88.2040 4.73
2 0.270 0.990 0.637 84.3805 4.51
3 0.846 0.501 0.998 78.0276 4.14
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 88.204007
2 84.380462
3 78.027622
4 77.903183
5 75.515850
6 75.496667
7 72.544718
8 71.863796
9 71.836826
10 71.609398
11 70.965037
12 70.863341
13 67.153957
14 66.125878
15 64.651328
16 64.304534
17 63.851100
18 63.272776
19 61.966998
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #9 of 15
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #9 of 15
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.120 0.530 0.979 +18.25 4.73 0 1 88.20/ 88.20
2 2 0.270 0.990 0.637 +9.41 4.51 14 1 84.38/ 84.38
3 10 0.614 0.040 0.507 -1.30 3.76 14 1 71.61/ 71.61
#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 $$
1 18.253507 1
2 9.407890 1
3 -1.295544 1
$$
SET #4 of 30 TRIAL #10 of 15
----------------------------
Search Euler = 232.7 47.7 206.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.543
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.829 (16.76)
Highest Score (Z-score): 83.6581 (4.23)
Lowest Score (Z-score): -51.209 (-3.82)
Finding symmetry equivalents...
Done
655 unique interpolated peaks in FTF
Storing points...
Done
655 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.892 0.512 0.983 86.4866 4.39
2 0.571 0.486 0.498 79.0151 3.95
3 0.001 0.727 0.657 70.5200 3.44
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 86.486558
2 79.015107
3 70.520018
4 70.395398
5 70.136519
6 69.494669
7 69.473804
8 69.401769
9 69.251087
10 68.980413
11 68.826864
12 68.602424
13 68.386500
14 68.054703
15 67.355569
16 67.182316
17 67.176606
18 66.831084
19 66.389307
20 66.213071
21 66.157635
22 66.079923
23 66.056965
24 65.704618
25 65.570218
26 65.460318
27 65.249374
28 65.202948
29 65.102152
30 64.683790
31 64.369856
32 63.831475
33 63.702988
34 63.657829
35 63.582605
36 63.380228
37 63.370625
38 63.256598
39 63.071414
40 62.825335
41 62.644717
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #10 of 15
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #10 of 15
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.892 0.512 0.983 +11.89 4.39 0 1 86.49/ 86.49
2 2 0.571 0.486 0.498 +2.19 3.95 14 1 79.02/ 79.02
3 25 0.145 0.049 0.369 -0.02 3.15 12 3 65.57/ 65.57
#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 $$
1 11.888830 1
2 2.185393 1
3 -0.019100 3
$$
SET #4 of 30 TRIAL #11 of 15
----------------------------
Search Euler = 310.5 40.9 324.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.291
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.51109 (17.31)
Highest Score (Z-score): 90.4386 (4.68)
Lowest Score (Z-score): -65.4739 (-4.33)
Finding symmetry equivalents...
Done
617 unique interpolated peaks in FTF
Storing points...
Done
617 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.624 1.000 0.486 91.8536 4.76
2 0.093 0.513 0.531 80.6739 4.11
3 0.933 0.018 0.994 75.5763 3.82
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 91.853646
2 80.673932
3 75.576307
4 75.130302
5 74.415571
6 73.336734
7 73.172384
8 72.799491
9 72.737272
10 72.663886
11 72.630813
12 72.578816
13 72.446598
14 69.606029
15 69.209868
16 69.179609
17 69.071350
18 68.620532
19 68.561621
20 68.428529
21 68.420264
22 68.364148
23 67.598334
24 67.252886
25 67.052792
26 66.988586
27 66.104153
28 66.094198
29 66.022086
30 65.918409
31 65.854832
32 65.623341
33 65.587340
34 65.279757
35 65.213376
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #11 of 15
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #11 of 15
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.624 1.000 0.486 -1.25 4.76 0 1 91.85/ 91.85
2 6 0.460 0.579 0.379 -8.82 3.69 7 1 73.34/ 73.34
3 19 0.019 0.001 0.529 -9.57 3.41 8 1 68.56/ 68.56
#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 $$
1 -1.254893 1
2 -8.822900 1
3 -9.566766 1
$$
SET #4 of 30 TRIAL #12 of 15
----------------------------
Search Euler = 48.3 48.8 209.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.252
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.02092 (17.12)
Highest Score (Z-score): 76.9256 (4.08)
Lowest Score (Z-score): -57.3646 (-3.76)
Finding symmetry equivalents...
Done
624 unique interpolated peaks in FTF
Storing points...
Done
624 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.857 0.989 0.493 78.6208 4.18
2 0.858 0.990 0.493 77.7991 4.13
3 0.521 0.998 0.013 75.7379 4.01
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.620782
2 77.799100
3 75.737878
4 75.307330
5 75.164781
6 74.572960
7 74.519607
8 74.390512
9 74.224985
10 72.558214
11 72.357793
12 72.000689
13 71.607730
14 71.128368
15 68.983863
16 68.936436
17 68.735577
18 68.196741
19 67.948713
20 67.704685
21 65.332759
22 64.124132
23 64.001511
24 63.780218
25 63.227991
26 63.193626
27 62.070255
28 61.682460
29 61.585397
30 61.573120
31 61.057570
32 60.716029
33 60.516021
34 60.389939
35 60.326394
36 60.266260
37 60.008462
38 59.829462
39 59.739006
40 59.505093
41 59.486840
42 59.372585
43 59.293116
44 59.156299
45 58.352939
46 57.876589
47 57.874337
48 57.777920
49 57.537377
50 57.456638
51 57.453783
52 57.449300
53 57.445277
54 57.384276
55 57.053015
56 56.658950
57 56.623392
58 56.541630
59 56.541090
60 56.498366
61 56.285979
62 56.080279
63 56.050752
64 55.700286
65 55.564842
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #12 of 15
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #12 of 15
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 9 0.132 0.878 0.929 -5.53 3.92 0 3 74.22/ 74.52
2 18 0.879 0.613 0.906 -8.25 3.57 5 1 68.20/ 68.20
3 1 0.857 0.989 0.493 -11.12 4.18 14 2 78.62/ 78.62
#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 $$
1 -5.532047 3
2 -8.253385 1
3 -11.121095 2
$$
SET #4 of 30 TRIAL #13 of 15
----------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 192.277
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1322 (16.68)
Highest Score (Z-score): 80.8693 (4.12)
Lowest Score (Z-score): -60.8886 (-4.38)
Finding symmetry equivalents...
Done
603 unique interpolated peaks in FTF
Storing points...
Done
603 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.468 0.167 0.780 80.9105 4.12
2 0.463 0.164 0.778 80.3456 4.09
3 0.474 0.172 0.782 80.0333 4.07
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.910495
2 80.345581
3 80.033344
4 78.715792
5 78.499047
6 78.340957
7 75.906995
8 75.759175
9 75.710327
10 74.953906
11 74.209991
12 71.792220
13 71.053994
14 70.569596
15 68.254588
16 68.197912
17 68.167765
18 67.827279
19 67.610020
20 67.538476
21 67.063392
22 66.524211
23 66.352947
24 66.280748
25 66.277548
26 65.799342
27 65.298002
28 65.241727
29 65.219983
30 65.150547
31 64.626974
32 64.140531
33 64.120474
34 63.925273
35 63.636115
36 63.547854
37 63.476414
38 63.406743
39 63.339046
40 63.213656
41 62.932303
42 62.341780
43 62.299548
44 62.279447
45 61.911809
46 61.822269
47 61.410119
48 61.206737
49 61.087315
50 61.030122
51 60.946062
52 60.823398
53 60.750629
54 60.716019
55 60.587941
56 60.508036
57 60.411854
58 60.368495
59 59.964473
60 59.956188
61 59.820053
62 59.691695
63 59.632014
64 59.270029
65 59.256736
66 58.960031
67 58.957461
68 58.740332
69 58.736056
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #13 of 15
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #13 of 15
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 11 0.374 0.493 0.504 +1.57 3.72 0 2 74.21/ 74.21
2 4 0.495 0.684 0.766 -2.52 3.99 7 1 78.72/ 78.72
3 10 0.193 0.526 0.522 -6.11 3.77 4 2 74.95/ 75.76
#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 $$
1 1.565247 2
2 -2.523575 1
3 -6.111527 2
$$
SET #4 of 30 TRIAL #14 of 15
----------------------------
Search Euler = 130.2 113.8 18.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.681
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5087 (16.98)
Highest Score (Z-score): 122.133 (6.57)
Lowest Score (Z-score): -57.7061 (-4.02)
Finding symmetry equivalents...
Done
710 unique interpolated peaks in FTF
Storing points...
Done
710 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.055 0.517 0.997 122.462 6.59
2 0.056 0.519 0.998 122.219 6.58
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 122.462305
2 122.219267
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #14 of 15
0% 100%
|==| DONE
Top 2 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #14 of 15
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG 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 0.055 0.517 0.997 +39.71 6.59 0 2 122.46/122.46
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 39.713337 2
$$
SET #4 of 30 TRIAL #15 of 15
----------------------------
Search Euler = 247.9 47.1 188.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.3 TFZ=5.4 PAK=0 LLG=46
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 207.0 140.0 119.7 FRAC -0.51 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 46.596
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.54985 (17.23)
Highest Score (Z-score): 87.5538 (4.70)
Lowest Score (Z-score): -57.8058 (-3.73)
Finding symmetry equivalents...
Done
706 unique interpolated peaks in FTF
Storing points...
Done
706 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.733 0.038 0.987 88.2727 4.74
2 0.735 0.040 0.988 88.1284 4.73
3 0.706 0.013 0.978 82.1037 4.38
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 88.272677
2 88.128434
3 82.103725
4 74.966308
5 74.823641
6 74.241151
7 74.153785
8 73.768911
9 73.453279
10 73.185268
11 72.811677
12 71.165795
13 71.064463
14 69.390328
15 69.351367
16 69.012426
17 67.634321
18 67.500359
19 67.275616
20 67.136256
21 66.755066
22 66.355449
23 66.275593
24 66.116704
25 65.432605
26 65.189965
27 63.692633
28 63.332043
29 62.027686
30 61.882042
31 61.843035
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 30 TRIAL #15 of 15
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 30 TRIAL #15 of 15
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.706 0.013 0.978 +3.59 4.38 0 3 82.10/ 88.27
2 23 0.374 0.389 0.953 -1.47 3.47 11 2 66.28/ 66.28
3 4 0.610 0.153 0.888 -1.49 3.97 5 2 74.97/ 74.97
#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 $$
1 3.594479 3
2 -1.471183 2
3 -1.486555 2
$$
-----------------------------
TRANSLATION FUNCTION #5 OF 30
-----------------------------
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Set #5: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
This TF set has 5 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 55.8 70.8 196.0 autoMR
2 63.3 75.2 190.5 autoMR
3 59.8 67.9 189.4 autoMR
4 237.1 63.9 195.9 autoMR
5 49.3 132.9 149.8 autoMR
SET #5 of 30 TRIAL #1 of 5
--------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 45.0046
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 203.306
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.097 (19.07)
Highest Score (Z-score): 88.73 (4.07)
Lowest Score (Z-score): -65.8955 (-4.04)
Finding symmetry equivalents...
Done
623 unique interpolated peaks in FTF
Storing points...
Done
623 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.904 0.498 0.490 89.4149 4.11
2 0.727 0.017 0.983 89.3961 4.11
3 0.725 0.016 0.982 89.3638 4.10
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.414893
2 89.396132
3 89.363836
4 88.890323
5 82.300797
6 79.321339
7 78.996512
8 78.646909
9 78.453844
10 78.293407
11 77.865559
12 76.465352
13 74.855996
14 74.593857
15 74.505436
16 74.271403
17 73.803646
18 73.405731
19 72.911731
20 72.829733
21 72.779279
22 72.765589
23 72.110551
24 71.984158
25 71.913532
26 71.816430
27 70.844182
28 70.571939
29 69.965946
30 69.568429
31 69.525603
32 69.314735
33 69.069373
34 68.524629
35 68.454585
36 68.297778
37 68.146109
38 67.972056
39 67.928534
40 67.757552
41 67.289397
42 66.825120
43 66.445878
44 66.427936
45 66.363372
46 66.096367
47 64.945668
48 64.510552
49 64.496079
50 64.414896
51 64.366163
52 64.360362
53 64.359906
54 64.324632
55 64.105388
56 64.002521
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 30 TRIAL #1 of 5
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 30 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.725 0.016 0.982 +11.31 4.10 0 2 89.36/ 89.40
2 7 0.819 0.483 0.628 -1.13 3.56 14 1 79.00/ 79.00
3 1 0.904 0.498 0.490 -1.69 4.11 14 1 89.41/ 89.41
#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 $$
1 11.305905 2
2 -1.134548 1
3 -1.685455 1
$$
SET #5 of 30 TRIAL #2 of 5
--------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 45.0046
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 203.831
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0968 (18.53)
Highest Score (Z-score): 87.7078 (4.03)
Lowest Score (Z-score): -68.7532 (-4.42)
Finding symmetry equivalents...
Done
666 unique interpolated peaks in FTF
Storing points...
Done
666 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.906 0.946 0.094 88.3091 4.06
2 0.438 0.860 0.170 84.5774 3.86
3 0.712 0.550 0.012 83.7209 3.81
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 88.309085
2 84.577447
3 83.720919
4 83.429493
5 80.332197
6 80.295895
7 79.435527
8 79.334459
9 78.909621
10 78.689557
11 76.377204
12 76.140933
13 75.954058
14 74.624574
15 74.495808
16 74.427764
17 74.309666
18 74.228983
19 73.910792
20 73.530097
21 73.411880
22 72.317660
23 71.872238
24 71.794341
25 71.710209
26 71.292954
27 71.183933
28 70.893495
29 70.467031
30 70.266859
31 70.173362
32 69.906790
33 69.647374
34 69.634285
35 69.447397
36 69.039623
37 68.830539
38 68.533458
39 68.259162
40 67.866233
41 67.769532
42 67.470775
43 67.412376
44 67.028121
45 66.775126
46 66.295514
47 65.935348
48 65.824857
49 65.461199
50 65.406385
51 65.195992
52 65.153022
53 64.924148
54 64.921535
55 64.858477
56 64.549641
57 64.408674
58 64.130695
59 64.108274
60 64.061790
61 63.898704
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 30 TRIAL #2 of 5
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 30 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 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.438 0.860 0.170 +2.94 3.86 0 1 84.58/ 84.58
2 1 0.906 0.946 0.094 -1.20 4.06 10 1 88.31/ 88.31
3 10 0.462 0.496 0.502 -1.67 3.54 13 2 78.69/ 78.91
#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 $$
1 2.938744 1
2 -1.204043 1
3 -1.674765 2
$$
SET #5 of 30 TRIAL #3 of 5
--------------------------
Search Euler = 59.8 67.9 189.4, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 45.0046
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 201.024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.78481 (19.10)
Highest Score (Z-score): 88.6252 (4.29)
Lowest Score (Z-score): -70.0962 (-4.03)
Finding symmetry equivalents...
Done
600 unique interpolated peaks in FTF
Storing points...
Done
600 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.901 0.509 0.505 90.1519 4.37
2 0.897 0.506 0.503 89.9049 4.35
3 0.392 0.993 0.506 86.6577 4.18
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 90.151938
2 89.904933
3 86.657681
4 86.463001
5 76.299078
6 76.156514
7 75.675434
8 75.415678
9 74.392704
10 73.691959
11 72.077325
12 71.881113
13 71.678983
14 70.911646
15 70.300095
16 70.284558
17 70.230684
18 70.079056
19 69.883384
20 69.732212
21 69.547915
22 69.208255
23 69.159844
24 68.456089
25 68.148329
26 67.532407
27 67.430852
28 67.291720
29 67.185098
30 67.120883
31 66.745267
32 66.588278
33 66.479177
34 65.960311
35 65.447622
36 64.982585
37 64.809273
38 64.321485
39 63.475891
40 63.281718
41 63.218059
42 63.210845
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 30 TRIAL #3 of 5
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 30 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.897 0.506 0.503 +2.36 4.35 0 2 89.90/ 90.15
2 3 0.392 0.993 0.506 -0.55 4.18 10 2 86.66/ 86.66
3 15 0.354 0.529 0.504 -7.16 3.33 9 1 70.30/ 70.30
#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 $$
1 2.363473 2
2 -0.545772 2
3 -7.160516 1
$$
SET #5 of 30 TRIAL #4 of 5
--------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 45.0046
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 198.117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.33132 (17.91)
Highest Score (Z-score): 75.9121 (3.94)
Lowest Score (Z-score): -73.1929 (-4.38)
Finding symmetry equivalents...
Done
619 unique interpolated peaks in FTF
Storing points...
Done
619 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.528 0.642 0.884 76.0446 3.95
2 0.628 0.541 0.992 72.9051 3.77
3 0.970 0.242 0.117 72.2239 3.73
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.044562
2 72.905149
3 72.223859
4 71.609721
5 70.837203
6 70.260276
7 70.172604
8 69.797121
9 69.603464
10 69.504364
11 69.425273
12 69.313132
13 69.280069
14 69.267229
15 67.548931
16 67.404469
17 64.207175
18 64.030372
19 63.537385
20 63.225537
21 63.180657
22 62.899926
23 62.676957
24 62.386638
25 62.276499
26 62.068495
27 61.887875
28 61.223860
29 60.853082
30 60.656915
31 60.305257
32 60.285854
33 60.150975
34 60.131505
35 59.889515
36 59.878508
37 59.493912
38 59.087831
39 58.732584
40 58.732526
41 58.216726
42 58.179817
43 58.171001
44 57.684355
45 57.632304
46 57.548757
47 57.263515
48 57.136542
49 56.717542
50 56.546480
51 56.186332
52 56.183286
53 56.053710
54 56.011776
55 55.598114
56 55.558627
57 55.514740
58 55.401714
59 55.371976
60 55.294531
61 55.163292
62 54.890093
63 54.770856
64 54.652496
65 54.489487
66 54.184353
67 54.045331
68 53.920336
69 53.882625
70 53.817369
71 53.702696
72 53.616927
73 53.445961
74 53.434710
75 53.380388
76 53.336947
77 53.103147
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 30 TRIAL #4 of 5
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 30 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 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.528 0.642 0.884 -0.40 3.95 0 1 76.04/ 76.04
2 6 0.081 0.168 0.290 -3.26 3.62 13 3 70.26/ 70.84
3 3 0.970 0.242 0.117 -6.37 3.73 11 4 72.22/ 72.22
#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 $$
1 -0.403906 1
2 -3.259472 3
3 -6.373345 4
$$
SET #5 of 30 TRIAL #5 of 5
--------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.5 TFZ=6.0 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 135.5 41.2 320.7 FRAC 0.05 0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 45.0046
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 199.058
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.28648 (18.15)
Highest Score (Z-score): 87.9375 (4.55)
Lowest Score (Z-score): -82.2865 (-4.82)
Finding symmetry equivalents...
Done
645 unique interpolated peaks in FTF
Storing points...
Done
645 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.682 0.498 0.012 88.8752 4.61
2 0.509 0.012 0.506 87.4911 4.53
3 0.651 0.016 0.999 77.9119 4.00
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 88.875170
2 87.491109
3 77.911854
4 77.168594
5 76.871550
6 75.877708
7 71.967304
8 71.949179
9 71.777458
10 71.214362
11 69.556010
12 68.750983
13 67.801610
14 66.803809
15 66.661316
16 66.637255
17 65.975999
18 65.936120
19 65.100386
20 61.756970
21 61.708952
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 30 TRIAL #5 of 5
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 30 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.682 0.498 0.012 +12.93 4.61 0 1 88.88/ 88.88
2 2 0.509 0.012 0.506 +8.37 4.53 14 1 87.49/ 87.49
3 7 0.373 0.523 0.529 -4.22 3.67 14 1 71.97/ 71.97
#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 $$
1 12.929856 1
2 8.367923 1
3 -4.224522 1
$$
-----------------------------
TRANSLATION FUNCTION #6 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Set #6: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
This TF set has 7 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 294.1 99.9 3.3 autoMR
2 112.2 111.7 7.3 autoMR
3 131.6 134.3 35.3 autoMR
4 243.5 67.4 188.0 autoMR
5 59.5 99.1 167.0 autoMR
6 244.7 62.5 192.7 autoMR
7 115.5 107.6 0.7 autoMR
SET #6 of 30 TRIAL #1 of 7
--------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 192.24
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.956074 (18.86)
Highest Score (Z-score): 74.0356 (3.87)
Lowest Score (Z-score): -77.9855 (-4.19)
Finding symmetry equivalents...
Done
651 unique interpolated peaks in FTF
Storing points...
Done
651 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.651 0.092 0.791 75.3473 3.94
2 0.652 0.093 0.792 74.9927 3.93
3 0.766 0.547 0.240 73.2533 3.83
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.347260
2 74.992715
3 73.253257
4 73.156167
5 71.559023
6 68.688983
7 67.960548
8 67.243326
9 67.178990
10 67.036971
11 66.973029
12 66.724092
13 64.062351
14 63.300797
15 63.188054
16 63.110226
17 62.338691
18 62.246015
19 61.878594
20 61.875171
21 61.774417
22 61.639434
23 61.623332
24 61.484916
25 61.076623
26 60.750197
27 60.697479
28 60.636383
29 59.303845
30 59.039279
31 59.007870
32 57.985184
33 57.514047
34 57.487457
35 56.955752
36 56.893339
37 56.871097
38 56.648760
39 56.586803
40 56.519266
41 56.454257
42 56.149243
43 56.134513
44 56.103850
45 55.719450
46 55.661879
47 55.190909
48 55.083410
49 54.874746
50 54.871956
51 54.769521
52 54.563220
53 53.915093
54 53.741428
55 53.664158
56 53.572828
57 53.475658
58 53.352006
59 53.292016
60 53.250828
61 53.247221
62 53.142480
63 53.032349
64 53.000421
65 52.867724
66 52.712021
67 52.695208
68 52.690607
69 52.559326
70 52.530228
71 52.479494
72 52.386811
73 52.385722
74 52.272270
75 51.754005
76 51.611566
77 51.560060
78 51.436942
79 51.431467
80 51.379268
81 51.359656
82 51.226646
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #1 of 7
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #1 of 7
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.651 0.092 0.791 +3.43 3.94 0 3 75.35/ 75.35
2 3 0.766 0.547 0.240 +0.14 3.83 13 2 73.25/ 73.25
3 12 0.904 0.598 0.748 -11.62 3.49 10 3 66.72/ 67.18
#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 $$
1 3.430825 3
2 0.136338 2
3 -11.619544 3
$$
SET #6 of 30 TRIAL #2 of 7
--------------------------
Search Euler = 112.2 111.7 7.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.45666 (17.42)
Highest Score (Z-score): 77.736 (3.98)
Lowest Score (Z-score): -73.7791 (-4.72)
Finding symmetry equivalents...
Done
700 unique interpolated peaks in FTF
Storing points...
Done
700 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.096 0.528 0.509 79.2942 4.07
2 0.094 0.528 0.509 79.0365 4.05
3 0.873 0.926 0.303 74.1413 3.77
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.294162
2 79.036508
3 74.141349
4 73.760194
5 73.669717
6 73.448521
7 72.492082
8 72.416062
9 71.181777
10 71.132621
11 69.531708
12 69.162125
13 69.090030
14 69.023955
15 68.934171
16 68.757334
17 68.748401
18 68.528907
19 68.016068
20 67.769629
21 67.678251
22 67.017928
23 66.959278
24 66.795018
25 65.635109
26 65.524444
27 65.482325
28 65.355555
29 65.146733
30 65.136817
31 62.769641
32 62.643010
33 62.314747
34 61.614363
35 61.426875
36 61.154885
37 61.137453
38 61.032092
39 60.750868
40 60.467497
41 60.361495
42 60.190473
43 60.078702
44 60.022957
45 59.976126
46 59.747375
47 59.518707
48 59.503849
49 59.425846
50 59.392777
51 59.392487
52 59.115959
53 59.063867
54 59.058131
55 58.373369
56 57.913109
57 57.740157
58 57.488920
59 57.477581
60 57.391181
61 57.293337
62 56.850218
63 56.848694
64 56.782584
65 56.777825
66 56.640587
67 56.627524
68 56.562365
69 56.364381
70 56.296158
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #2 of 7
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #2 of 7
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.096 0.528 0.509 +1.33 4.07 0 2 79.29/ 79.29
2 8 0.768 0.147 0.798 +1.09 3.67 12 2 72.42/ 72.49
3 4 0.156 0.413 0.165 -1.21 3.75 9 2 73.76/ 73.76
#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 $$
1 1.334148 2
2 1.091087 2
3 -1.213425 2
$$
SET #6 of 30 TRIAL #3 of 7
--------------------------
Search Euler = 131.6 134.3 35.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 191.742
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.638613 (18.16)
Highest Score (Z-score): 77.7522 (4.25)
Lowest Score (Z-score): -77.5377 (-4.30)
Finding symmetry equivalents...
Done
633 unique interpolated peaks in FTF
Storing points...
Done
633 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.269 0.994 0.497 79.3152 4.33
2 0.889 0.507 0.830 68.4578 3.73
3 0.889 0.508 0.830 68.3503 3.73
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.315182
2 68.457777
3 68.350289
4 65.839291
5 65.834973
6 64.583513
7 64.549893
8 64.313114
9 63.277187
10 63.069643
11 62.894647
12 60.621737
13 60.551926
14 60.391855
15 60.356937
16 60.321599
17 60.096619
18 59.932753
19 59.733851
20 59.610633
21 58.695483
22 58.677960
23 58.485400
24 58.407426
25 58.181412
26 58.128634
27 58.110909
28 57.913701
29 57.804404
30 57.635861
31 57.591094
32 57.397409
33 57.162165
34 56.983223
35 56.565172
36 55.850972
37 55.484995
38 55.388261
39 54.460031
40 54.350499
41 54.317374
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #3 of 7
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #3 of 7
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.269 0.994 0.497 -3.86 4.33 0 1 79.32/ 79.32
2 3 0.889 0.508 0.830 -8.98 3.73 13 2 68.35/ 68.46
3 16 0.789 0.572 0.058 -13.33 3.29 13 6 60.32/ 60.55
#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 $$
1 -3.856407 1
2 -8.975197 2
3 -13.327258 6
$$
SET #6 of 30 TRIAL #4 of 7
--------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.93255 (17.18)
Highest Score (Z-score): 88.3413 (4.74)
Lowest Score (Z-score): -73.0435 (-4.65)
Finding symmetry equivalents...
Done
695 unique interpolated peaks in FTF
Storing points...
Done
695 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.479 0.238 0.139 89.2405 4.79
2 0.481 0.238 0.139 89.0744 4.78
3 0.141 0.065 0.035 77.7482 4.12
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.240480
2 89.074378
3 77.748213
4 75.457806
5 75.262254
6 75.138515
7 74.851376
8 71.476062
9 71.131824
10 70.895624
11 70.840334
12 69.896073
13 69.856515
14 69.855965
15 69.800755
16 67.695695
17 66.608924
18 66.590829
19 66.336761
20 65.457134
21 65.453531
22 65.195007
23 65.083845
24 63.428936
25 63.020257
26 62.768192
27 62.745563
28 62.585662
29 62.540115
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #4 of 7
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #4 of 7
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 7 0.463 0.015 0.505 +1.16 3.95 0 2 74.85/ 75.26
2 3 0.141 0.065 0.035 -2.46 4.12 14 1 77.75/ 77.75
3 1 0.479 0.238 0.139 -2.78 4.79 12 2 89.24/ 89.24
#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 $$
1 1.158488 2
2 -2.458038 1
3 -2.779806 2
$$
SET #6 of 30 TRIAL #5 of 7
--------------------------
Search Euler = 59.5 99.1 167.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.247
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -1.92047 (18.13)
Highest Score (Z-score): 74.2476 (4.20)
Lowest Score (Z-score): -76.5024 (-4.11)
Finding symmetry equivalents...
Done
675 unique interpolated peaks in FTF
Storing points...
Done
675 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.086 0.458 0.805 75.2119 4.26
2 0.084 0.457 0.805 74.3798 4.21
3 0.780 0.571 0.124 73.1286 4.14
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.211851
2 74.379834
3 73.128558
4 72.540800
5 71.300635
6 71.112640
7 68.461893
8 68.323157
9 66.279708
10 66.231828
11 63.494026
12 63.104327
13 62.955456
14 62.447022
15 62.340062
16 60.734210
17 60.707800
18 59.090867
19 58.581137
20 57.817867
21 57.670800
22 57.661965
23 57.476650
24 57.079125
25 57.033045
26 56.164448
27 56.008900
28 55.928134
29 55.623574
30 55.095848
31 55.075070
32 54.930277
33 54.598050
34 54.587636
35 54.452859
36 53.717945
37 53.244870
38 52.615741
39 52.069432
40 51.841803
41 51.819186
42 51.362148
43 51.204233
44 51.146444
45 50.915708
46 50.911593
47 50.591021
48 50.479406
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #5 of 7
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #5 of 7
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.086 0.458 0.805 -6.27 4.26 0 2 75.21/ 75.21
2 13 0.506 0.853 0.227 -6.64 3.58 12 2 62.96/ 63.10
3 9 0.725 0.692 0.133 -10.17 3.76 13 3 66.28/ 66.28
#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 $$
1 -6.267390 2
2 -6.635467 2
3 -10.173691 3
$$
SET #6 of 30 TRIAL #6 of 7
--------------------------
Search Euler = 244.7 62.5 192.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 194.053
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.953213 (17.80)
Highest Score (Z-score): 77.3328 (4.29)
Lowest Score (Z-score): -82.7706 (-4.70)
Finding symmetry equivalents...
Done
664 unique interpolated peaks in FTF
Storing points...
Done
664 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.083 0.074 0.007 78.2698 4.34
2 0.079 0.075 0.006 78.0187 4.33
3 0.476 0.229 0.130 76.0805 4.22
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.269754
2 78.018726
3 76.080491
4 75.812849
5 72.992677
6 62.150539
7 62.072598
8 61.723907
9 61.175215
10 60.886624
11 60.575986
12 60.378357
13 60.286350
14 59.893398
15 59.631427
16 59.608963
17 59.451626
18 58.466211
19 58.432332
20 58.325827
21 58.310970
22 57.935937
23 57.811074
24 57.428218
25 57.368631
26 57.283161
27 57.187074
28 56.875681
29 56.770526
30 55.578251
31 55.504237
32 55.260174
33 55.256561
34 55.213769
35 54.905687
36 54.817122
37 54.696381
38 54.685606
39 54.518008
40 54.384897
41 54.091156
42 53.434051
43 53.192640
44 53.159916
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #6 of 7
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #6 of 7
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 5 0.119 0.068 0.025 -9.35 4.05 0 1 72.99/ 72.99
2 8 0.448 0.018 0.495 -10.86 3.41 14 3 61.72/ 61.72
3 6 0.927 0.513 0.997 -12.47 3.44 10 3 62.15/ 62.15
#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 $$
1 -9.345359 1
2 -10.855241 3
3 -12.471123 3
$$
SET #6 of 30 TRIAL #7 of 7
--------------------------
Search Euler = 115.5 107.6 0.7, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.1 TFZ=5.5 PAK=0 LLG=44
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 216.3 49.5 215.7 FRAC 0.42 0.53 0.02 BFAC 0.00
The LL gain with fixed solutions only is 43.0602
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 194.133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.41993 (17.18)
Highest Score (Z-score): 82.192 (4.47)
Lowest Score (Z-score): -67.6969 (-4.26)
Finding symmetry equivalents...
Done
610 unique interpolated peaks in FTF
Storing points...
Done
610 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.154 0.397 0.161 82.2865 4.48
2 0.793 0.456 0.940 74.2954 4.01
3 0.793 0.456 0.940 74.0843 4.00
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 82.286471
2 74.295421
3 74.084251
4 73.482598
5 73.065202
6 70.495124
7 70.384674
8 70.136575
9 68.058921
10 68.000856
11 67.501310
12 67.235466
13 66.847830
14 66.089912
15 65.579037
16 65.012862
17 63.477828
18 63.417363
19 62.995615
20 62.947648
21 62.300438
22 61.944043
23 60.869940
24 60.387086
25 60.000003
26 59.925170
27 59.767420
28 59.718586
29 58.914767
30 58.427772
31 58.418166
32 58.086990
33 58.065311
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 30 TRIAL #7 of 7
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 30 TRIAL #7 of 7
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.154 0.397 0.161 +3.47 4.48 0 1 82.29/ 82.29
2 2 0.793 0.456 0.940 -5.22 4.01 10 2 74.30/ 74.30
3 7 0.502 0.266 0.251 -5.72 3.78 9 2 70.38/ 70.38
#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 $$
1 3.473820 1
2 -5.219418 2
3 -5.718157 2
$$
-----------------------------
TRANSLATION FUNCTION #7 OF 30
-----------------------------
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=5.5 PAK=0 LLG=43
Set #7: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
This TF set has 3 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 224.0 49.8 211.4 autoMR
2 215.6 52.0 215.8 autoMR
3 320.5 43.2 316.2 autoMR
SET #7 of 30 TRIAL #1 of 3
--------------------------
Search Euler = 224.0 49.8 211.4, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=5.5 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 43.0573
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.834
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -0.728537 (18.46)
Highest Score (Z-score): 97.3487 (5.31)
Lowest Score (Z-score): -83.1352 (-4.46)
Finding symmetry equivalents...
Done
666 unique interpolated peaks in FTF
Storing points...
Done
666 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.469 0.987 0.969 98.9987 5.40
2 0.737 0.014 0.906 74.2384 4.06
3 0.513 0.815 0.933 72.0602 3.94
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 98.998696
2 74.238389
3 72.060200
4 69.177610
5 69.104064
6 69.069340
7 68.928256
8 66.732490
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 30 TRIAL #1 of 3
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 30 TRIAL #1 of 3
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.469 0.987 0.969 +17.17 5.40 0 1 99.00/ 99.00
2 3 0.513 0.815 0.933 -1.47 3.94 4 1 72.06/ 72.06
3 2 0.737 0.014 0.906 -5.30 4.06 6 1 74.24/ 74.24
#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 $$
1 17.165861 1
2 -1.468248 1
3 -5.295966 1
$$
SET #7 of 30 TRIAL #2 of 3
--------------------------
Search Euler = 215.6 52.0 215.8, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=5.5 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 43.0573
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 1.10379 (18.11)
Highest Score (Z-score): 82.496 (4.49)
Lowest Score (Z-score): -77.1199 (-4.32)
Finding symmetry equivalents...
Done
619 unique interpolated peaks in FTF
Storing points...
Done
619 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.518 0.833 0.941 83.3934 4.54
2 0.520 0.834 0.942 82.8205 4.51
3 0.485 0.002 0.965 82.5283 4.49
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 83.393401
2 82.820488
3 82.528346
4 73.736870
5 73.669864
6 71.948134
7 71.380650
8 71.012846
9 69.808751
10 64.841265
11 63.782621
12 62.346775
13 61.859240
14 61.810606
15 61.800249
16 61.718357
17 61.670264
18 61.611307
19 61.465257
20 60.877018
21 60.829950
22 60.799283
23 60.714289
24 59.769185
25 59.646070
26 59.543871
27 59.379498
28 59.362334
29 59.031427
30 58.657186
31 58.440437
32 58.424048
33 56.885149
34 56.761053
35 56.680247
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 30 TRIAL #2 of 3
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 30 TRIAL #2 of 3
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.520 0.834 0.942 +15.39 4.51 0 2 82.82/ 83.39
2 3 0.485 0.002 0.965 -0.22 4.49 4 1 82.53/ 82.53
3 8 0.011 0.407 0.737 -5.63 3.86 10 4 71.01/ 71.38
#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 $$
1 15.386289 2
2 -0.224125 1
3 -5.625628 4
$$
SET #7 of 30 TRIAL #3 of 3
--------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=5.5 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.9 74.1 188.0 FRAC 0.58 0.49 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 43.0573
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 200.367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.95218 (17.47)
Highest Score (Z-score): 73.8739 (3.83)
Lowest Score (Z-score): -72.518 (-4.55)
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 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 0.874 0.799 0.674 74.8597 3.89
2 0.880 0.806 0.677 74.6629 3.88
3 0.367 0.979 0.048 74.4636 3.86
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 74.859676
2 74.662856
3 74.463631
4 74.384271
5 74.204382
6 73.077913
7 72.620111
8 72.245747
9 71.997502
10 71.987303
11 71.882643
12 70.814637
13 67.156809
14 66.745646
15 66.484306
16 66.415404
17 66.412636
18 66.350949
19 66.328981
20 66.187454
21 65.824440
22 65.791379
23 65.406132
24 65.404717
25 65.039729
26 64.763834
27 64.629268
28 64.253968
29 63.980446
30 63.449250
31 63.098922
32 62.953687
33 62.814452
34 62.782615
35 62.364283
36 62.284132
37 62.192648
38 61.980465
39 61.531954
40 61.511004
41 60.922811
42 60.718821
43 60.586877
44 60.581822
45 60.540058
46 60.443553
47 60.253600
48 60.109947
49 60.051425
50 59.979193
51 59.916002
52 59.785689
53 59.689373
54 59.659817
55 59.340542
56 58.556814
57 58.427628
58 58.401632
59 57.774949
60 57.622616
61 57.574183
62 56.799675
63 56.674075
64 56.413389
65 56.292140
66 55.978255
67 55.723220
68 55.631798
69 55.469685
70 55.288715
71 55.039858
72 55.008710
73 55.004627
74 54.682935
75 53.895143
76 53.869976
77 53.655526
78 53.332092
79 53.212056
80 53.160897
81 53.151476
82 53.038457
83 53.012638
84 52.944008
85 52.943588
86 52.900829
87 52.874508
88 52.792481
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 30 TRIAL #3 of 3
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 30 TRIAL #3 of 3
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 11 0.122 0.622 0.797 -5.23 3.72 0 3 71.88/ 72.00
2 6 0.245 0.964 0.486 -7.38 3.78 12 1 73.08/ 73.08
3 2 0.880 0.806 0.677 -8.69 3.88 8 4 74.66/ 74.86
#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 $$
1 -5.230955 3
2 -7.381779 1
3 -8.685589 4
$$
-----------------------------
TRANSLATION FUNCTION #8 OF 30
-----------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Set #8: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
This TF set has 4 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 211.8 27.6 231.5 autoMR
2 143.0 44.0 311.4 autoMR
3 132.9 42.4 319.5 autoMR
4 232.5 134.3 153.4 autoMR
SET #8 of 30 TRIAL #1 of 4
--------------------------
Search Euler = 211.8 27.6 231.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
The LL gain with fixed solutions only is 42.6832
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.526
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6943 (17.32)
Highest Score (Z-score): 73.9603 (3.65)
Lowest Score (Z-score): -56.4096 (-3.88)
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 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 0.998 0.729 0.659 75.1547 3.72
2 0.996 0.727 0.658 74.9796 3.71
3 0.248 0.096 0.944 74.5789 3.69
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.154694
2 74.979577
3 74.578864
4 72.256850
5 71.775886
6 71.745377
7 70.272583
8 69.892068
9 69.411677
10 69.406962
11 69.132891
12 68.912949
13 68.776255
14 68.076280
15 67.994779
16 67.888510
17 67.868265
18 67.765602
19 67.757114
20 67.725441
21 67.566082
22 67.424919
23 67.328291
24 67.319219
25 67.167128
26 66.920856
27 66.123542
28 65.586191
29 64.970945
30 64.799837
31 64.774552
32 64.719051
33 64.676890
34 64.507233
35 64.504954
36 64.428836
37 64.271225
38 64.171267
39 64.095063
40 63.622896
41 62.550758
42 62.530593
43 62.486496
44 61.894271
45 61.804727
46 61.426301
47 61.402701
48 61.313143
49 61.305827
50 61.290988
51 61.211693
52 61.117289
53 61.054552
54 61.043617
55 60.834296
56 60.710592
57 59.725454
58 59.587958
59 59.548311
60 59.529751
61 59.452184
62 59.182411
63 58.623024
64 58.513175
65 58.328771
66 58.291847
67 58.067562
68 58.050672
69 58.002589
70 57.925649
71 57.837607
72 57.746490
73 57.703588
74 57.673773
75 57.666860
76 57.479720
77 57.475362
78 57.447627
79 57.301422
80 57.262390
81 57.188736
82 57.140627
83 57.069546
84 56.820804
85 56.747704
86 56.713949
87 56.592638
88 56.584830
89 56.521559
90 56.515257
91 56.496015
92 56.376838
93 56.359800
94 56.291512
95 56.002431
96 55.959359
97 55.855775
98 55.769294
99 55.726161
100 55.652946
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 30 TRIAL #1 of 4
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 30 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 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.427 0.527 0.885 -4.45 3.53 0 2 71.75/ 71.75
2 2 0.996 0.727 0.658 -6.83 3.71 13 2 74.98/ 75.15
3 4 0.092 0.115 0.780 -7.40 3.56 8 3 72.26/ 72.26
#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 $$
1 -4.454663 2
2 -6.830232 2
3 -7.402617 3
$$
SET #8 of 30 TRIAL #2 of 4
--------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
The LL gain with fixed solutions only is 42.6832
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.059
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.60422 (17.23)
Highest Score (Z-score): 88.0381 (4.73)
Lowest Score (Z-score): -73.9457 (-4.68)
Finding symmetry equivalents...
Done
676 unique interpolated peaks in FTF
Storing points...
Done
676 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.915 0.118 0.911 89.0904 4.79
2 0.908 0.495 0.490 83.5055 4.46
3 0.140 0.598 0.902 79.1451 4.21
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.090360
2 83.505531
3 79.145061
4 78.443264
5 78.026562
6 68.831108
7 67.773622
8 67.581534
9 66.669784
10 66.648923
11 65.716493
12 65.508772
13 64.581332
14 64.331411
15 64.310933
16 63.841519
17 63.812664
18 63.762335
19 63.624882
20 62.901910
21 62.481809
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 30 TRIAL #2 of 4
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 30 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.915 0.118 0.911 +3.87 4.79 0 1 89.09/ 89.09
2 2 0.908 0.495 0.490 +2.45 4.46 15 1 83.51/ 83.51
3 3 0.140 0.598 0.902 +1.50 4.21 9 1 79.15/ 79.15
#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 $$
1 3.869240 1
2 2.445521 1
3 1.503755 1
$$
SET #8 of 30 TRIAL #3 of 4
--------------------------
Search Euler = 132.9 42.4 319.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
The LL gain with fixed solutions only is 42.6832
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.717
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.08071 (17.34)
Highest Score (Z-score): 74.4514 (4.00)
Lowest Score (Z-score): -82.4055 (-5.05)
Finding symmetry equivalents...
Done
715 unique interpolated peaks in FTF
Storing points...
Done
715 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.841 0.986 0.474 75.1663 4.04
2 0.143 0.584 0.903 72.9910 3.92
3 0.408 0.500 0.000 72.7084 3.90
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.166322
2 72.991008
3 72.708377
4 72.494227
5 72.403467
6 70.690303
7 70.538334
8 70.217684
9 69.478174
10 69.348119
11 68.035444
12 67.710920
13 67.088223
14 67.050515
15 67.012197
16 66.922534
17 66.563368
18 66.401483
19 65.451292
20 65.083356
21 64.834894
22 64.380343
23 64.233989
24 64.100564
25 62.559986
26 61.857131
27 61.725854
28 61.668739
29 61.646368
30 61.528181
31 60.469548
32 59.610353
33 59.303826
34 59.162262
35 59.148341
36 59.011872
37 57.485876
38 56.954114
39 56.935411
40 56.512213
41 56.062686
42 55.932945
43 55.425023
44 55.364959
45 55.200093
46 54.826376
47 54.777426
48 54.602972
49 54.554703
50 54.350506
51 54.129796
52 54.056740
53 54.046919
54 53.836959
55 53.696797
56 53.433377
57 53.393739
58 53.027189
59 52.897859
60 52.585702
61 52.581671
62 52.401543
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 30 TRIAL #3 of 4
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 30 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.143 0.584 0.903 -4.88 3.92 0 1 72.99/ 72.99
2 1 0.841 0.986 0.474 -10.25 4.04 13 1 75.17/ 75.17
3 3 0.408 0.500 0.000 -10.41 3.90 7 1 72.71/ 72.71
#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 $$
1 -4.877744 1
2 -10.245230 1
3 -10.407009 1
$$
SET #8 of 30 TRIAL #4 of 4
--------------------------
Search Euler = 232.5 134.3 153.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 129.4 126.1 31.8 FRAC 0.28 -0.01 0.49 BFAC 0.00
The LL gain with fixed solutions only is 42.6832
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 192.34
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.27811 (17.33)
Highest Score (Z-score): 74.4291 (3.76)
Lowest Score (Z-score): -55.5073 (-3.74)
Finding symmetry equivalents...
Done
611 unique interpolated peaks in FTF
Storing points...
Done
611 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.941 0.659 0.309 75.4553 3.82
2 0.939 0.657 0.307 74.8039 3.78
3 0.638 0.038 0.525 74.5610 3.77
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.455252
2 74.803853
3 74.560971
4 74.403762
5 73.937083
6 71.595217
7 70.614633
8 70.608121
9 70.559222
10 70.454183
11 70.320133
12 70.230803
13 69.829804
14 69.732129
15 69.568990
16 68.920540
17 68.636568
18 68.495578
19 68.360760
20 68.154761
21 68.004570
22 67.797868
23 66.877442
24 66.550311
25 66.267418
26 66.106926
27 65.270970
28 64.850807
29 64.571047
30 64.332408
31 64.122497
32 63.760519
33 63.703309
34 63.519467
35 63.352436
36 63.153510
37 62.962686
38 62.639638
39 62.628479
40 62.561422
41 62.321139
42 62.111167
43 61.839968
44 61.807551
45 61.562691
46 61.468263
47 61.164409
48 61.033025
49 60.463150
50 60.230709
51 60.015323
52 59.576364
53 59.433555
54 59.242291
55 59.026101
56 58.914797
57 58.914072
58 58.618053
59 58.546051
60 58.503685
61 58.492931
62 58.483337
63 58.113836
64 57.969988
65 57.911641
66 57.720444
67 57.705979
68 57.632866
69 57.272569
70 57.231488
71 57.064630
72 56.917006
73 56.854987
74 56.714513
75 56.394335
76 56.294687
77 56.155109
78 56.128146
79 56.117672
80 55.975101
81 55.955678
82 55.762560
83 55.607974
84 55.398816
85 55.279430
86 55.240260
87 55.019161
88 55.008350
89 54.979666
90 54.848718
91 54.738383
92 54.579840
93 54.539364
94 54.367211
95 54.301390
96 54.159895
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 30 TRIAL #4 of 4
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 30 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 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.638 0.038 0.525 -0.83 3.77 0 1 74.56/ 74.56
2 5 0.470 0.502 0.007 -5.23 3.73 15 2 73.94/ 74.40
3 22 0.171 0.042 0.371 -5.91 3.38 10 1 67.80/ 67.80
#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 $$
1 -0.827361 1
2 -5.233707 2
3 -5.907594 1
$$
-----------------------------
TRANSLATION FUNCTION #9 OF 30
-----------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Set #9: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
This TF set has 4 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 59.9 73.5 186.5 autoMR
2 237.1 63.9 195.9 autoMR
3 243.5 67.4 188.0 autoMR
4 231.3 58.8 200.0 autoMR
SET #9 of 30 TRIAL #1 of 4
--------------------------
Search Euler = 59.9 73.5 186.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
The LL gain with fixed solutions only is 42.7773
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 198.471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.80782 (17.83)
Highest Score (Z-score): 84.986 (4.33)
Lowest Score (Z-score): -52.9949 (-3.41)
Finding symmetry equivalents...
Done
631 unique interpolated peaks in FTF
Storing points...
Done
631 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.021 0.000 0.510 85.3858 4.35
2 0.553 0.998 0.511 80.7333 4.09
3 0.077 0.475 0.510 80.0635 4.05
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.385808
2 80.733265
3 80.063514
4 78.984081
5 78.652004
6 77.021880
7 76.254214
8 75.832443
9 75.385931
10 73.778763
11 72.207826
12 71.445087
13 69.385942
14 69.119044
15 68.647065
16 68.415832
17 65.485033
18 65.428444
19 64.453609
20 63.799387
21 63.474495
22 63.114085
23 62.723672
24 62.507495
25 62.171490
26 62.041817
27 62.018169
28 61.891476
29 61.731590
30 61.720747
31 61.718306
32 61.575839
33 61.110871
34 61.037296
35 60.885463
36 60.862841
37 60.610565
38 60.566526
39 60.291441
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 30 TRIAL #1 of 4
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 30 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 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.021 0.000 0.510 +4.70 4.35 0 1 85.39/ 85.39
2 10 0.106 0.226 0.942 -1.69 3.70 11 1 73.78/ 73.78
3 2 0.553 0.998 0.511 -3.07 4.09 10 1 80.73/ 80.73
#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 $$
1 4.701086 1
2 -1.688291 1
3 -3.067658 1
$$
SET #9 of 30 TRIAL #2 of 4
--------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
The LL gain with fixed solutions only is 42.7773
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.924
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.41979 (17.13)
Highest Score (Z-score): 82.0012 (4.30)
Lowest Score (Z-score): -73.1379 (-4.76)
Finding symmetry equivalents...
Done
726 unique interpolated peaks in FTF
Storing points...
Done
726 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.276 0.190 0.305 83.7513 4.40
2 0.275 0.188 0.304 83.5831 4.39
3 0.619 0.713 0.122 81.7474 4.28
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 83.751327
2 83.583130
3 81.747437
4 81.242808
5 76.312617
6 76.189273
7 74.370372
8 74.344474
9 74.285160
10 73.000108
11 72.983190
12 70.027091
13 69.884123
14 69.353760
15 68.636748
16 67.931468
17 67.861332
18 67.516069
19 66.675070
20 66.405298
21 65.859924
22 63.430081
23 63.360768
24 63.200297
25 62.744627
26 62.276223
27 61.670410
28 61.446851
29 61.395521
30 61.249894
31 61.183906
32 61.030036
33 61.008607
34 60.916264
35 60.815502
36 60.607375
37 60.337993
38 60.249249
39 60.171668
40 60.100671
41 59.398150
42 59.361760
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 30 TRIAL #2 of 4
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 30 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 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.276 0.190 0.305 +9.00 4.40 0 2 83.75/ 83.75
2 8 0.134 1.000 0.504 +1.76 3.85 7 2 74.34/ 74.34
3 6 0.898 0.503 0.517 +1.76 3.96 11 2 76.19/ 76.31
#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 $$
1 9.002315 2
2 1.764270 2
3 1.756162 2
$$
SET #9 of 30 TRIAL #3 of 4
--------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
The LL gain with fixed solutions only is 42.7773
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.642
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.02929 (17.49)
Highest Score (Z-score): 84.1548 (4.47)
Lowest Score (Z-score): -67.7053 (-4.22)
Finding symmetry equivalents...
Done
647 unique interpolated peaks in FTF
Storing points...
Done
647 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.679 0.498 0.022 85.7958 4.56
2 0.677 0.497 0.022 85.7401 4.56
3 0.707 0.043 0.087 84.0131 4.46
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.795839
2 85.740100
3 84.013138
4 83.957463
5 82.785469
6 82.621173
7 76.113993
8 73.702374
9 73.233846
10 71.452098
11 70.246757
12 69.536373
13 69.481396
14 69.342251
15 69.221041
16 68.888965
17 67.602079
18 66.473734
19 66.148230
20 65.816951
21 65.289114
22 65.241697
23 65.063467
24 65.044960
25 64.751742
26 64.722903
27 63.642178
28 62.586612
29 62.419293
30 62.380179
31 62.320812
32 62.166470
33 62.134886
34 62.098293
35 61.663667
36 61.577332
37 61.400817
38 61.156105
39 60.562560
40 60.211025
41 60.208489
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 30 TRIAL #3 of 4
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 30 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 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.284 0.193 0.311 +1.89 4.38 0 2 82.62/ 82.79
2 9 0.985 0.785 0.223 -0.22 3.84 7 3 73.23/ 73.70
3 13 0.513 0.302 0.242 -10.46 3.63 5 1 69.48/ 69.48
#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 $$
1 1.892930 2
2 -0.218926 3
3 -10.459764 1
$$
SET #9 of 30 TRIAL #4 of 4
--------------------------
Search Euler = 231.3 58.8 200.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.6 TFZ=5.7 PAK=0 LLG=43
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 317.0 47.0 318.0 FRAC -0.33 -0.52 0.01 BFAC 0.00
The LL gain with fixed solutions only is 42.7773
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 197.275
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 7.927 (16.93)
Highest Score (Z-score): 74.6484 (3.94)
Lowest Score (Z-score): -64.0048 (-4.25)
Finding symmetry equivalents...
Done
655 unique interpolated peaks in FTF
Storing points...
Done
655 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.644 0.742 0.131 75.7611 4.01
2 0.700 0.486 0.519 72.7535 3.83
3 0.124 0.001 0.503 70.3136 3.68
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.761050
2 72.753531
3 70.313600
4 69.675211
5 69.657722
6 66.833716
7 66.081468
8 65.223521
9 65.081683
10 64.982499
11 64.893049
12 64.466508
13 64.427357
14 64.373254
15 64.281713
16 63.730836
17 62.869196
18 62.370907
19 61.344219
20 61.114676
21 60.538971
22 60.362755
23 60.352592
24 59.780377
25 59.593367
26 59.545909
27 59.525316
28 59.446734
29 59.356040
30 59.316925
31 59.263408
32 58.907881
33 58.799569
34 58.558557
35 58.468669
36 58.438455
37 58.200373
38 58.092690
39 58.069860
40 58.009637
41 57.782627
42 57.379154
43 56.975628
44 56.844555
45 56.777388
46 56.650456
47 56.644655
48 56.458399
49 56.200472
50 55.754695
51 55.536345
52 55.508837
53 55.478161
54 55.280550
55 55.250504
56 55.110602
57 54.855868
58 54.703174
59 54.685340
60 54.347528
61 54.269996
62 54.260517
63 54.183615
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 30 TRIAL #4 of 4
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 30 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 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.124 0.001 0.503 -0.60 3.68 0 2 70.31/ 70.31
2 7 0.888 0.501 0.522 -3.05 3.43 9 1 66.08/ 66.08
3 4 0.272 0.187 0.306 -3.52 3.65 7 1 69.68/ 69.68
#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 $$
1 -0.600840 2
2 -3.053767 1
3 -3.519046 1
$$
------------------------------
TRANSLATION FUNCTION #10 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Set #10: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
This TF set has 5 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 117.8 109.8 11.8 autoMR
2 46.2 44.1 214.8 autoMR
3 313.0 47.9 323.5 autoMR
4 118.4 118.0 8.3 autoMR
5 320.5 43.2 316.2 autoMR
SET #10 of 30 TRIAL #1 of 5
---------------------------
Search Euler = 117.8 109.8 11.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 42.6706
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4381 (17.12)
Highest Score (Z-score): 92.2308 (4.72)
Lowest Score (Z-score): -59.5217 (-4.14)
Finding symmetry equivalents...
Done
612 unique interpolated peaks in FTF
Storing points...
Done
612 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.848 0.517 0.491 92.8051 4.75
2 0.077 0.531 0.504 83.9746 4.24
3 0.313 0.006 0.495 83.3527 4.20
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 92.805117
2 83.974600
3 83.352721
4 83.136963
5 81.366917
6 80.463214
7 80.213359
8 78.800903
9 75.676419
10 74.005241
11 73.967329
12 73.476399
13 71.426860
14 69.925628
15 69.820865
16 69.471754
17 69.414767
18 69.105748
19 68.761230
20 68.756740
21 67.686014
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 30 TRIAL #1 of 5
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 30 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.848 0.517 0.491 +12.52 4.75 0 1 92.81/ 92.81
2 6 0.345 0.510 0.500 +1.70 4.03 10 2 80.46/ 80.46
3 5 0.025 0.844 0.700 -0.92 4.08 7 1 81.37/ 81.37
#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 $$
1 12.516017 1
2 1.701641 2
3 -0.920155 1
$$
SET #10 of 30 TRIAL #2 of 5
---------------------------
Search Euler = 46.2 44.1 214.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 42.6706
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1936 (16.33)
Highest Score (Z-score): 81.0505 (4.09)
Lowest Score (Z-score): -50.7871 (-3.98)
Finding symmetry equivalents...
Done
626 unique interpolated peaks in FTF
Storing points...
Done
626 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.489 0.964 0.986 81.8970 4.15
2 0.226 0.999 0.634 79.0631 3.97
3 0.226 0.999 0.634 78.6786 3.95
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.896970
2 79.063138
3 78.678627
4 75.323748
5 75.169559
6 73.178380
7 72.656958
8 71.977028
9 71.488674
10 70.928816
11 70.655111
12 70.629442
13 70.610304
14 70.086322
15 70.005959
16 66.340737
17 66.204516
18 66.123654
19 66.056593
20 65.920137
21 65.740856
22 65.734058
23 65.714145
24 65.435077
25 65.407119
26 65.376477
27 65.204619
28 64.957770
29 64.702054
30 64.116640
31 63.971315
32 63.689952
33 63.648178
34 63.432592
35 63.325749
36 63.252073
37 63.181418
38 63.091074
39 62.965976
40 62.862801
41 62.703009
42 62.673985
43 62.646864
44 62.581486
45 62.519257
46 62.364530
47 62.089464
48 61.668127
49 61.647022
50 61.149995
51 61.001911
52 60.830399
53 60.744705
54 60.679172
55 60.551392
56 60.456708
57 60.389631
58 60.097001
59 60.074098
60 60.050949
61 60.033047
62 59.913187
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 30 TRIAL #2 of 5
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 30 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 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.999 0.634 +5.74 3.97 0 2 79.06/ 79.06
2 1 0.489 0.964 0.986 +5.00 4.15 11 1 81.90/ 81.90
3 21 0.914 0.681 0.012 -2.52 3.16 14 1 65.74/ 65.74
#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 $$
1 5.741371 2
2 4.998351 1
3 -2.522932 1
$$
SET #10 of 30 TRIAL #3 of 5
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 42.6706
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 197.11
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9065 (17.58)
Highest Score (Z-score): 90.3371 (4.46)
Lowest Score (Z-score): -72.7516 (-4.82)
Finding symmetry equivalents...
Done
671 unique interpolated peaks in FTF
Storing points...
Done
671 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.661 0.496 0.491 92.0558 4.56
2 0.642 0.996 0.485 90.1929 4.45
3 0.905 0.006 0.987 81.8820 3.98
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 92.055778
2 90.192882
3 81.882048
4 78.255150
5 77.689045
6 77.126300
7 75.952901
8 73.006825
9 72.748011
10 72.730560
11 72.446643
12 72.423926
13 72.308288
14 72.124958
15 71.245101
16 70.202438
17 70.038847
18 69.544363
19 69.543707
20 69.434035
21 69.271094
22 69.086514
23 67.720390
24 67.539533
25 67.295684
26 66.955986
27 66.557709
28 66.304141
29 66.274218
30 66.119836
31 66.105819
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 30 TRIAL #3 of 5
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 30 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 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.661 0.496 0.491 +14.52 4.56 0 1 92.06/ 92.06
2 2 0.642 0.996 0.485 +14.10 4.45 10 1 90.19/ 90.19
3 7 0.911 0.037 0.493 +1.42 3.64 10 2 75.95/ 75.95
#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 $$
1 14.518337 1
2 14.100629 1
3 1.418477 2
$$
SET #10 of 30 TRIAL #4 of 5
---------------------------
Search Euler = 118.4 118.0 8.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 42.6706
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.209
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3586 (17.07)
Highest Score (Z-score): 95.7397 (4.94)
Lowest Score (Z-score): -53.6715 (-3.81)
Finding symmetry equivalents...
Done
692 unique interpolated peaks in FTF
Storing points...
Done
692 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.310 0.975 0.473 96.4632 4.98
2 0.843 0.505 0.487 92.3869 4.75
3 0.351 0.498 0.501 78.2863 3.92
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 96.463163
2 92.386906
3 78.286255
4 77.091535
5 76.670321
6 76.621676
7 76.294183
8 76.221460
9 75.973009
10 73.988102
11 73.841601
12 73.594842
13 73.524535
14 73.071636
15 72.443687
16 71.821224
17 70.056684
18 70.023450
19 69.218295
20 69.121235
21 68.993962
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 30 TRIAL #4 of 5
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 30 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 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.310 0.975 0.473 +14.38 4.98 0 1 96.46/ 96.46
2 2 0.843 0.505 0.487 +10.21 4.75 10 1 92.39/ 92.39
3 3 0.351 0.498 0.501 +0.25 3.92 10 1 78.29/ 78.29
#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 $$
1 14.383817 1
2 10.209485 1
3 0.245915 1
$$
SET #10 of 30 TRIAL #5 of 5
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.3 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 39.4 134.8 134.2 FRAC 0.20 0.53 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 42.6706
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 194.294
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.49364 (18.05)
Highest Score (Z-score): 90.5619 (4.55)
Lowest Score (Z-score): -71.9273 (-4.46)
Finding symmetry equivalents...
Done
638 unique interpolated peaks in FTF
Storing points...
Done
638 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.647 0.996 0.483 90.6954 4.55
2 0.910 0.012 0.995 79.6344 3.94
3 0.664 0.490 0.491 78.0637 3.85
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 90.695437
2 79.634431
3 78.063684
4 77.050503
5 76.844222
6 73.994360
7 73.793689
8 72.794688
9 70.333862
10 69.864217
11 69.650817
12 69.450275
13 69.272319
14 69.248308
15 69.166200
16 67.861911
17 67.532433
18 67.359698
19 67.039123
20 66.929021
21 66.644023
22 66.574142
23 66.528406
24 66.488488
25 65.969764
26 65.863324
27 65.504013
28 65.375810
29 64.186761
30 63.980776
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 30 TRIAL #5 of 5
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 30 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.647 0.996 0.483 +15.09 4.55 0 1 90.70/ 90.70
2 4 0.661 0.487 0.491 +0.38 3.80 10 2 77.05/ 78.06
3 2 0.910 0.012 0.995 -8.16 3.94 14 2 79.63/ 79.63
#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 $$
1 15.094725 1
2 0.377238 2
3 -8.159256 2
$$
------------------------------
TRANSLATION FUNCTION #11 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.4 PAK=0 LLG=42
Set #11: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 315.4 43.5 314.8 autoMR
2 114.1 102.5 13.1 autoMR
SET #11 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 315.4 43.5 314.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.4 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
The LL gain with fixed solutions only is 41.9328
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.493
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.94214 (17.79)
Highest Score (Z-score): 89.0097 (4.73)
Lowest Score (Z-score): -75.6055 (-4.53)
Finding symmetry equivalents...
Done
613 unique interpolated peaks in FTF
Storing points...
Done
613 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.626 0.985 0.495 89.4052 4.75
2 0.604 0.969 0.484 83.9577 4.44
3 0.528 0.507 0.497 78.6658 4.14
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.405167
2 83.957745
3 78.665785
4 78.592451
5 78.104124
6 75.817891
7 72.715067
8 71.947284
9 71.911966
10 69.765937
11 69.128132
12 68.607970
13 68.287266
14 67.783358
15 67.420366
16 67.199734
17 66.943085
18 66.816083
19 66.576210
20 66.526181
21 66.371535
22 66.092508
23 63.968525
24 63.164661
25 63.088565
26 62.472960
27 62.219921
28 62.065479
29 61.974347
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 30 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 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.985 0.495 +7.10 4.75 0 2 89.41/ 89.41
2 3 0.528 0.507 0.497 -0.76 4.14 9 1 78.67/ 78.67
3 6 0.548 0.233 0.064 -4.35 3.98 14 1 75.82/ 75.82
#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 $$
1 7.100418 2
2 -0.761116 1
3 -4.354521 1
$$
SET #11 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 114.1 102.5 13.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.4 PAK=0 LLG=42
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 134.5 44.2 323.3 FRAC -0.40 0.03 -0.50 BFAC 0.00
The LL gain with fixed solutions only is 41.9328
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.369
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 1.3785 (17.72)
Highest Score (Z-score): 84.931 (4.72)
Lowest Score (Z-score): -59.155 (-3.42)
Finding symmetry equivalents...
Done
622 unique interpolated peaks in FTF
Storing points...
Done
622 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.824 0.196 0.815 85.1432 4.73
2 0.341 0.221 0.278 76.3043 4.23
3 0.056 0.356 0.050 71.8369 3.98
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.143178
2 76.304313
3 71.836873
4 71.632006
5 70.046252
6 66.787837
7 63.809547
8 63.765981
9 59.328836
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 30 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 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.824 0.196 0.815 +5.83 4.73 0 1 85.14/ 85.14
2 2 0.341 0.221 0.278 +2.43 4.23 15 1 76.30/ 76.30
3 4 0.056 0.356 0.050 -11.19 3.97 7 2 71.63/ 71.84
#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 $$
1 5.834498 1
2 2.425958 1
3 -11.190471 2
$$
------------------------------
TRANSLATION FUNCTION #12 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Set #12: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
This TF set has 6 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 131.7 126.3 21.3 autoMR
2 143.0 44.0 311.4 autoMR
3 138.0 42.0 320.9 autoMR
4 49.3 132.9 149.8 autoMR
5 243.5 67.4 188.0 autoMR
6 137.2 130.0 28.8 autoMR
SET #12 of 30 TRIAL #1 of 6
---------------------------
Search Euler = 131.7 126.3 21.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.436
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.41185 (17.71)
Highest Score (Z-score): 79.114 (4.11)
Lowest Score (Z-score): -67.1877 (-4.16)
Finding symmetry equivalents...
Done
670 unique interpolated peaks in FTF
Storing points...
Done
670 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.793 0.182 0.080 79.8132 4.15
2 0.567 0.531 0.015 75.1777 3.88
3 0.566 0.979 0.946 73.0202 3.76
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 79.813199
2 75.177717
3 73.020183
4 72.371011
5 71.850855
6 71.801696
7 70.940847
8 70.308130
9 69.187572
10 68.365360
11 67.988224
12 67.592055
13 67.323962
14 67.279956
15 67.034386
16 65.926792
17 65.492996
18 65.204772
19 64.870775
20 64.531778
21 63.651078
22 63.604861
23 63.201060
24 63.038162
25 62.803716
26 62.740185
27 62.313247
28 62.236291
29 61.934460
30 61.759953
31 61.582115
32 61.413857
33 61.313903
34 61.077664
35 60.866513
36 60.612337
37 60.585388
38 60.582759
39 60.504752
40 60.462971
41 60.031208
42 59.888727
43 59.533429
44 59.408578
45 59.391918
46 59.375569
47 58.653389
48 58.493084
49 58.490380
50 58.347603
51 58.162351
52 58.127226
53 57.700906
54 57.615406
55 57.338586
56 57.305288
57 57.115488
58 57.004193
59 56.986099
60 56.847307
61 56.800765
62 56.723917
63 56.650588
64 56.602404
65 56.586800
66 56.575550
67 56.565731
68 56.437112
69 56.419296
70 56.390749
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #1 of 6
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #1 of 6
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 6 0.302 0.935 0.739 +3.99 3.69 0 3 71.80/ 71.85
2 18 0.643 0.495 0.606 +0.01 3.32 12 3 65.20/ 65.20
3 2 0.567 0.531 0.015 -2.00 3.88 11 1 75.18/ 75.18
#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 $$
1 3.993086 3
2 0.010421 3
3 -1.999997 1
$$
SET #12 of 30 TRIAL #2 of 6
---------------------------
Search Euler = 143.0 44.0 311.4, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.329
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.21299 (17.49)
Highest Score (Z-score): 81.3488 (4.47)
Lowest Score (Z-score): -60.9979 (-3.67)
Finding symmetry equivalents...
Done
668 unique interpolated peaks in FTF
Storing points...
Done
668 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.927 0.520 0.488 83.3469 4.58
2 0.659 0.534 0.487 79.0082 4.33
3 0.654 0.531 0.486 78.9243 4.33
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 83.346868
2 79.008210
3 78.924291
4 73.221171
5 72.890756
6 70.829217
7 70.689117
8 70.529570
9 66.521233
10 66.404619
11 64.909413
12 64.886954
13 64.611942
14 64.351167
15 63.773100
16 63.604125
17 62.323454
18 62.296631
19 61.541828
20 61.515612
21 61.408125
22 60.836505
23 60.550033
24 59.532380
25 58.905710
26 58.744939
27 58.707748
28 58.700729
29 58.516738
30 58.473944
31 58.467748
32 58.255271
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #2 of 6
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #2 of 6
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.927 0.520 0.488 +8.85 4.58 0 1 83.35/ 83.35
2 2 0.659 0.534 0.487 +2.62 4.33 6 2 79.01/ 79.01
3 6 0.373 0.952 0.732 +2.58 3.87 10 2 70.83/ 70.83
#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 $$
1 8.849057 1
2 2.617143 2
3 2.584868 2
$$
SET #12 of 30 TRIAL #3 of 6
---------------------------
Search Euler = 138.0 42.0 320.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.047
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 1.61624 (17.56)
Highest Score (Z-score): 74.8746 (4.17)
Lowest Score (Z-score): -64.8135 (-3.78)
Finding symmetry equivalents...
Done
619 unique interpolated peaks in FTF
Storing points...
Done
619 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.648 0.532 0.494 76.2720 4.25
2 0.646 0.530 0.493 76.0879 4.24
3 0.363 0.946 0.734 71.5745 3.98
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.271976
2 76.087873
3 71.574452
4 71.313407
5 70.492642
6 70.388967
7 70.356097
8 69.248344
9 68.522285
10 68.307776
11 68.238629
12 67.241374
13 62.639364
14 62.555484
15 62.526008
16 61.226977
17 61.031908
18 60.903919
19 59.999653
20 59.772074
21 59.003236
22 58.806716
23 58.645875
24 58.636239
25 58.401670
26 58.219376
27 58.129137
28 58.004813
29 57.639739
30 57.460178
31 56.959554
32 56.508512
33 56.488831
34 55.686118
35 55.580431
36 55.521784
37 55.003041
38 54.430766
39 54.395856
40 54.149975
41 53.985780
42 53.749187
43 53.691914
44 53.534515
45 53.424096
46 53.353879
47 53.256271
48 53.209868
49 52.992226
50 52.974874
51 52.889190
52 52.854199
53 52.851354
54 52.715176
55 52.603100
56 52.554182
57 52.442971
58 52.358922
59 52.262499
60 52.259197
61 52.242079
62 52.029347
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #3 of 6
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #3 of 6
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.364 0.947 0.736 +1.58 3.97 0 2 71.31/ 71.57
2 1 0.648 0.532 0.494 -1.54 4.25 13 2 76.27/ 76.27
3 9 0.912 0.511 0.493 -3.08 3.81 10 2 68.52/ 68.52
#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 $$
1 1.577782 2
2 -1.535792 2
3 -3.080482 2
$$
SET #12 of 30 TRIAL #4 of 6
---------------------------
Search Euler = 49.3 132.9 149.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.676
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 6.50291 (17.27)
Highest Score (Z-score): 74.0702 (3.91)
Lowest Score (Z-score): -66.9884 (-4.26)
Finding symmetry equivalents...
Done
638 unique interpolated peaks in FTF
Storing points...
Done
638 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.385 1.000 0.981 75.6489 4.00
2 0.385 0.001 0.981 75.0813 3.97
3 0.275 0.023 0.483 72.9501 3.85
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.648942
2 75.081343
3 72.950057
4 72.814077
5 72.130135
6 72.026862
7 70.511482
8 70.230586
9 69.846789
10 69.772359
11 69.549793
12 69.490055
13 69.387184
14 69.298728
15 69.148658
16 69.148424
17 68.703424
18 67.585531
19 67.582883
20 67.529928
21 66.974694
22 66.264124
23 63.450973
24 63.376281
25 62.433614
26 61.906500
27 61.773464
28 61.549923
29 61.150893
30 60.915240
31 60.914034
32 60.910525
33 60.879660
34 60.819850
35 60.709750
36 60.706385
37 60.648690
38 60.467800
39 60.276850
40 60.112595
41 60.028455
42 59.927567
43 59.530648
44 59.483224
45 59.412795
46 59.067237
47 58.887894
48 58.265044
49 57.784286
50 57.444159
51 57.407458
52 57.283147
53 57.181931
54 57.096897
55 57.090665
56 57.062941
57 56.967989
58 56.926030
59 56.880503
60 56.833978
61 56.800888
62 56.655013
63 56.092909
64 56.088375
65 56.080607
66 55.590193
67 55.540824
68 55.180618
69 55.150307
70 55.111898
71 54.966071
72 54.755215
73 54.631907
74 54.607879
75 54.467440
76 54.429225
77 54.350381
78 54.327296
79 54.250019
80 54.152299
81 54.100164
82 54.081947
83 54.074634
84 54.044477
85 53.965404
86 53.826652
87 53.820106
88 53.476900
89 53.475550
90 53.464710
91 53.448124
92 53.442716
93 53.322342
94 53.211231
95 53.193092
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #4 of 6
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #4 of 6
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.670 0.675 0.273 -3.08 3.79 0 2 72.03/ 72.13
2 14 0.832 0.491 0.488 -4.53 3.64 9 2 69.30/ 69.49
3 1 0.385 1.000 0.981 -8.39 4.00 13 2 75.65/ 75.65
#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 $$
1 -3.084884 2
2 -4.528158 2
3 -8.389302 2
$$
SET #12 of 30 TRIAL #5 of 6
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 184.584
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 5.3426 (17.25)
Highest Score (Z-score): 78.369 (4.23)
Lowest Score (Z-score): -60.6702 (-3.83)
Finding symmetry equivalents...
Done
645 unique interpolated peaks in FTF
Storing points...
Done
645 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.934 0.002 0.498 78.4488 4.24
2 0.495 0.504 0.488 73.9276 3.98
3 0.431 0.520 0.014 72.8573 3.91
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.448822
2 73.927563
3 72.857259
4 71.624194
5 71.375918
6 70.949050
7 70.634912
8 70.594891
9 70.576833
10 70.507838
11 68.542300
12 68.395170
13 68.034188
14 68.013915
15 67.552607
16 67.237742
17 67.059548
18 67.022903
19 66.803790
20 66.547629
21 64.691557
22 64.579045
23 64.557547
24 64.273112
25 63.280010
26 63.069258
27 62.605323
28 61.665726
29 60.714198
30 60.455099
31 60.393350
32 60.384192
33 60.233247
34 60.177510
35 59.137378
36 58.630892
37 58.500966
38 58.030101
39 57.686063
40 57.602927
41 57.170225
42 56.996046
43 56.982519
44 56.866061
45 56.808527
46 56.636886
47 56.517557
48 56.421180
49 55.744235
50 55.399949
51 55.271768
52 55.015348
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #5 of 6
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #5 of 6
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.934 0.002 0.498 +6.32 4.24 0 1 78.45/ 78.45
2 4 0.444 0.007 0.487 +1.41 3.84 10 3 71.62/ 71.62
3 3 0.431 0.520 0.014 +1.40 3.91 14 1 72.86/ 72.86
#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 $$
1 6.320032 1
2 1.406428 3
3 1.398889 1
$$
SET #12 of 30 TRIAL #6 of 6
---------------------------
Search Euler = 137.2 130.0 28.8, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.9 TFZ=5.5 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 226.4 49.6 214.5 FRAC -0.12 0.51 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 41.3246
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 181.685
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.73532 (17.71)
Highest Score (Z-score): 74.946 (4.02)
Lowest Score (Z-score): -65.9437 (-3.93)
Finding symmetry equivalents...
Done
613 unique interpolated peaks in FTF
Storing points...
Done
613 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.576 0.542 0.020 76.1838 4.09
2 0.576 0.543 0.021 75.9982 4.08
3 0.293 0.904 0.730 75.4225 4.05
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.183766
2 75.998232
3 75.422539
4 74.717255
5 73.832904
6 72.043055
7 67.276609
8 67.119519
9 66.948115
10 66.799776
11 66.492554
12 65.880131
13 65.789978
14 65.562939
15 65.238291
16 65.234091
17 64.366845
18 63.598227
19 63.574638
20 63.559258
21 63.297752
22 63.183903
23 62.192773
24 62.013935
25 61.958908
26 61.860811
27 61.667462
28 61.511640
29 60.940470
30 60.839630
31 60.246195
32 59.777559
33 59.379749
34 58.617486
35 58.441860
36 58.431343
37 57.910195
38 57.795460
39 57.405499
40 57.107596
41 57.053284
42 56.917829
43 56.865431
44 56.791722
45 56.640078
46 56.550751
47 56.029305
48 55.950585
49 55.583183
50 55.463943
51 54.772384
52 54.739618
53 54.189752
54 53.869622
55 53.851326
56 53.788274
57 53.747699
58 53.705591
59 53.670852
60 53.547554
61 53.456962
62 53.286158
63 53.218658
64 52.969750
65 52.865294
66 52.841002
67 52.762128
68 52.681413
69 52.662011
70 52.638678
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 30 TRIAL #6 of 6
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 30 TRIAL #6 of 6
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.662 0.511 0.622 +5.00 3.96 0 1 73.83/ 73.83
2 3 0.293 0.904 0.730 +3.83 4.05 11 2 75.42/ 75.42
3 1 0.576 0.542 0.020 +0.31 4.09 11 2 76.18/ 76.18
#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 $$
1 4.998251 1
2 3.831416 2
3 0.310353 2
$$
------------------------------
TRANSLATION FUNCTION #13 OF 30
------------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16 RFZ=3.7 TFZ=5.4 PAK=0 LLG=41
Set #13: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 243.5 67.4 188.0 autoMR
2 59.9 73.5 186.5 autoMR
SET #13 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 243.5 67.4 188.0, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16 RFZ=3.7 TFZ=5.4 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
The LL gain with fixed solutions only is 40.8674
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 197.705
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5446 (16.61)
Highest Score (Z-score): 99.9397 (5.26)
Lowest Score (Z-score): -50.7936 (-3.81)
Finding symmetry equivalents...
Done
673 unique interpolated peaks in FTF
Storing points...
Done
673 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.044 0.028 0.525 100.813 5.31
2 0.649 0.313 0.220 80.937 4.12
3 0.648 0.312 0.220 80.804 4.11
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.813452
2 80.936923
3 80.803998
4 78.886952
5 78.883667
6 77.666775
7 75.525384
8 75.425297
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 30 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 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.044 0.028 0.525 +9.83 5.31 0 1 100.81/100.81
2 2 0.649 0.313 0.220 +1.52 4.12 13 2 80.94/ 80.94
3 8 0.533 0.619 0.871 +1.07 3.78 12 1 75.43/ 75.43
#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 $$
1 9.834623 1
2 1.519728 2
3 1.071910 1
$$
SET #13 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 59.9 73.5 186.5, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=16 RFZ=3.7 TFZ=5.4 PAK=0 LLG=41
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 49.3 80.2 182.6 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 321.1 47.3 317.5 FRAC 0.01 -0.01 -0.48 BFAC 0.00
The LL gain with fixed solutions only is 40.8674
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.889797 (18.42)
Highest Score (Z-score): 75.5801 (4.06)
Lowest Score (Z-score): -104.952 (-5.75)
Finding symmetry equivalents...
Done
710 unique interpolated peaks in FTF
Storing points...
Done
710 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.607 0.916 0.115 77.2190 4.14
2 0.201 0.077 0.053 76.3523 4.10
3 0.198 0.076 0.051 76.2881 4.09
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.219011
2 76.352317
3 76.288148
4 75.506774
5 74.574819
6 74.229466
7 71.158750
8 70.957680
9 66.322318
10 66.170377
11 65.347400
12 65.229961
13 64.817597
14 62.479015
15 62.432654
16 60.860042
17 60.499735
18 60.083416
19 60.059881
20 59.672129
21 59.619421
22 58.943427
23 58.809757
24 58.775033
25 58.566799
26 58.176228
27 57.853311
28 57.412175
29 57.337196
30 57.121998
31 56.781432
32 56.588066
33 56.576154
34 56.574705
35 56.479484
36 56.433680
37 56.419463
38 56.324696
39 55.461313
40 55.207903
41 54.720335
42 54.013043
43 53.907507
44 53.801074
45 53.675741
46 53.527602
47 53.403710
48 53.240566
49 53.158838
50 53.075422
51 53.068027
52 53.009251
53 52.984949
54 52.931061
55 52.895156
56 52.762466
57 52.699246
58 52.642098
59 52.603712
60 52.578324
61 52.566627
62 52.511534
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 30 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 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.739 0.502 0.005 -11.74 4.00 0 2 74.57/ 74.57
2 1 0.607 0.916 0.115 -14.97 4.14 10 1 77.22/ 77.22
3 4 0.226 0.499 0.508 -17.48 4.05 16 1 75.51/ 75.51
#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 $$
1 -11.743772 2
2 -14.969783 1
3 -17.477306 1
$$
------------------------------
TRANSLATION FUNCTION #14 OF 30
------------------------------
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.9 TFZ=5.3 PAK=0 LLG=40
Set #14: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.0 67.4 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
SET #14 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.9 TFZ=5.3 PAK=0 LLG=40
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 235.0 67.4 195.6 FRAC 0.30 0.01 0.51 BFAC 0.00
The LL gain with fixed solutions only is 39.9527
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.632
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5959 (17.24)
Highest Score (Z-score): 93.9082 (4.72)
Lowest Score (Z-score): -52.6233 (-3.78)
Finding symmetry equivalents...
Done
702 unique interpolated peaks in FTF
Storing points...
Done
702 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.122 0.483 0.513 95.7968 4.83
2 0.911 0.501 0.495 92.5922 4.64
3 0.910 0.500 0.494 92.2059 4.62
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 95.796796
2 92.592235
3 92.205865
4 86.860958
5 82.459566
6 79.971654
7 79.303506
8 75.916595
9 75.516234
10 75.299375
11 75.293558
12 75.243509
13 74.852185
14 74.836817
15 74.821301
16 74.752326
17 73.899334
18 73.856255
19 73.667780
20 73.275747
21 73.108132
22 72.623828
23 72.530884
24 72.498331
25 71.881527
26 71.713809
27 71.381457
28 71.282136
29 69.779082
30 69.555326
31 69.371093
32 69.179891
33 69.179236
34 69.099258
35 69.049107
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 30 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 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.122 0.483 0.513 +15.08 4.83 0 1 95.80/ 95.80
2 3 0.910 0.500 0.494 +8.72 4.62 5 2 92.21/ 92.59
3 4 0.460 0.505 0.005 -2.24 4.31 14 1 86.86/ 86.86
#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 $$
1 15.081128 1
2 8.721677 2
3 -2.242085 1
$$
------------------------------
TRANSLATION FUNCTION #15 OF 30
------------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=5.5 TFZ=4.7 PAK=0 LLG=40
Set #15: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 320.5 43.2 316.2 autoMR
SET #15 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=5.5 TFZ=4.7 PAK=0 LLG=40
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 61.7 78.6 189.1 FRAC -0.19 -0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 38.8999
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 191.257
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.77258 (18.30)
Highest Score (Z-score): 76.2934 (4.02)
Lowest Score (Z-score): -79.5999 (-4.50)
Finding symmetry equivalents...
Done
743 unique interpolated peaks in FTF
Storing points...
Done
743 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.449 0.991 0.862 77.1107 4.06
2 0.383 0.302 0.878 75.6080 3.98
3 0.383 0.302 0.877 75.3607 3.97
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.110676
2 75.607993
3 75.360726
4 74.299200
5 73.655122
6 73.193551
7 68.818445
8 66.363814
9 66.273421
10 66.195685
11 65.724175
12 65.519729
13 65.434330
14 63.853861
15 63.817633
16 63.002380
17 62.450123
18 62.011260
19 61.859914
20 61.496308
21 61.300021
22 61.189838
23 61.108558
24 61.087748
25 61.004329
26 60.757166
27 60.668660
28 60.448018
29 60.341365
30 60.047677
31 59.615092
32 59.081253
33 58.848256
34 58.329409
35 58.304149
36 58.293834
37 58.140526
38 58.079700
39 58.007650
40 57.955094
41 57.770533
42 57.757403
43 57.255489
44 56.750266
45 56.711847
46 56.553115
47 56.502526
48 56.275824
49 56.180383
50 55.829446
51 55.601844
52 55.572134
53 55.527311
54 55.382245
55 55.365339
56 54.915194
57 54.897039
58 54.768541
59 54.762449
60 54.757813
61 54.737804
62 54.698184
63 54.488469
64 54.435589
65 54.414342
66 54.321376
67 54.153490
68 54.010506
69 53.662747
70 53.626846
71 53.460203
72 53.441164
73 53.032670
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 30 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 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.449 0.991 0.862 -5.87 4.06 0 1 77.11/ 77.11
2 6 0.985 0.147 0.117 -10.57 3.85 11 3 73.19/ 73.66
3 22 0.902 0.455 0.070 -11.77 3.19 10 3 61.19/ 61.19
#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 $$
1 -5.871636 1
2 -10.565382 3
3 -11.767163 3
$$
------------------------------
TRANSLATION FUNCTION #16 OF 30
------------------------------
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=4.7 PAK=0 LLG=39
Set #16: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
This TF set has 3 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 320.5 43.2 316.2 autoMR
2 313.0 47.9 323.5 autoMR
3 315.6 40.4 325.5 autoMR
SET #16 of 30 TRIAL #1 of 3
---------------------------
Search Euler = 320.5 43.2 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=4.7 PAK=0 LLG=39
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 39.6859
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 193.18
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.80472 (17.87)
Highest Score (Z-score): 76.6259 (3.74)
Lowest Score (Z-score): -65.6819 (-4.22)
Finding symmetry equivalents...
Done
680 unique interpolated peaks in FTF
Storing points...
Done
680 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.374 0.289 0.882 77.8820 3.81
2 0.373 0.288 0.882 77.5388 3.79
3 0.974 0.138 0.119 76.0468 3.71
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.881994
2 77.538753
3 76.046845
4 75.428224
5 75.326147
6 74.054057
7 73.879687
8 73.822109
9 72.357320
10 71.969774
11 71.796179
12 71.397624
13 70.832673
14 70.796965
15 70.793972
16 70.774130
17 70.370986
18 69.568312
19 69.392827
20 68.845116
21 68.786071
22 68.548889
23 68.388701
24 68.308444
25 67.180494
26 66.737342
27 66.654194
28 66.406804
29 66.326992
30 66.265392
31 65.920680
32 65.919400
33 65.850166
34 65.617200
35 65.534298
36 64.902107
37 64.582886
38 64.441234
39 64.372033
40 64.002463
41 63.996738
42 63.602159
43 63.180236
44 63.170478
45 63.086619
46 62.203947
47 61.797619
48 61.456235
49 61.239638
50 60.911861
51 60.708199
52 60.539830
53 60.173769
54 59.662959
55 59.659720
56 59.513842
57 59.150023
58 59.100913
59 59.099962
60 58.978861
61 58.930063
62 58.917775
63 58.784887
64 58.602231
65 58.562406
66 58.544045
67 58.491221
68 58.484244
69 58.404159
70 58.358861
71 58.298148
72 58.048667
73 58.013403
74 57.963547
75 57.902509
76 57.870049
77 57.835349
78 57.760598
79 57.710561
80 57.566757
81 57.536380
82 57.367445
83 57.333849
84 57.300110
85 57.242315
86 57.153196
87 57.040018
88 56.872165
89 56.793623
90 56.722038
91 56.714425
92 56.693038
93 56.664356
94 56.466336
95 56.376488
96 56.299907
97 56.274074
98 56.249752
99 55.980934
100 55.924019
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 30 TRIAL #1 of 3
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 30 TRIAL #1 of 3
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 12 0.999 0.657 0.644 -1.19 3.45 0 3 71.40/ 71.40
2 5 0.445 0.977 0.863 -5.34 3.67 9 1 75.33/ 75.33
3 13 0.135 0.622 0.793 -5.55 3.41 5 2 70.83/ 70.83
#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 $$
1 -1.185549 3
2 -5.338169 1
3 -5.551325 2
$$
SET #16 of 30 TRIAL #2 of 3
---------------------------
Search Euler = 313.0 47.9 323.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=4.7 PAK=0 LLG=39
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 39.6859
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.021
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6382 (17.43)
Highest Score (Z-score): 80.0647 (3.98)
Lowest Score (Z-score): -59.6989 (-4.03)
Finding symmetry equivalents...
Done
718 unique interpolated peaks in FTF
Storing points...
Done
718 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.133 0.119 81.2141 4.05
2 0.964 0.133 0.119 80.7662 4.02
3 0.132 0.616 0.774 75.0053 3.69
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.214059
2 80.766197
3 75.005278
4 74.891825
5 72.908395
6 72.862910
7 72.747040
8 72.448773
9 72.379166
10 71.386218
11 71.255396
12 71.015957
13 70.712133
14 69.752474
15 69.407052
16 68.941229
17 68.916810
18 67.771564
19 67.737992
20 67.607071
21 67.540334
22 67.466294
23 67.256051
24 67.242450
25 67.010800
26 66.766874
27 66.429477
28 65.689881
29 65.356785
30 65.310419
31 65.182400
32 65.115937
33 65.051225
34 64.874530
35 64.197266
36 64.049659
37 63.715023
38 63.075707
39 63.072865
40 62.213040
41 62.070278
42 61.928903
43 61.764546
44 61.692701
45 61.432712
46 61.361004
47 61.356123
48 60.401107
49 60.308477
50 59.539201
51 59.446804
52 59.188162
53 59.102019
54 58.971554
55 58.809965
56 58.708413
57 58.705153
58 58.611229
59 58.603953
60 58.512696
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 30 TRIAL #2 of 3
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 30 TRIAL #2 of 3
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.133 0.119 -1.32 4.05 0 2 81.21/ 81.21
2 21 0.040 0.902 0.985 -3.00 3.26 6 1 67.54/ 67.54
3 9 0.934 0.441 0.463 -3.61 3.54 10 1 72.38/ 72.38
#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 $$
1 -1.320000 2
2 -3.002554 1
3 -3.607583 1
$$
SET #16 of 30 TRIAL #3 of 3
---------------------------
Search Euler = 315.6 40.4 325.5, Ensemble = autoMR
ANNOTATION: RFZ=4.4 TFZ=* PAK=0 LLG=17 RFZ=5.3 TFZ=4.7 PAK=0 LLG=39
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 237.0 60.9 193.9 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 62.2 79.9 188.8 FRAC -0.20 -0.54 0.00 BFAC 0.00
The LL gain with fixed solutions only is 39.6859
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 191.295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.96103 (17.67)
Highest Score (Z-score): 74.7221 (4.06)
Lowest Score (Z-score): -73.461 (-4.33)
Finding symmetry equivalents...
Done
670 unique interpolated peaks in FTF
Storing points...
Done
670 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.292 0.970 0.490 74.9014 4.07
2 0.159 0.641 0.791 72.1336 3.92
3 0.010 0.668 0.652 72.0777 3.91
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 74.901375
2 72.133649
3 72.077715
4 71.178755
5 69.774051
6 69.575500
7 69.381657
8 69.348453
9 69.338224
10 68.490487
11 68.365126
12 68.223791
13 67.161999
14 66.846744
15 65.978700
16 65.748776
17 65.278076
18 65.210274
19 65.188603
20 64.971684
21 62.399898
22 61.868200
23 61.821175
24 61.787203
25 61.159664
26 60.982853
27 60.504451
28 60.347938
29 59.248289
30 59.068755
31 59.044161
32 59.030902
33 58.763206
34 57.249708
35 56.818628
36 56.353129
37 56.214211
38 56.177888
39 56.107471
40 55.932674
41 55.917211
42 55.696371
43 55.589933
44 55.545586
45 55.477093
46 55.339524
47 55.214712
48 55.157832
49 54.983659
50 54.880289
51 54.738068
52 54.247330
53 54.243726
54 53.893134
55 53.876493
56 53.457863
57 53.420729
58 53.365556
59 53.056252
60 52.966278
61 52.733426
62 52.691332
63 52.672549
64 52.422386
65 51.577705
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 30 TRIAL #3 of 3
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 30 TRIAL #3 of 3
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-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 0.159 0.641 0.791 -3.71 3.92 0 1 72.13/ 72.13
2 3 0.010 0.668 0.652 -5.28 3.91 5 5 72.08/ 72.08
3 13 0.383 0.309 0.899 -5.76 3.63 11 2 67.16/ 67.16
#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 $$
1 -3.714093 1
2 -5.275746 5
3 -5.755181 2
$$
------------------------------
TRANSLATION FUNCTION #17 OF 30
------------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=5.3 PAK=0 LLG=38
Set #17: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 59.9 73.5 186.5 autoMR
2 55.8 70.8 196.0 autoMR
SET #17 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 59.9 73.5 186.5, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=5.3 PAK=0 LLG=38
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
The LL gain with fixed solutions only is 38.0364
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.335
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -1.52127 (18.49)
Highest Score (Z-score): 80.2156 (4.42)
Lowest Score (Z-score): -74.1565 (-3.93)
Finding symmetry equivalents...
Done
683 unique interpolated peaks in FTF
Storing points...
Done
683 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.285 0.977 0.507 81.3317 4.48
2 0.284 0.975 0.506 81.1022 4.47
3 0.931 0.873 0.738 73.8489 4.08
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.331651
2 81.102249
3 73.848890
4 73.403985
5 72.992155
6 72.518564
7 72.173556
8 71.676643
9 68.902409
10 67.635916
11 67.342307
12 67.087441
13 66.435189
14 66.341404
15 65.567996
16 64.442271
17 63.642326
18 63.595779
19 63.340603
20 63.044887
21 62.986419
22 62.617599
23 62.450188
24 61.587598
25 61.230380
26 60.933471
27 60.317540
28 60.221922
29 58.621820
30 58.014082
31 57.425223
32 57.383338
33 57.288001
34 56.742357
35 56.335423
36 55.688684
37 55.414242
38 55.278937
39 55.037056
40 55.008647
41 54.733570
42 54.618157
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 30 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 2 0.284 0.975 0.506 +9.47 4.47 0 2 81.10/ 81.33
2 4 0.928 0.871 0.736 -5.99 4.05 10 2 73.40/ 73.85
3 14 0.805 0.973 0.522 -6.46 3.67 10 2 66.34/ 67.09
#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 $$
1 9.473862 2
2 -5.994278 2
3 -6.456444 2
$$
SET #17 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.7 TFZ=5.3 PAK=0 LLG=38
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 115.8 106.5 8.5 FRAC -0.35 -0.53 0.01 BFAC 0.00
The LL gain with fixed solutions only is 38.0364
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 190.72
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 3.40524 (17.30)
Highest Score (Z-score): 77.6999 (4.30)
Lowest Score (Z-score): -59.4471 (-3.63)
Finding symmetry equivalents...
Done
688 unique interpolated peaks in FTF
Storing points...
Done
688 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.610 0.137 0.281 78.1321 4.32
2 0.270 0.969 0.495 75.0335 4.14
3 0.270 0.967 0.494 74.5208 4.11
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 78.132057
2 75.033516
3 74.520765
4 71.801439
5 70.572224
6 69.393669
7 68.681845
8 68.294515
9 68.112133
10 68.051996
11 67.557502
12 66.633950
13 66.619663
14 66.197717
15 66.174316
16 65.735016
17 65.553820
18 65.296279
19 65.264135
20 64.696215
21 64.313957
22 64.183971
23 64.059580
24 63.653428
25 63.408650
26 63.189688
27 61.600938
28 61.185899
29 60.583148
30 60.396093
31 59.170424
32 59.055072
33 57.493064
34 57.399305
35 56.264990
36 54.595974
37 54.249116
38 54.079370
39 53.966344
40 53.851432
41 53.849124
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 30 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.610 0.137 0.281 +1.11 4.32 0 1 78.13/ 78.13
2 4 0.544 0.443 0.957 -5.24 3.95 12 1 71.80/ 71.80
3 3 0.270 0.967 0.494 -5.92 4.11 9 2 74.52/ 75.03
#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 $$
1 1.113809 1
2 -5.240514 1
3 -5.924894 2
$$
------------------------------
TRANSLATION FUNCTION #18 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.2 PAK=0 LLG=38
Set #18: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -0.00 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 297.6 104.2 9.1 autoMR
2 294.1 99.9 3.3 autoMR
SET #18 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.2 PAK=0 LLG=38
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 37.3587
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -0.253899 (18.10)
Highest Score (Z-score): 87.7549 (4.86)
Lowest Score (Z-score): -80.051 (-4.41)
Finding symmetry equivalents...
Done
667 unique interpolated peaks in FTF
Storing points...
Done
667 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.703 0.004 0.985 89.6673 4.97
2 0.702 0.003 0.985 89.5080 4.96
3 0.791 0.511 0.476 76.1034 4.22
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 89.667315
2 89.507962
3 76.103448
4 72.976954
5 67.451347
6 66.857348
7 66.746706
8 66.706013
9 66.440299
10 65.779814
11 64.513281
12 64.409570
13 63.419549
14 63.160379
15 61.903533
16 61.701817
17 61.562996
18 61.007328
19 60.966451
20 60.628660
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 30 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 3 0.791 0.511 0.476 -0.22 4.22 0 1 76.10/ 76.10
2 1 0.703 0.004 0.985 -7.15 4.97 14 2 89.67/ 89.67
3 5 0.896 0.510 0.511 -9.60 3.74 2 2 67.45/ 67.45
#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 $$
1 -0.217709 1
2 -7.154475 2
3 -9.595623 2
$$
SET #18 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=4.3 TFZ=4.2 PAK=0 LLG=38
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 48.0 132.2 153.6 FRAC -0.21 -0.52 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 37.3587
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.369
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -1.3618 (18.16)
Highest Score (Z-score): 80.8561 (4.53)
Lowest Score (Z-score): -82.0763 (-4.44)
Finding symmetry equivalents...
Done
681 unique interpolated peaks in FTF
Storing points...
Done
681 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.704 0.003 0.974 81.6105 4.57
2 0.964 0.967 1.000 79.0477 4.43
3 0.938 0.952 0.974 76.8254 4.31
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 81.610494
2 79.047734
3 76.825421
4 74.003701
5 68.555585
6 68.134996
7 67.979325
8 66.694569
9 66.691223
10 65.231954
11 60.154998
12 59.624278
13 59.605591
14 59.044494
15 58.806026
16 58.787930
17 58.728726
18 58.053042
19 57.277116
20 57.059427
21 57.017664
22 56.924227
23 56.878007
24 56.838928
25 56.798320
26 55.459954
27 55.421980
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 30 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 0.704 0.003 0.974 -7.85 4.57 0 1 81.61/ 81.61
2 7 0.884 0.489 0.022 -10.75 3.82 9 4 67.98/ 68.56
3 2 0.964 0.967 1.000 -13.60 4.43 6 4 79.05/ 79.05
#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 $$
1 -7.846062 1
2 -10.746579 4
3 -13.603234 4
$$
------------------------------
TRANSLATION FUNCTION #19 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=37
Set #19: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 297.6 104.2 9.1 autoMR
2 294.1 99.9 3.3 autoMR
SET #19 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 297.6 104.2 9.1, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=37
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 37.4045
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.28668 (17.73)
Highest Score (Z-score): 79.8169 (4.37)
Lowest Score (Z-score): -74.5836 (-4.34)
Finding symmetry equivalents...
Done
709 unique interpolated peaks in FTF
Storing points...
Done
709 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.717 0.021 0.977 80.3815 4.41
2 0.716 0.021 0.976 80.3643 4.40
3 0.658 0.998 0.479 75.0604 4.11
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.381476
2 80.364339
3 75.060429
4 72.700928
5 70.014838
6 67.111256
7 66.262556
8 64.290530
9 63.436251
10 62.137282
11 62.094833
12 61.025542
13 60.371712
14 59.758989
15 59.456085
16 59.442861
17 59.143827
18 58.502395
19 57.631742
20 57.522928
21 57.294041
22 57.272651
23 57.224988
24 57.115329
25 57.059153
26 57.040017
27 56.947756
28 56.810403
29 56.549130
30 56.127435
31 55.897060
32 55.706419
33 55.607993
34 55.517598
35 55.505476
36 55.499743
37 55.405922
38 55.016004
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 30 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 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.658 0.998 0.479 -7.85 4.11 0 1 75.06/ 75.06
2 1 0.717 0.021 0.977 -8.45 4.41 13 2 80.38/ 80.38
3 5 0.823 0.529 0.481 -9.16 3.82 10 1 70.01/ 70.01
#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 $$
1 -7.851402 1
2 -8.446296 2
3 -9.160128 1
$$
SET #19 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 294.1 99.9 3.3, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.6 TFZ=4.2 PAK=0 LLG=37
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 30.8 44.0 223.8 FRAC -0.14 -0.52 -0.02 BFAC 0.00
The LL gain with fixed solutions only is 37.4045
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.834
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 1.22049 (17.82)
Highest Score (Z-score): 77.6079 (4.29)
Lowest Score (Z-score): -72.6189 (-4.14)
Finding symmetry equivalents...
Done
736 unique interpolated peaks in FTF
Storing points...
Done
736 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.846 0.501 0.984 77.9152 4.30
2 0.717 0.022 0.970 70.4134 3.88
3 0.719 0.024 0.970 70.2541 3.87
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.915227
2 70.413422
3 70.254122
4 68.499154
5 67.450341
6 66.617898
7 66.528014
8 66.371431
9 64.464122
10 64.321847
11 63.396838
12 63.128127
13 61.884829
14 61.877684
15 61.721884
16 61.696207
17 61.551462
18 61.538314
19 61.151345
20 60.281276
21 60.073940
22 59.965206
23 59.414373
24 59.391086
25 58.719543
26 58.712128
27 58.582043
28 58.430062
29 58.246634
30 58.153564
31 58.081066
32 57.407987
33 57.328055
34 57.281883
35 57.138914
36 56.521127
37 55.869183
38 55.805186
39 55.671079
40 55.462728
41 55.396954
42 55.297013
43 55.205154
44 55.117256
45 55.061534
46 54.877219
47 54.291935
48 54.280385
49 53.880538
50 53.750049
51 53.748954
52 53.744472
53 53.424992
54 53.254623
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 30 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.085 0.140 0.059 -8.57 3.72 0 1 67.45/ 67.45
2 12 0.831 0.527 0.483 -12.81 3.47 15 2 63.13/ 63.40
3 3 0.719 0.024 0.970 -12.99 3.87 7 3 70.25/ 70.41
#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 $$
1 -8.571685 1
2 -12.810105 2
3 -12.992562 3
$$
------------------------------
TRANSLATION FUNCTION #20 OF 30
------------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.4 TFZ=6.0 PAK=0 LLG=36
Set #20: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.9 109.4 15.7 FRAC -0.32 0.00 -0.51 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
SET #20 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.4 TFZ=6.0 PAK=0 LLG=36
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 124.9 109.4 15.7 FRAC -0.32 0.00 -0.51 BFAC 0.00
The LL gain with fixed solutions only is 35.9746
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 199.988
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.66977 (17.49)
Highest Score (Z-score): 92.2981 (4.72)
Lowest Score (Z-score): -70.1336 (-4.56)
Finding symmetry equivalents...
Done
631 unique interpolated peaks in FTF
Storing points...
Done
631 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.820 0.493 0.997 93.8158 4.81
2 0.865 0.978 0.958 83.8443 4.24
3 0.866 0.978 0.959 83.7977 4.24
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 93.815751
2 83.844346
3 83.797681
4 82.956842
5 76.523239
6 76.259968
7 76.099512
8 75.693221
9 73.171256
10 72.263206
11 72.145841
12 71.120219
13 71.085583
14 70.827771
15 70.107481
16 69.902290
17 69.565569
18 69.473789
19 68.309469
20 68.183752
21 67.768975
22 67.470487
23 67.429903
24 67.281547
25 67.241623
26 66.752581
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 30 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 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.820 0.493 0.997 +17.51 4.81 0 1 93.82/ 93.82
2 4 0.594 0.519 0.973 +10.66 4.19 5 1 82.96/ 82.96
3 2 0.865 0.978 0.958 +2.66 4.24 10 2 83.84/ 83.84
#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 $$
1 17.512302 1
2 10.655114 1
3 2.664190 2
$$
------------------------------
TRANSLATION FUNCTION #21 OF 30
------------------------------
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.1 TFZ=4.7 PAK=0 LLG=35
Set #21: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 335.9 152.7 64.2 FRAC -0.61 -0.31 -0.01 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 138.0 42.0 320.9 autoMR
SET #21 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 138.0 42.0 320.9, Ensemble = autoMR
ANNOTATION: RFZ=5.1 TFZ=* PAK=0 LLG=26 RFZ=3.1 TFZ=4.7 PAK=0 LLG=35
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 61.2 72.5 190.4 FRAC 0.00 0.01 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 335.9 152.7 64.2 FRAC -0.61 -0.31 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 35.0455
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -6.7793 (18.46)
Highest Score (Z-score): 76.1784 (4.49)
Lowest Score (Z-score): -81.4773 (-4.05)
Finding symmetry equivalents...
Done
691 unique interpolated peaks in FTF
Storing points...
Done
691 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.008 0.501 76.4689 4.51
2 0.369 0.719 0.895 62.5547 3.76
3 0.368 0.720 0.895 62.0934 3.73
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.468851
2 62.554711
3 62.093444
4 59.984390
5 59.876132
6 58.927198
7 58.222392
8 57.928982
9 57.717782
10 55.679648
11 55.363272
12 53.516332
13 53.498613
14 53.403601
15 53.204536
16 52.961733
17 52.772651
18 52.648589
19 52.422589
20 52.386329
21 52.210762
22 51.769604
23 51.638290
24 51.591549
25 51.403730
26 50.627764
27 50.621021
28 50.447630
29 50.446180
30 50.392115
31 50.300306
32 50.146302
33 50.116089
34 49.941183
35 49.699111
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 30 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 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.372 0.008 0.501 -6.34 4.51 0 1 76.47/ 76.47
2 8 0.605 0.033 0.502 -15.68 3.50 5 3 57.93/ 57.93
3 7 0.722 0.161 0.795 -20.45 3.52 9 1 58.22/ 58.22
#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 $$
1 -6.337026 1
2 -15.676092 3
3 -20.447317 1
$$
------------------------------
TRANSLATION FUNCTION #22 OF 30
------------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.2 TFZ=4.9 PAK=0 LLG=34
Set #22: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
2 55.8 70.8 196.0 autoMR
SET #22 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.2 TFZ=4.9 PAK=0 LLG=34
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 BFAC 0.00
The LL gain with fixed solutions only is 34.7065
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.272
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.96141 (18.39)
Highest Score (Z-score): 71.0563 (3.70)
Lowest Score (Z-score): -75.4556 (-4.26)
Finding symmetry equivalents...
Done
642 unique interpolated peaks in FTF
Storing points...
Done
642 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.774 0.504 0.005 71.8452 3.75
2 0.776 0.499 0.004 71.4490 3.72
3 0.776 0.492 1.000 71.4038 3.72
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 71.845188
2 71.449009
3 71.403799
4 70.512256
5 70.425052
6 70.008213
7 69.380819
8 69.151284
9 68.431204
10 68.337082
11 67.301328
12 66.662116
13 66.381551
14 66.018060
15 65.932091
16 65.427284
17 65.065379
18 65.027650
19 64.932844
20 64.853830
21 64.839756
22 64.800422
23 64.252503
24 64.157428
25 64.005413
26 63.233830
27 62.994187
28 62.674041
29 62.336640
30 62.233965
31 62.206981
32 62.206185
33 62.154663
34 61.810915
35 61.808662
36 61.609625
37 61.547546
38 61.364289
39 61.222625
40 60.732873
41 60.491775
42 60.484344
43 59.796937
44 59.216658
45 58.530321
46 58.124417
47 57.942146
48 57.085170
49 56.878316
50 56.715176
51 56.692794
52 56.676682
53 56.544275
54 56.508627
55 56.506604
56 56.459828
57 56.323185
58 56.081480
59 55.898157
60 55.788282
61 55.690729
62 55.555122
63 55.263096
64 54.848483
65 54.496601
66 54.360132
67 54.320095
68 54.224512
69 54.146634
70 53.834016
71 53.734151
72 53.406912
73 53.274954
74 53.196690
75 53.111413
76 53.071873
77 52.978497
78 52.743282
79 52.713922
80 52.552382
81 52.453232
82 52.249347
83 52.128463
84 52.066698
85 51.844004
86 51.601048
87 51.579119
88 51.531376
89 51.390981
90 51.337185
91 50.780920
92 50.768610
93 50.700701
94 50.567305
95 50.428061
96 50.199675
97 50.132017
98 50.075385
99 49.772358
100 49.586023
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 30 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 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 10 0.732 0.760 0.421 -14.00 3.55 0 2 68.34/ 68.43
2 8 0.554 0.005 0.501 -14.83 3.60 8 1 69.15/ 69.15
3 7 0.677 0.982 0.976 -15.36 3.61 14 1 69.38/ 69.38
#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 $$
1 -14.003239 2
2 -14.828397 1
3 -15.355964 1
$$
SET #22 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.2 TFZ=4.9 PAK=0 LLG=34
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 210.2 39.0 224.5 FRAC 0.11 0.51 -0.03 BFAC 0.00
The LL gain with fixed solutions only is 34.7065
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 183.445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -1.97164 (18.39)
Highest Score (Z-score): 73.1715 (4.09)
Lowest Score (Z-score): -88.2399 (-4.69)
Finding symmetry equivalents...
Done
682 unique interpolated peaks in FTF
Storing points...
Done
682 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.167 0.990 0.486 73.5666 4.11
2 0.759 0.465 0.992 72.7008 4.06
3 0.762 0.467 0.995 72.4360 4.05
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 73.566634
2 72.700803
3 72.435979
4 71.619654
5 70.984085
6 70.286525
7 70.245078
8 69.683861
9 69.610154
10 67.232702
11 67.094377
12 62.841804
13 62.766941
14 61.718154
15 60.835406
16 60.152411
17 58.364362
18 56.976019
19 56.909999
20 56.605256
21 55.869053
22 55.562365
23 55.488475
24 55.331777
25 54.912704
26 54.803582
27 54.701298
28 54.273666
29 53.557548
30 53.430055
31 53.151711
32 52.256535
33 52.023707
34 51.757808
35 51.311367
36 51.282855
37 51.194294
38 50.616280
39 50.575171
40 50.480992
41 50.380919
42 50.115812
43 50.077091
44 50.018500
45 49.950441
46 49.909627
47 49.907331
48 49.832221
49 49.819692
50 49.776133
51 49.280037
52 49.192421
53 49.148168
54 49.131302
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 30 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 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.919 0.361 0.854 -9.77 3.97 0 1 70.98/ 70.98
2 1 0.167 0.990 0.486 -9.91 4.11 14 1 73.57/ 73.57
3 7 0.668 0.991 0.969 -13.55 3.93 8 2 70.25/ 70.25
#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 $$
1 -9.767301 1
2 -9.913990 1
3 -13.552974 2
$$
------------------------------
TRANSLATION FUNCTION #23 OF 30
------------------------------
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=5.1 PAK=0 LLG=34
Set #23: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.2 29.4 227.9 FRAC -0.27 -0.52 -0.01 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.1 69.6 193.3 autoMR
SET #23 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.1 69.6 193.3, Ensemble = autoMR
ANNOTATION: RFZ=4.2 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=5.1 PAK=0 LLG=34
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 295.3 105.4 7.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 214.2 29.4 227.9 FRAC -0.27 -0.52 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 33.7863
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.948
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.452889 (17.94)
Highest Score (Z-score): 75.0643 (4.16)
Lowest Score (Z-score): -63.1232 (-3.54)
Finding symmetry equivalents...
Done
598 unique interpolated peaks in FTF
Storing points...
Done
598 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.070 0.510 0.012 76.0945 4.22
2 0.069 0.509 0.012 75.7306 4.20
3 0.120 0.062 0.057 72.8476 4.03
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 76.094539
2 75.730582
3 72.847564
4 71.101856
5 70.836967
6 70.497798
7 68.803045
8 68.678404
9 68.120503
10 68.086927
11 68.016764
12 67.631864
13 67.327890
14 65.978227
15 64.850697
16 64.754621
17 64.466241
18 63.529763
19 63.224291
20 62.990227
21 62.936611
22 62.786654
23 61.740633
24 61.590517
25 61.384367
26 60.884479
27 60.861508
28 60.725640
29 60.399545
30 59.435612
31 58.760091
32 58.586025
33 58.546452
34 57.147939
35 55.719315
36 55.693680
37 55.641715
38 55.498190
39 55.336558
40 54.624645
41 54.424896
42 53.498593
43 53.006243
44 52.675983
45 52.011294
46 51.882449
47 51.575473
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 30 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 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.069 0.509 0.012 +0.41 4.20 0 2 75.73/ 76.09
2 15 0.907 0.150 0.584 -2.27 3.59 12 4 64.85/ 64.85
3 12 0.832 0.275 0.415 -2.78 3.74 13 2 67.63/ 68.12
#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 $$
1 0.409871 2
2 -2.270386 4
3 -2.780954 2
$$
------------------------------
TRANSLATION FUNCTION #24 OF 30
------------------------------
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.1 TFZ=5.6 PAK=0 LLG=33
Set #24: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 0.01 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.1 69.6 193.3 autoMR
2 55.8 70.8 196.0 autoMR
SET #24 of 30 TRIAL #1 of 2
---------------------------
Search Euler = 63.1 69.6 193.3, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.1 TFZ=5.6 PAK=0 LLG=33
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 33.2897
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 188.712
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 4.0308 (17.86)
Highest Score (Z-score): 78.4069 (4.16)
Lowest Score (Z-score): -71.9139 (-4.25)
Finding symmetry equivalents...
Done
685 unique interpolated peaks in FTF
Storing points...
Done
685 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.424 0.015 0.515 80.0394 4.26
2 0.423 0.014 0.514 79.4963 4.22
3 0.931 0.979 0.523 77.0802 4.09
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 80.039425
2 79.496281
3 77.080177
4 76.661520
5 76.527298
6 73.318910
7 72.598474
8 72.527983
9 72.092098
10 72.048954
11 71.848191
12 71.690215
13 71.661436
14 68.926571
15 67.907516
16 67.903834
17 67.771148
18 67.307353
19 66.814917
20 66.708400
21 66.541311
22 66.420731
23 64.908921
24 63.312595
25 62.071298
26 61.566222
27 61.151792
28 60.355084
29 59.768628
30 59.727121
31 59.501638
32 58.843612
33 58.476213
34 58.409278
35 58.170836
36 57.953978
37 57.952273
38 57.615737
39 57.562699
40 56.808975
41 56.667622
42 56.448180
43 56.418462
44 56.173783
45 55.927117
46 55.864376
47 55.818309
48 55.593925
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 30 TRIAL #1 of 2
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 30 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 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 17 0.435 0.743 0.864 -2.42 3.57 0 1 67.77/ 67.77
2 1 0.424 0.015 0.515 -4.00 4.26 12 2 80.04/ 80.04
3 5 0.921 0.496 0.511 -5.01 4.06 12 1 76.53/ 76.53
#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 $$
1 -2.416936 1
2 -4.004301 2
3 -5.014561 1
$$
SET #24 of 30 TRIAL #2 of 2
---------------------------
Search Euler = 55.8 70.8 196.0, Ensemble = autoMR
ANNOTATION: RFZ=4.7 TFZ=* PAK=0 LLG=19 RFZ=3.1 TFZ=5.6 PAK=0 LLG=33
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 114.8 111.1 5.9 FRAC 0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 295.4 90.8 5.0 FRAC -0.16 -0.50 0.01 BFAC 0.00
The LL gain with fixed solutions only is 33.2897
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 187.926
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 2.79002 (17.46)
Highest Score (Z-score): 81.6571 (4.52)
Lowest Score (Z-score): -71.8178 (-4.27)
Finding symmetry equivalents...
Done
630 unique interpolated peaks in FTF
Storing points...
Done
630 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.915 0.494 0.510 82.7082 4.58
2 0.920 0.495 0.511 81.8870 4.53
3 0.403 0.005 0.514 74.9437 4.13
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 82.708228
2 81.887048
3 74.943742
4 68.598377
5 68.325089
6 66.074203
7 65.860073
8 65.121895
9 64.766916
10 64.123935
11 63.782366
12 62.994206
13 61.917129
14 61.905204
15 61.553946
16 61.217408
17 61.215174
18 61.068189
19 60.604814
20 60.579475
21 60.539201
22 60.399922
23 60.396834
24 60.287359
25 60.249504
26 59.507953
27 59.065529
28 58.715664
29 58.637236
30 58.575850
31 58.494983
32 58.411445
33 58.297429
34 57.922343
35 57.603150
36 57.539584
37 57.499585
38 57.161942
39 56.940528
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 30 TRIAL #2 of 2
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 30 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 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.915 0.494 0.510 +1.07 4.58 0 2 82.71/ 82.71
2 4 0.475 0.503 0.996 -3.70 3.77 16 2 68.60/ 68.60
3 12 0.651 0.527 0.505 -6.17 3.45 6 1 62.99/ 62.99
#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 $$
1 1.065948 2
2 -3.703835 2
3 -6.168832 1
$$
------------------------------
TRANSLATION FUNCTION #25 OF 30
------------------------------
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.1 TFZ=5.0 PAK=0 LLG=33
Set #25: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 34.3 220.6 FRAC -0.44 -0.45 -0.11 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
SET #25 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.6 TFZ=* PAK=0 LLG=16 RFZ=4.1 TFZ=5.0 PAK=0 LLG=33
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 243.8 66.9 188.0 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 220.6 34.3 220.6 FRAC -0.44 -0.45 -0.11 BFAC 0.00
The LL gain with fixed solutions only is 33.5304
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 185.546
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.769598 (18.27)
Highest Score (Z-score): 85.1257 (4.62)
Lowest Score (Z-score): -69.1734 (-3.83)
Finding symmetry equivalents...
Done
686 unique interpolated peaks in FTF
Storing points...
Done
686 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.896 0.117 86.5672 4.70
2 0.446 0.895 0.116 86.4797 4.69
3 0.011 0.471 0.006 79.6859 4.32
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 86.567249
2 86.479666
3 79.685913
4 75.899209
5 75.626591
6 75.309346
7 74.324429
8 72.210801
9 66.445580
10 66.435977
11 66.196210
12 65.856279
13 65.678093
14 65.488519
15 62.814192
16 61.614724
17 61.314536
18 61.231685
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 30 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 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.011 0.471 0.006 -3.12 4.32 0 2 79.69/ 79.69
2 2 0.446 0.895 0.116 -5.75 4.69 9 2 86.48/ 86.57
3 8 0.319 0.656 0.308 -14.03 3.91 9 1 72.21/ 72.21
#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 $$
1 -3.121933 2
2 -5.750582 2
3 -14.032142 1
$$
------------------------------
TRANSLATION FUNCTION #26 OF 30
------------------------------
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.9 TFZ=4.8 PAK=0 LLG=32
Set #26: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 59.9 73.5 186.5 autoMR
SET #26 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 59.9 73.5 186.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=3.9 TFZ=4.8 PAK=0 LLG=32
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 43.2 41.0 216.5 FRAC -0.23 -0.53 0.00 BFAC 0.00
The LL gain with fixed solutions only is 32.0505
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 189.839
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -2.33017 (18.49)
Highest Score (Z-score): 84.1641 (4.68)
Lowest Score (Z-score): -74.8425 (-3.92)
Finding symmetry equivalents...
Done
653 unique interpolated peaks in FTF
Storing points...
Done
653 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.215 0.514 0.994 85.0041 4.72
2 0.437 0.151 0.159 75.6147 4.22
3 0.909 0.508 0.507 75.5209 4.21
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 85.004061
2 75.614690
3 75.520862
4 71.101204
5 68.323820
6 68.158549
7 67.581635
8 66.768389
9 63.359516
10 62.849293
11 61.269677
12 61.233255
13 60.097787
14 59.863630
15 59.859262
16 59.092586
17 58.836981
18 58.654649
19 58.090328
20 57.918185
21 57.521315
22 57.403840
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 30 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.215 0.514 0.994 +2.54 4.72 0 1 85.00/ 85.00
2 2 0.437 0.151 0.159 -11.08 4.22 11 2 75.61/ 75.61
3 6 0.375 0.002 0.518 -11.76 3.81 15 1 68.16/ 68.16
#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 $$
1 2.544750 1
2 -11.075302 2
3 -11.759637 1
$$
------------------------------
TRANSLATION FUNCTION #27 OF 30
------------------------------
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17 RFZ=4.9 TFZ=4.4 PAK=0 LLG=32
Set #27: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.1 69.6 193.3 autoMR
SET #27 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.1 69.6 193.3, Ensemble = autoMR
ANNOTATION: RFZ=4.5 TFZ=* PAK=0 LLG=17 RFZ=4.9 TFZ=4.4 PAK=0 LLG=32
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 216.3 29.6 225.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 242.1 62.6 192.9 FRAC 0.44 0.47 0.11 BFAC 0.00
The LL gain with fixed solutions only is 32.3957
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 182.872
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): -5.28727 (18.64)
Highest Score (Z-score): 74.1962 (4.26)
Lowest Score (Z-score): -67.8425 (-3.36)
Finding symmetry equivalents...
Done
641 unique interpolated peaks in FTF
Storing points...
Done
641 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.882 0.343 0.225 75.2405 4.32
2 0.084 0.481 0.020 74.0995 4.26
3 0.366 0.446 0.101 71.0758 4.10
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 75.240525
2 74.099543
3 71.075781
4 69.289550
5 66.662580
6 66.205642
7 60.625654
8 60.269018
9 60.115069
10 60.094708
11 59.935532
12 59.822340
13 59.437491
14 59.405399
15 58.829417
16 58.323655
17 57.427698
18 57.163893
19 56.578729
20 56.332599
21 56.177750
22 55.420984
23 55.385319
24 55.371454
25 55.184595
26 55.164224
27 55.110958
28 54.292626
29 54.270527
30 53.953575
31 53.828448
32 53.311303
33 53.206163
34 53.131957
35 52.899805
36 51.585284
37 50.709141
38 50.695655
39 50.510282
40 50.409483
41 50.341149
42 50.073032
43 49.971487
44 49.887867
45 49.722708
46 49.623495
47 49.517901
48 49.247309
49 49.239249
50 49.100890
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #27 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #27 of 30 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 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.084 0.481 0.020 -13.18 4.26 0 2 74.10/ 74.10
2 1 0.882 0.343 0.225 -13.37 4.32 7 1 75.24/ 75.24
3 3 0.366 0.446 0.101 -13.49 4.10 7 1 71.08/ 71.08
#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 $$
1 -13.180095 2
2 -13.374699 1
3 -13.489937 1
$$
------------------------------
TRANSLATION FUNCTION #28 OF 30
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16 RFZ=4.5 TFZ=5.1 PAK=0 LLG=31
Set #28: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 237.1 63.9 195.9 autoMR
SET #28 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 237.1 63.9 195.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=16 RFZ=4.5 TFZ=5.1 PAK=0 LLG=31
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 228.0 133.4 150.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 320.7 45.0 315.4 FRAC 0.08 -0.51 0.01 BFAC 0.00
The LL gain with fixed solutions only is 31.1063
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 184.374
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 0.0130849 (17.96)
Highest Score (Z-score): 76.3648 (4.25)
Lowest Score (Z-score): -65.304 (-3.64)
Finding symmetry equivalents...
Done
696 unique interpolated peaks in FTF
Storing points...
Done
696 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.340 0.149 0.869 77.2922 4.30
2 0.326 0.126 0.855 74.5643 4.15
3 0.413 0.020 0.018 71.4634 3.98
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 77.292221
2 74.564328
3 71.463354
4 71.039354
5 68.902296
6 66.503955
7 66.081562
8 66.068342
9 65.810773
10 65.661890
11 65.659143
12 64.442648
13 64.342091
14 64.071500
15 63.821059
16 63.232997
17 62.303727
18 61.868521
19 61.749089
20 61.543212
21 61.050500
22 60.852119
23 60.852039
24 59.968024
25 59.923324
26 59.720889
27 59.709022
28 59.646796
29 59.598755
30 59.548314
31 59.444254
32 59.260135
33 58.934343
34 58.091817
35 57.922338
36 57.808258
37 57.727474
38 57.695432
39 57.378383
40 57.214486
41 55.361579
42 55.183183
43 54.643058
44 54.630683
45 54.274471
46 53.862990
47 53.401242
48 53.191181
49 53.070390
50 53.037074
51 53.016091
52 52.927485
53 52.695390
54 52.625997
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 30 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 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.340 0.149 0.869 -1.95 4.30 0 3 77.29/ 77.29
2 24 0.585 0.108 0.884 -6.11 3.34 6 2 59.97/ 59.97
3 20 0.843 0.147 0.423 -8.68 3.43 15 1 61.54/ 61.54
#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 $$
1 -1.945056 3
2 -6.113685 2
3 -8.683086 1
$$
------------------------------
TRANSLATION FUNCTION #29 OF 30
------------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=4.9 PAK=0 LLG=31
Set #29: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.4 117.7 15.9 FRAC -0.12 0.01 -0.52 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
SET #29 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=14 RFZ=4.2 TFZ=4.9 PAK=0 LLG=31
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 48.3 135.3 149.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 125.4 117.7 15.9 FRAC -0.12 0.01 -0.52 BFAC 0.00
The LL gain with fixed solutions only is 31.7459
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 196.639
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2333 (17.02)
Highest Score (Z-score): 91.0564 (4.69)
Lowest Score (Z-score): -66.1848 (-4.55)
Finding symmetry equivalents...
Done
670 unique interpolated peaks in FTF
Storing points...
Done
670 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number 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 0.616 0.033 1.000 92.4893 4.77
2 0.615 0.031 0.999 92.4416 4.77
3 0.200 0.517 0.992 90.4553 4.65
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 92.489252
2 92.441595
3 90.455302
4 88.327759
5 88.114536
6 77.629190
7 77.042800
8 76.839067
9 74.213946
10 74.167463
11 72.975910
12 72.836220
13 70.493356
14 69.788829
15 69.710350
16 69.624652
17 68.734199
18 68.498891
19 68.088254
20 67.932955
21 66.242061
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 30 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 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.616 0.033 1.000 +12.79 4.77 0 2 92.49/ 92.49
2 3 0.200 0.517 0.992 +7.33 4.65 10 1 90.46/ 90.46
3 4 0.826 0.498 0.488 +5.38 4.53 13 2 88.33/ 88.33
#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 $$
1 12.788848 2
2 7.330744 1
3 5.381983 2
$$
------------------------------
TRANSLATION FUNCTION #30 OF 30
------------------------------
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.2 TFZ=4.9 PAK=0 LLG=30
Set #30: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.0 133.4 149.4 FRAC 0.54 0.03 0.51 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 63.3 75.2 190.5 autoMR
SET #30 of 30 TRIAL #1 of 1
---------------------------
Search Euler = 63.3 75.2 190.5, Ensemble = autoMR
ANNOTATION: RFZ=4.9 TFZ=* PAK=0 LLG=22 RFZ=4.2 TFZ=4.9 PAK=0 LLG=30
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 316.4 45.8 319.0 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 47.0 133.4 149.4 FRAC 0.54 0.03 0.51 BFAC 0.00
The LL gain with fixed solutions only is 30.4946
grid target: 54 60 72
grid points: 233280
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 195.754
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 8.46528 (17.36)
Highest Score (Z-score): 92.7914 (4.86)
Lowest Score (Z-score): -67.7846 (-4.39)
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 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 0.086 0.963 0.509 93.5647 4.90
2 0.096 0.974 0.513 92.3076 4.83
3 0.123 0.006 0.521 89.7716 4.68
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 93.564671
2 92.307578
3 89.771593
4 88.464274
5 85.706788
6 79.268877
7 78.771780
8 78.711307
9 78.635439
10 78.320308
11 74.551274
12 74.317445
13 73.722097
14 71.440467
15 69.255425
16 68.935060
17 67.759090
18 67.683325
19 66.619155
$$
Scoring 4 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #30 of 30 TRIAL #1 of 1
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #30 of 30 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 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.086 0.963 0.509 +15.63 4.90 0 5 93.56/ 93.56
2 5 0.353 0.521 0.513 +3.61 4.45 10 1 85.71/ 85.71
3 7 0.868 0.511 0.510 -1.80 4.05 8 1 78.77/ 78.77
#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 $$
1 15.633401 5
2 3.607727 1
3 -1.798213 1
$$
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 2.0 4.22 1.0 3.21 0.8 3.56 autoMR P 1
1 2 -2.8 3.76 -4.0 3.53 -4.2 3.78 autoMR P 1
1 3 2.1 3.37 1.2 4.28 1.1 3.32 autoMR P 1
1 4 27.1 5.80 5.6 3.97 1.8 4.06 autoMR P 1
1 5 -7.7 3.20 -13.2 3.37 -13.4 3.01 autoMR P 1
1 6 8.1 4.15 3.4 4.09 -1.0 4.14 autoMR P 1
1 7 -3.6 3.87 -4.7 4.34 -10.9 3.51 autoMR P 1
1 8 -3.2 3.57 -4.6 3.27 -10.4 3.63 autoMR P 1
1 9 23.5 5.23 13.0 4.42 12.4 4.65 autoMR P 1
1 10 3.0 4.33 -3.3 4.45 -5.8 3.62 autoMR P 1
1 11 8.1 4.49 0.2 4.21 -1.8 3.73 autoMR P 1
1 12 3.8 4.13 0.1 3.83 -2.5 3.70 autoMR P 1
1 13 -7.5 3.88 -16.5 3.53 -18.0 3.20 autoMR P 1
1 14 19.4 5.69 -0.5 4.19 -5.3 4.09 autoMR P 1
1 15 11.0 4.25 -9.7 3.72 -10.8 3.32 autoMR P 1
1 16 11.9 4.68 -0.1 3.94 -1.6 3.72 autoMR P 1
1 17 -2.6 3.62 -10.5 3.49 -10.5 3.63 autoMR P 1
1 18 -15.5 3.49 -16.7 3.62 -17.8 3.64 autoMR P 1
1 19 3.9 4.02 -0.8 4.06 -8.1 3.60 autoMR P 1
1 20 -1.3 3.68 -2.5 4.02 -7.2 4.00 autoMR P 1
1 21 12.2 4.56 0.6 4.09 -3.6 3.73 autoMR P 1
1 22 6.0 4.11 -6.7 3.80 -9.1 3.42 autoMR P 1
1 23 -6.9 3.57 -8.9 3.77 -12.8 3.59 autoMR P 1
1 24 5.2 4.61 -3.7 4.43 -6.2 3.95 autoMR P 1
--- ---
2 1 -1.4 4.47 -2.1 4.32 -7.7 3.72 autoMR P 1
2 2 13.7 4.39 11.3 4.57 4.1 4.11 autoMR P 1
2 3 0.7 4.12 -9.5 3.59 -12.5 3.27 autoMR P 1
2 4 2.2 4.15 0.7 4.15 -2.5 4.05 autoMR P 1
2 5 2.1 3.82 -0.9 3.71 -3.1 3.13 autoMR P 1
2 6 3.3 4.85 -1.1 4.31 -13.1 3.99 autoMR P 1
2 7 5.2 4.64 -7.3 3.68 -10.0 4.22 autoMR P 1
2 8 -7.3 4.08 -7.5 4.71 -10.1 3.75 autoMR P 1
2 9 -4.9 4.18 -10.2 3.46 -11.9 3.46 autoMR P 1
--- ---
3 1 1.3 4.10 -2.0 3.08 -3.5 3.20 autoMR P 1
3 2 5.2 4.06 -5.9 3.56 -6.1 3.66 autoMR P 1
3 3 -4.6 3.97 -6.0 3.32 -9.1 3.74 autoMR P 1
--- ---
4 1 -1.2 3.74 -2.9 4.00 -5.2 3.28 autoMR P 1
4 2 4.2 4.00 3.1 4.01 2.3 3.41 autoMR P 1
4 3 9.7 4.46 9.4 4.56 6.9 4.34 autoMR P 1
4 4 17.1 4.71 1.7 3.86 1.0 3.72 autoMR P 1
4 5 8.1 4.97 0.3 4.24 -5.1 3.39 autoMR P 1
4 6 -3.1 4.10 -3.9 3.85 -4.6 3.84 autoMR P 1
4 7 6.2 4.02 -2.9 4.02 -5.4 3.54 autoMR P 1
4 8 -4.6 3.42 -7.2 3.83 -8.6 3.52 autoMR P 1
4 9 18.3 4.73 9.4 4.51 -1.3 3.76 autoMR P 1
4 10 11.9 4.39 2.2 3.95 -0.0 3.15 autoMR P 1
4 11 -1.3 4.76 -8.8 3.69 -9.6 3.41 autoMR P 1
4 12 -5.5 3.92 -8.3 3.57 -11.1 4.18 autoMR P 1
4 13 1.6 3.72 -2.5 3.99 -6.1 3.77 autoMR P 1
4 14 39.7 6.59 - - - - autoMR P 1
4 15 3.6 4.38 -1.5 3.47 -1.5 3.97 autoMR P 1
--- ---
5 1 11.3 4.10 -1.1 3.56 -1.7 4.11 autoMR P 1
5 2 2.9 3.86 -1.2 4.06 -1.7 3.54 autoMR P 1
5 3 2.4 4.35 -0.5 4.18 -7.2 3.33 autoMR P 1
5 4 -0.4 3.95 -3.3 3.62 -6.4 3.73 autoMR P 1
5 5 12.9 4.61 8.4 4.53 -4.2 3.67 autoMR P 1
--- ---
6 1 3.4 3.94 0.1 3.83 -11.6 3.49 autoMR P 1
6 2 1.3 4.07 1.1 3.67 -1.2 3.75 autoMR P 1
6 3 -3.9 4.33 -9.0 3.73 -13.3 3.29 autoMR P 1
6 4 1.2 3.95 -2.5 4.12 -2.8 4.79 autoMR P 1
6 5 -6.3 4.26 -6.6 3.58 -10.2 3.76 autoMR P 1
6 6 -9.3 4.05 -10.9 3.41 -12.5 3.44 autoMR P 1
6 7 3.5 4.48 -5.2 4.01 -5.7 3.78 autoMR P 1
--- ---
7 1 17.2 5.40 -1.5 3.94 -5.3 4.06 autoMR P 1
7 2 15.4 4.51 -0.2 4.49 -5.6 3.86 autoMR P 1
7 3 -5.2 3.72 -7.4 3.78 -8.7 3.88 autoMR P 1
--- ---
8 1 -4.5 3.53 -6.8 3.71 -7.4 3.56 autoMR P 1
8 2 3.9 4.79 2.4 4.46 1.5 4.21 autoMR P 1
8 3 -4.9 3.92 -10.2 4.04 -10.4 3.90 autoMR P 1
8 4 -0.8 3.77 -5.2 3.73 -5.9 3.38 autoMR P 1
--- ---
9 1 4.7 4.35 -1.7 3.70 -3.1 4.09 autoMR P 1
9 2 9.0 4.40 1.8 3.85 1.8 3.96 autoMR P 1
9 3 1.9 4.38 -0.2 3.84 -10.5 3.63 autoMR P 1
9 4 -0.6 3.68 -3.1 3.43 -3.5 3.65 autoMR P 1
--- ---
10 1 12.5 4.75 1.7 4.03 -0.9 4.08 autoMR P 1
10 2 5.7 3.97 5.0 4.15 -2.5 3.16 autoMR P 1
10 3 14.5 4.56 14.1 4.45 1.4 3.64 autoMR P 1
10 4 14.4 4.98 10.2 4.75 0.2 3.92 autoMR P 1
10 5 15.1 4.55 0.4 3.80 -8.2 3.94 autoMR P 1
--- ---
11 1 7.1 4.75 -0.8 4.14 -4.4 3.98 autoMR P 1
11 2 5.8 4.73 2.4 4.23 -11.2 3.97 autoMR P 1
--- ---
12 1 4.0 3.69 0.0 3.32 -2.0 3.88 autoMR P 1
12 2 8.8 4.58 2.6 4.33 2.6 3.87 autoMR P 1
12 3 1.6 3.97 -1.5 4.25 -3.1 3.81 autoMR P 1
12 4 -3.1 3.79 -4.5 3.64 -8.4 4.00 autoMR P 1
12 5 6.3 4.24 1.4 3.84 1.4 3.91 autoMR P 1
12 6 5.0 3.96 3.8 4.05 0.3 4.09 autoMR P 1
--- ---
13 1 9.8 5.31 1.5 4.12 1.1 3.78 autoMR P 1
13 2 -11.7 4.00 -15.0 4.14 -17.5 4.05 autoMR P 1
--- ---
14 1 15.1 4.83 8.7 4.62 -2.2 4.31 autoMR P 1
--- ---
15 1 -5.9 4.06 -10.6 3.85 -11.8 3.19 autoMR P 1
--- ---
16 1 -1.2 3.45 -5.3 3.67 -5.6 3.41 autoMR P 1
16 2 -1.3 4.05 -3.0 3.26 -3.6 3.54 autoMR P 1
16 3 -3.7 3.92 -5.3 3.91 -5.8 3.63 autoMR P 1
--- ---
17 1 9.5 4.47 -6.0 4.05 -6.5 3.67 autoMR P 1
17 2 1.1 4.32 -5.2 3.95 -5.9 4.11 autoMR P 1
--- ---
18 1 -0.2 4.22 -7.2 4.97 -9.6 3.74 autoMR P 1
18 2 -7.8 4.57 -10.7 3.82 -13.6 4.43 autoMR P 1
--- ---
19 1 -7.9 4.11 -8.4 4.41 -9.2 3.82 autoMR P 1
19 2 -8.6 3.72 -12.8 3.47 -13.0 3.87 autoMR P 1
--- ---
20 1 17.5 4.81 10.7 4.19 2.7 4.24 autoMR P 1
--- ---
21 1 -6.3 4.51 -15.7 3.50 -20.4 3.52 autoMR P 1
--- ---
22 1 -14.0 3.55 -14.8 3.60 -15.4 3.61 autoMR P 1
22 2 -9.8 3.97 -9.9 4.11 -13.6 3.93 autoMR P 1
--- ---
23 1 0.4 4.20 -2.3 3.59 -2.8 3.74 autoMR P 1
--- ---
24 1 -2.4 3.57 -4.0 4.26 -5.0 4.06 autoMR P 1
24 2 1.1 4.58 -3.7 3.77 -6.2 3.45 autoMR P 1
--- ---
25 1 -3.1 4.32 -5.8 4.69 -14.0 3.91 autoMR P 1
--- ---
26 1 2.5 4.72 -11.1 4.22 -11.8 3.81 autoMR P 1
--- ---
27 1 -13.2 4.26 -13.4 4.32 -13.5 4.10 autoMR P 1
--- ---
28 1 -1.9 4.30 -6.1 3.34 -8.7 3.43 autoMR P 1
--- ---
29 1 12.8 4.77 7.3 4.65 5.4 4.53 autoMR P 1
--- ---
30 1 15.6 4.90 3.6 4.45 -1.8 4.05 autoMR P 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = 39.7133
Top TFZ = 6.5923
Mean TF = -79.2168
Percent used for purge = 75%
Cutoff for acceptance = 10.0
TFZ used for final selection = 8
Number of solutions stored before final selection = 3125
Number of solutions stored (deleted) after final selection = 29 (3096)
$TABLE : Translation Function Component #3 (autoMR):
$GRAPHS
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 39.71 6.59
2 27.10 5.80
3 23.52 5.23
4 19.38 5.69
5 18.25 4.73
6 17.51 4.81
7 17.17 5.40
8 17.13 4.71
9 15.63 4.90
10 15.39 4.51
11 15.09 4.55
12 15.08 4.83
13 14.52 4.56
14 14.38 4.98
15 14.10 4.45
16 13.67 4.39
17 12.98 4.42
18 12.93 4.61
19 12.79 4.77
20 12.52 4.75
21 12.37 4.65
22 12.22 4.56
23 11.91 4.68
24 11.89 4.39
25 11.31 4.57
26 11.31 4.10
27 10.97 4.25
28 10.66 4.19
29 10.21 4.75
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 1 hrs 20 mins 4.76 secs ( 4804.76 secs)
Finished: Sun Aug 25 22:03:28 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 = 152
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_All_atom_trunc_0.039428_rad_1.pdb
(0.1)
Trace length = 8
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 29 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 <= 1
AND if number of clashes <= 5% of trace atoms for each ensemble
i.e. autoMR: number of clashes <= 0
# # #Clash Packs SpaceGroup Annotation
1 >2 NO P 1 ... PAK=0 LLG=46 RFZ=3.7 TFZ=6.6
2 1 0 YES P 1 ... LLG=47 TFZ==7.2 RFZ=4.4 TFZ=5.8
3 >2 NO P 1 ... LLG=47 TFZ==7.2 RFZ=4.0 TFZ=5.2
4 2 0 YES P 1 ... LLG=47 TFZ==7.2 RFZ=3.9 TFZ=5.7
5 >2 NO P 1 ... PAK=0 LLG=46 RFZ=3.8 TFZ=4.7
6 3 0 YES P 1 ... PAK=0 LLG=36 RFZ=5.6 TFZ=4.8
7 >2 NO P 1 ... PAK=0 LLG=43 RFZ=4.2 TFZ=5.4
8 >2 NO P 1 ... PAK=0 LLG=46 RFZ=4.1 TFZ=4.7
9 >2 NO P 1 ... PAK=0 LLG=30 RFZ=5.7 TFZ=4.9
10 1 NO P 1 ... PAK=0 LLG=43 RFZ=4.0 TFZ=4.5
11 4 0 YES P 1 ... PAK=0 LLG=42 RFZ=4.3 TFZ=4.6
12 5 0 YES P 1 ... PAK=0 LLG=40 RFZ=5.1 TFZ=4.8
13 6 0 YES P 1 ... PAK=0 LLG=42 RFZ=4.3 TFZ=4.6
14 7 0 YES P 1 ... PAK=0 LLG=42 RFZ=4.3 TFZ=5.0
15 8 0 YES P 1 ... PAK=0 LLG=42 RFZ=4.3 TFZ=4.5
16 >2 NO P 1 ... PAK=0 LLG=46 RFZ=3.9 TFZ=4.4
17 >2 NO P 1 ... LLG=47 TFZ==7.2 RFZ=4.0 TFZ=4.4
18 >2 NO P 1 ... PAK=0 LLG=44 RFZ=4.3 TFZ=4.6
19 >2 NO P 1 ... PAK=0 LLG=31 RFZ=5.8 TFZ=4.8
20 9 0 YES P 1 ... PAK=0 LLG=42 RFZ=4.6 TFZ=4.8
21 10 0 YES P 1 ... LLG=47 TFZ==7.2 RFZ=4.0 TFZ=4.7
22 >2 NO P 1 ... LLG=47 TFZ==7.2 RFZ=3.7 TFZ=4.6
23 11 0 YES P 1 ... LLG=47 TFZ==7.2 RFZ=3.8 TFZ=4.7
24 >2 NO P 1 ... PAK=0 LLG=46 RFZ=3.8 TFZ=4.4
25 12 0 YES P 1 ... PAK=0 LLG=46 RFZ=3.9 TFZ=4.6
26 >2 NO P 1 ... PAK=0 LLG=44 RFZ=5.6 TFZ=4.1
27 >