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### CCP4 PROGRAM SUITE: Phaser 2.5.7 ###
#####################################################################################
User: jmht42
Run time: Mon Feb 9 11:16:32 2015
Version: 2.5.7
Release Date: Wed Jan 14 13:55:29 2015
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
PDF
$$
*************************************************************************************
*** Phaser Module: PREPROCESSOR 2.5.7 ***
*************************************************************************************
ENTER KEYWORD INPUT FROM FILE OR FROM STANDARD INPUT
$TEXT:Script: $$ Baubles Markup $$
MODE MR_AUTO
HKLIN &
/volatile/jmht42/testset/percent/1P9G/ROSETTA_MR_0/MRBUMP/search_c1_tl95_r3_allatom &
_mrbump/input/1P9G_uniqueify.mtz
LABIN F=F SIGF=SIGF
COMPosition PROTein MW 4186.720 NUM 1
ENSEmble autoMR PDBFile &
/volatile/jmht42/testset/percent/1P9G/ROSETTA_MR_0/MRBUMP/search_c1_tl95_r3_allatom &
_mrbump/data/loc0_ALL_c1_tl95_r3_allatom/unmod/MODEL_UNMOD_loc0_ALL_c1_tl95_r3_alla &
tom.pdb RMS 0.100
SEARCH ENSEmble autoMR NUM 1
XYZOUT ON
JOBS 1
PACK CUTOFF 5
SGALTERNATIVE SELECT NONE
ROOT phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD
KILL TIME 360
END
$$
CPU Time: 0 days 0 hrs 0 mins 0.00 secs ( 0.00 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: READ DATA FROM MTZ FILE 2.5.7 ***
*************************************************************************************
Data read from mtz file:
/volatile/jmht42/testset/percent/1P9G/ROSETTA_MR_0/MRBUMP/search_c1_tl95_r3_allato
m_mrbump/input/1P9G_uniqueify.mtz
Space-Group Name (Hall Symbol): P 1 21 1 ( P 2yb)
Space-Group Number: 4
Unit Cell: 19.01 23.18 30.72 90.00 98.56 90.00
Column Labels Selected: F SIGF
Resolution on Mtz file: 0.81 30.38
Resolution Selected: 0.81 15.19
Number of Reflections in Selected Resolution Range: 22113
CPU Time: 0 days 0 hrs 0 mins 0.03 secs ( 0.03 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
Steps:
Cell Content Analysis
Anisotropy correction
Translational NCS correction
Rotation Function
Translation Function
Packing
Refinement
Final Refinement (if data higher resolution than search resolution)
Number of search ensembles = 1
Search Method: FAST
Input Search Order:
#1: Ensemble autoMR
Automatic (best predicted) search order WILL be used
One test spacegroup
P 1 21 1
CPU Time: 0 days 0 hrs 0 mins 0.18 secs ( 0.18 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: CELL CONTENT ANALYSIS 2.5.7 ***
*************************************************************************************
Space-Group Name (Hall Symbol): P 1 21 1 ( P 2yb)
Space-Group Number: 4
Unit Cell: 19.01 23.18 30.72 90.00 98.56 90.00
MW of "average" protein to which Matthews applies: 4187
Resolution for Matthews calculation: 0.81
Z MW VM % solvent rel. freq.
1 4187 1.60 23.05 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 ------------------------------------
2.17 ---------------------------------------------
2.08 --------------------------------------------------
2.00 ------------------------------------------------
1.92 ---------------------------------------
1.85 --------------------------
1.79 --------------
1.72 ------
1.67 --
1.61 -
1.56 * (COMPOSITION*1)
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 $$
1 0.00413108
$$
Most probable VM for resolution = 2.06225
Most probable MW of protein in asu for resolution = 3245.38
CPU Time: 0 days 0 hrs 0 mins 0.20 secs ( 0.20 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
Composition Table
-----------------
Total Scattering = 13652
Ensemble Fraction Scattering
autoMR 104.07%
-------------------------------------------------------------------------------------
Warning: Search request requires more scattering than defined in composition.
Composition increased to accommodate search components.
-------------------------------------------------------------------------------------
Composition increased
from 13652
to 14350
Composition Table
-----------------
Total Scattering = 14350.1
Ensemble Fraction Scattering
autoMR 99.01%
CPU Time: 0 days 0 hrs 0 mins 0.20 secs ( 0.20 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: CELL CONTENT ANALYSIS 2.5.7 ***
*************************************************************************************
Space-Group Name (Hall Symbol): P 1 21 1 ( P 2yb)
Space-Group Number: 4
Unit Cell: 19.01 23.18 30.72 90.00 98.56 90.00
MW of "average" protein to which Matthews applies: 4401
Resolution for Matthews calculation: 0.81
Z MW VM % solvent rel. freq.
1 4401 1.52 19.12 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 ------------------------------------
2.17 ---------------------------------------------
2.08 --------------------------------------------------
2.00 ------------------------------------------------
1.92 ---------------------------------------
1.85 --------------------------
1.79 --------------
1.72 ------
1.67 --
1.61 -
1.56 -
1.52 * (COMPOSITION*1)
1.47 -
1.43 -
1.39 -
1.35 -
1.32 -
1.28 -
1.25 -
$TABLE : Cell Content Analysis after composition increased:
$SCATTER
:N*Composition vs Probability:0|2x0|1:1,2:
$$
N*Composition Probability
$$ loggraph $$
1 0.00310184
$$
Most probable VM for resolution = 2.06225
Most probable MW of protein in asu for resolution = 3245.38
CPU Time: 0 days 0 hrs 0 mins 0.23 secs ( 0.23 secs)
Finished: Mon Feb 9 11:16:32 2015
*************************************************************************************
*** Phaser Module: ANISOTROPY CORRECTION 2.5.7 ***
*************************************************************************************
------------------------------
DATA FOR ANISOTROPY CORRECTION
------------------------------
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Selected Data (Number): 0.81 15.19 (22113)
---------------------
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
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8521.154 8747.865 226.711
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8747.865 8747.867 0.003
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8747.867 8747.868 0.001
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Refined Anisotropy Parameters
-----------------------------
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
--------------
ABSOLUTE SCALE
--------------
Scale factor to put input Fs on absolute scale
Wilson Scale: 0.908917
Wilson B-factor: 3.80424
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 2.14 secs ( 2.14 secs)
Finished: Mon Feb 9 11:16:34 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
eLLG Values Computed for All Data
---------------------------------
eLLG with all data for ensemble "autoMR": 8730.9
Automatic (Best Predicted) Search Order
---------------------------------------
Search Order determined by best expected LLG
#1: Ensemble autoMR
CPU Time: 0 days 0 hrs 0 mins 2.14 secs ( 2.14 secs)
Finished: Mon Feb 9 11:16:34 2015
*************************************************************************************
*** Phaser Module: TRANSLATIONAL NON-CRYSTALLOGRAPHIC SYMMETRY 2.5.7 ***
*************************************************************************************
Unit Cell: 19.01 23.18 30.72 90.00 98.56 90.00
-------------------------------------
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 Centric: 2.91
2nd Moment Acentric: 2.02
Resolution for Twin Analysis (85% I/SIGI > 3): 0.92A (HiRes=0.81A)
$TABLE : Intensity distribution for Data:
$GRAPHS
:Cumulative intensity distribution (acentric and centric):N:1,2,3,4,5,6:
$$
Z ACent_theor ACent_twin ACent_obser Cent_theor Cent_obser
$$ loggraph $$
0 0 0 0 0 0
0.04 0.0392106 0.0030343 0.0379412 0.158519 0.188697
0.08 0.0768837 0.0115132 0.0750016 0.222703 0.250958
0.12 0.11308 0.0245815 0.111684 0.270966 0.289272
0.16 0.147856 0.0414833 0.144844 0.310843 0.346743
0.2 0.181269 0.0615519 0.176304 0.345279 0.387931
0.24 0.213372 0.0842006 0.21091 0.375794 0.405172
0.28 0.244216 0.108914 0.244007 0.403299 0.429119
0.32 0.273851 0.13524 0.274272 0.428392 0.44636
0.36 0.302324 0.162786 0.303404 0.451494 0.468391
0.4 0.32968 0.191208 0.328321 0.472911 0.488506
0.44 0.355964 0.220208 0.353426 0.492878 0.508621
0.48 0.381217 0.24953 0.381677 0.511578 0.531609
0.52 0.405479 0.278952 0.407223 0.529158 0.550766
0.56 0.428791 0.308287 0.430819 0.54574 0.570881
0.6 0.451188 0.337373 0.451897 0.561422 0.591954
0.64 0.472708 0.366075 0.472598 0.576289 0.604406
0.68 0.493383 0.394281 0.492166 0.590413 0.614943
0.72 0.513248 0.421896 0.510917 0.603856 0.632184
0.76 0.532334 0.448846 0.532058 0.616672 0.641762
0.8 0.550671 0.475069 0.551312 0.628907 0.65613
0.84 0.56829 0.500518 0.567357 0.640603 0.672414
0.88 0.585217 0.525156 0.58466 0.651798 0.684866
0.92 0.601481 0.548959 0.601271 0.662525 0.694444
0.96 0.617107 0.571908 0.616812 0.672813 0.704981
1 0.632121 0.593994 0.633864 0.682689 0.712644
1.04 0.646545 0.615215 0.649028 0.692179 0.724138
1.08 0.660404 0.635573 0.662241 0.701302 0.730843
1.12 0.67372 0.655074 0.673756 0.710082 0.743295
1.16 0.686514 0.673732 0.687032 0.718534 0.754789
1.2 0.698806 0.691559 0.701126 0.726678 0.761494
1.24 0.710616 0.708574 0.712892 0.734529 0.768199
1.28 0.721963 0.724795 0.725288 0.742101 0.770115
1.32 0.732865 0.740245 0.736173 0.749408 0.772989
1.36 0.743339 0.754946 0.745863 0.756463 0.782567
1.4 0.753403 0.768922 0.754735 0.763276 0.786398
1.44 0.763072 0.782197 0.762726 0.769861 0.794061
1.48 0.772362 0.794797 0.770591 0.776226 0.804598
1.52 0.781288 0.806747 0.77984 0.782381 0.809387
1.56 0.789864 0.818072 0.788964 0.788335 0.812261
1.6 0.798103 0.828799 0.797773 0.794097 0.818966
1.64 0.80602 0.838951 0.804883 0.799674 0.823755
1.68 0.813626 0.848554 0.812119 0.805076 0.829502
1.72 0.820934 0.857633 0.819669 0.810307 0.835249
1.76 0.827955 0.866211 0.827282 0.815376 0.84387
1.8 0.834701 0.874311 0.834267 0.820287 0.849617
1.84 0.841183 0.881957 0.839741 0.825049 0.851533
1.88 0.84741 0.889169 0.844837 0.829666 0.858238
1.92 0.853393 0.895971 0.851192 0.834143 0.863985
1.96 0.859142 0.902382 0.857233 0.838487 0.868774
2 0.864665 0.908422 0.862392 0.842701 0.873563
$$
---------------------
ANISOTROPY CORRECTION
---------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8747.868 8747.869 0.001
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8747.869 8747.869 0.000
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8747.869 8747.869 0.000
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
Refined Anisotropy Parameters
-----------------------------
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.572 0.9993 0.0000 -0.0377
-0.034 0.0000 1.0000 0.0000
-0.537 0.0377 0.0000 0.9993
Anisotropic deltaB (i.e. range of principal components): 1.109
Resharpening B (to restore strong direction of diffraction): -0.537
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 Centric: 2.90
2nd Moment Acentric: 2.00
Resolution for Twin Analysis (85% I/SIGI > 3): 0.92A (HiRes=0.81A)
$TABLE : Intensity distribution after Anisotropy Correction:
$GRAPHS
:Cumulative intensity distribution (acentric and centric):N:1,2,3,4,5,6:
$$
Z ACent_theor ACent_twin ACent_obser Cent_theor Cent_obser
$$ loggraph $$
0 0 0 0 0 0
0.04 0.0392106 0.0030343 0.037312 0.158519 0.188697
0.08 0.0768837 0.0115132 0.0734915 0.222703 0.251916
0.12 0.11308 0.0245815 0.110552 0.270966 0.295977
0.16 0.147856 0.0414833 0.142516 0.310843 0.34387
0.2 0.181269 0.0615519 0.175486 0.345279 0.381226
0.24 0.213372 0.0842006 0.209212 0.375794 0.405172
0.28 0.244216 0.108914 0.242056 0.403299 0.431034
0.32 0.273851 0.13524 0.273391 0.428392 0.448276
0.36 0.302324 0.162786 0.300195 0.451494 0.462644
0.4 0.32968 0.191208 0.326811 0.472911 0.480843
0.44 0.355964 0.220208 0.353237 0.492878 0.509579
0.48 0.381217 0.24953 0.378783 0.511578 0.535441
0.52 0.405479 0.278952 0.403448 0.529158 0.545977
0.56 0.428791 0.308287 0.427358 0.54574 0.568008
0.6 0.451188 0.337373 0.450261 0.561422 0.586207
0.64 0.472708 0.366075 0.471591 0.576289 0.596743
0.68 0.493383 0.394281 0.490845 0.590413 0.614943
0.72 0.513248 0.421896 0.51035 0.603856 0.626437
0.76 0.532334 0.448846 0.529982 0.616672 0.648467
0.8 0.550671 0.475069 0.549361 0.628907 0.66092
0.84 0.56829 0.500518 0.565595 0.640603 0.66954
0.88 0.585217 0.525156 0.584157 0.651798 0.687739
0.92 0.601481 0.548959 0.600831 0.662525 0.700192
0.96 0.617107 0.571908 0.615365 0.672813 0.708812
1 0.632121 0.593994 0.631536 0.682689 0.716475
1.04 0.646545 0.615215 0.647455 0.692179 0.727969
1.08 0.660404 0.635573 0.66243 0.701302 0.738506
1.12 0.67372 0.655074 0.675392 0.710082 0.744253
1.16 0.686514 0.673732 0.688353 0.718534 0.75
1.2 0.698806 0.691559 0.698924 0.726678 0.755747
1.24 0.710616 0.708574 0.710879 0.734529 0.760536
1.28 0.721963 0.724795 0.723463 0.742101 0.765326
1.32 0.732865 0.740245 0.733593 0.749408 0.771073
1.36 0.743339 0.754946 0.743283 0.756463 0.77682
1.4 0.753403 0.768922 0.752533 0.763276 0.781609
1.44 0.763072 0.782197 0.762159 0.769861 0.788314
1.48 0.772362 0.794797 0.77122 0.776226 0.795019
1.52 0.781288 0.806747 0.779966 0.782381 0.802682
1.56 0.789864 0.818072 0.78802 0.788335 0.816092
1.6 0.798103 0.828799 0.796451 0.794097 0.821839
1.64 0.80602 0.838951 0.803435 0.799674 0.826628
1.68 0.813626 0.848554 0.811804 0.805076 0.83046
1.72 0.820934 0.857633 0.819103 0.810307 0.837165
1.76 0.827955 0.866211 0.826464 0.815376 0.841954
1.8 0.834701 0.874311 0.832945 0.820287 0.844828
1.84 0.841183 0.881957 0.840244 0.825049 0.848659
1.88 0.84741 0.889169 0.846033 0.829666 0.855364
1.92 0.853393 0.895971 0.852136 0.834143 0.862069
1.96 0.859142 0.902382 0.857484 0.838487 0.867816
2 0.864665 0.908422 0.862896 0.842701 0.871648
$$
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1 21 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Patterson (Number): 5.00 9.97 (102)
There were no non-origin Patterson peaks
No translational ncs found or input
tNCS/Twin Detection Table
-------------------------
No NCS translation vector
-Second Moments- --P-values--
Centric Acentric untwinned twin frac <5%
Theoretical for untwinned 3.00 2.00
Theoretical for perfect twin 2.00 1.50
Initial (data as input) 2.91 2.02+/-0.038 1 1
After Anisotropy Correction 2.90 2.00+/-0.036 0.459 1
Resolution for Twin Analysis (85% I/SIGI > 3): 0.92A (HiRes=0.81A)
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 3.51 secs ( 3.51 secs)
Finished: Mon Feb 9 11:16:36 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR *
CPU Time: 0 days 0 hrs 0 mins 3.51 secs ( 3.51 secs)
Finished: Mon Feb 9 11:16:36 2015
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.7 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1 21 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Patterson (Number): 5.00 9.97 (102)
There were no non-origin Patterson peaks
No translational ncs found or input
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Expected LLG
------------
Target = 120.000
eLLG = 120.138 (at 3.66A)
eLLG indicates that placement of ensemble "autoMR" will be straightforward
The data are sufficient to exceed the eLLG target
High resolution limit imposed by expected LLG = 3.66
Outliers with a probability less than 1e-06 will be rejected
There were 0 (0.0000%) reflections rejected
No reflections are outliers
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Selected Data (Number): 3.67 15.19 (278)
-------------------
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 (223)
- half number of centrics (55/2)
= -250
With correction for SigF,
Wilson log(likelihood) = -249.325
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
Ensemble configured to resolution 3.66
PDB file # 1: MODEL_UNMOD_loc0_ALL_c1_tl95_r3_allatom.pdb
This pdb file contains 20 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #1 with respect to the real structure is 0.18
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #2 with respect to the real structure is 0.18
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #3 with respect to the real structure is 0.18
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #4 with respect to the real structure is 0.18
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #5 with respect to the real structure is 0.18
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #6 with respect to the real structure is 0.18
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #7 with respect to the real structure is 0.18
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #8 with respect to the real structure is 0.18
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #9 with respect to the real structure is 0.18
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #10 with respect to the real structure is 0.18
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #11 with respect to the real structure is 0.18
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #12 with respect to the real structure is 0.18
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #13 with respect to the real structure is 0.18
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #14 with respect to the real structure is 0.18
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #15 with respect to the real structure is 0.18
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #16 with respect to the real structure is 0.18
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #17 with respect to the real structure is 0.18
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #18 with respect to the real structure is 0.18
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #19 with respect to the real structure is 0.18
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #20 with respect to the real structure is 0.18
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 7.011557
Final VRMS delta = 0.000000
Electron Density Calculation
0% 100%
|==========================================| DONE
Weighting Structure Factors
0% 100%
|====================================================| DONE
Ensembling Table
----------------
Resolution of Ensembles: 3.66446
Ensemble Scat% Radius Model# Rel-B RMS
autoMR 99.0 16.01 1 -13.3 0.183
2 -13.4 0.183
3 -13.4 0.183
4 -13.4 0.183
5 -13.3 0.183
6 -13.3 0.183
7 -13.4 0.183
8 -13.3 0.183
9 -13.4 0.183
10 -13.4 0.183
11 -13.3 0.183
12 -13.4 0.183
13 -13.4 0.183
14 -13.4 0.183
15 -13.4 0.183
16 -13.3 0.183
17 -13.4 0.183
18 -13.4 0.183
19 -13.4 0.183
20 -13.3 0.183
Ensemble Generation for Spherical Harmonic Decomposition: autoMR
----------------------------------------------------------------
Ensemble configured for spherical harmonic decomposition
Ensemble configured to resolution 3.66
PDB file # 1: MODEL_UNMOD_loc0_ALL_c1_tl95_r3_allatom.pdb
This pdb file contains 20 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #1 with respect to the real structure is 0.18
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #2 with respect to the real structure is 0.18
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #3 with respect to the real structure is 0.18
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #4 with respect to the real structure is 0.18
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #5 with respect to the real structure is 0.18
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #6 with respect to the real structure is 0.18
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #7 with respect to the real structure is 0.18
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #8 with respect to the real structure is 0.18
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #9 with respect to the real structure is 0.18
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #10 with respect to the real structure is 0.18
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #11 with respect to the real structure is 0.18
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #12 with respect to the real structure is 0.18
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #13 with respect to the real structure is 0.18
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #14 with respect to the real structure is 0.18
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #15 with respect to the real structure is 0.18
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #16 with respect to the real structure is 0.18
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #17 with respect to the real structure is 0.18
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #18 with respect to the real structure is 0.18
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #19 with respect to the real structure is 0.18
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.18 to 2.67
The initial RmsD of model #20 with respect to the real structure is 0.18
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 7.011557
Final VRMS delta = 0.000000
Electron Density Calculation
0% 100%
|==========================================| DONE
Weighting Structure Factors
0% 100%
|==============| DONE
Elmn for Search Ensemble
Elmn Calculation for Search Ensemble
0% 100%
|====================================================================| DONE
Target Function: FAST LERF1
-------------------------
ROTATION FUNCTION #1 OF 1
-------------------------
Search Ensemble: autoMR
Sampling: 6.55 degrees
Known MR solutions
(empty solution set - no components)
Spherical Harmonics
-------------------
Elmn for Data
Elmn Calculation for Data
0% 100%
|========================================================| DONE
Scanning the Range of Beta Angles
---------------------------------
Clmn Calculation
0% 100%
|=============================| DONE
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
Also store peaks over 54% of top
There were 725 sites over 67.5% of top
725 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 104.9 56.9 348.5 100.000 4.06
2 105.1 60.5 347.9 96.178 3.91
3 329.1 67.7 149.9 93.338 3.79
#SITES = 725: OUTPUT TRUNCATED TO 3 SITES
Top 725 rotations before clustering will be rescored
Calculating Likelihood for RF #1 of 1
0% 100%
|=========================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Generating Statistics for RF #1 of 1
0% 100%
|========================================================================| DONE
Highest Score (Z-score): -1547.21 (3.26)
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
Also store peaks over 60% of top
There were 69 sites over 75% of top
The sites over 75% are:
# Euler1 Euler2 Euler3 LLG Z-score Split #Group FSS-this-ang/FSS-top
1 93.1 72.7 3.6 -1547.2 3.26 0.0 11 76.895/ 76.895
86.9 107.3 183.6
2 258.5 77.1 22.3 -1551.3 3.24 170.4 3 56.231/ 56.520
281.5 102.9 202.3
3 0.6 77.6 359.0 -1581.4 3.09 93.9 2 81.031/ 81.031
179.4 102.4 179.0
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 -1547.21 3.26 -1551.35 3.24 -1581.39 3.09
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = -1547.21
Purge RF mean = -2201.96
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 69
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 69 (0)
Percent used for purge = 60%
Includes deep search down percent = 15%
Number of solutions stored above (below) deep threshold = 28 (41)
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*) Deep: Start Final Deleted Set (*)
1 28 28 - 69 69 -
ALL 28 28 69 69
$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 $$
1 -1547.21 3.26
2 -1551.35 3.24
3 -1581.39 3.09
4 -1595.77 3.02
5 -1596.67 3.01
6 -1615.07 2.92
7 -1618.58 2.90
8 -1620.80 2.89
9 -1630.25 2.85
10 -1631.63 2.84
11 -1631.88 2.84
12 -1655.63 2.72
13 -1655.68 2.72
14 -1664.99 2.67
15 -1674.63 2.63
16 -1687.52 2.56
17 -1689.29 2.55
18 -1689.52 2.55
19 -1692.08 2.54
20 -1693.79 2.53
21 -1694.67 2.53
22 -1695.07 2.52
23 -1696.65 2.52
24 -1696.90 2.51
25 -1698.76 2.51
26 -1705.02 2.47
27 -1705.61 2.47
28 -1710.73 2.45
29 -1714.98 2.42
30 -1716.74 2.42
31 -1718.05 2.41
32 -1720.15 2.40
33 -1726.52 2.37
34 -1729.89 2.35
35 -1732.06 2.34
36 -1733.51 2.33
37 -1734.12 2.33
38 -1739.92 2.30
39 -1745.79 2.27
40 -1749.96 2.25
41 -1753.46 2.23
42 -1753.88 2.23
43 -1754.09 2.23
44 -1756.10 2.22
45 -1756.98 2.22
46 -1768.10 2.16
47 -1769.04 2.16
48 -1771.66 2.14
49 -1773.60 2.13
50 -1773.86 2.13
51 -1774.85 2.13
52 -1775.76 2.12
53 -1776.24 2.12
54 -1777.41 2.11
55 -1778.98 2.11
56 -1781.10 2.10
57 -1781.90 2.09
58 -1784.23 2.08
59 -1786.23 2.07
60 -1792.29 2.04
61 -1795.09 2.03
62 -1796.32 2.02
63 -1796.58 2.02
64 -1796.78 2.02
65 -1799.05 2.01
66 -1800.28 2.00
67 -1805.93 1.97
68 -1806.46 1.97
69 -1808.71 1.96
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 13.35 secs ( 13.35 secs)
Finished: Mon Feb 9 11:16:46 2015
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.5.7 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1 21 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Patterson (Number): 5.00 9.97 (102)
There were no non-origin Patterson peaks
No translational ncs found or input
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
High Resolution Limit imposed by RF list = 3.67
Outliers with a probability less than 1e-06 will be rejected
There were 0 (0.0000%) reflections rejected
No reflections are outliers
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Selected Data (Number): 3.67 15.19 (278)
-------------------
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 (223)
- half number of centrics (55/2)
= -250
With correction for SigF,
Wilson log(likelihood) = -249.325
------------------------
ALTERNATIVE SPACE GROUPS
------------------------
Space Group(s) to be tested:
P 1 21 1
----------
ENSEMBLING
----------
Ensembling Table
----------------
Resolution of Ensembles: 3.66446
Ensemble Scat% Radius Model# Rel-B RMS
autoMR 99.0 16.01 1 -13.3 0.183
2 -13.4 0.183
3 -13.4 0.183
4 -13.4 0.183
5 -13.3 0.183
6 -13.3 0.183
7 -13.4 0.183
8 -13.3 0.183
9 -13.4 0.183
10 -13.4 0.183
11 -13.3 0.183
12 -13.4 0.183
13 -13.4 0.183
14 -13.4 0.183
15 -13.4 0.183
16 -13.3 0.183
17 -13.4 0.183
18 -13.4 0.183
19 -13.4 0.183
20 -13.3 0.183
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: FAST LETF1
Sampling: 0.92 Angstroms
----------------------------
TRANSLATION FUNCTION #1 OF 1
----------------------------
Set #1: Known MR solutions
(empty solution set - no components)
This TF set has 69 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 93.1 72.7 3.6 autoMR
2 258.5 77.1 22.3 autoMR
3 0.6 77.6 359.0 autoMR
4 318.6 66.9 328.1 autoMR
5 52.2 54.3 61.5 autoMR
6 112.2 60.2 114.1 autoMR
7 331.0 73.7 145.5 autoMR
8 311.3 64.7 300.4 autoMR
9 219.3 70.4 8.4 autoMR
10 334.3 64.4 146.1 autoMR
11 84.4 66.6 5.7 autoMR
12 90.6 70.2 132.3 autoMR
13 33.0 83.0 44.9 autoMR
14 313.8 71.4 333.6 autoMR
15 196.4 46.1 306.8 autoMR
16 279.9 32.3 121.2 autoMR
17 58.0 57.4 50.1 autoMR
18 265.9 70.7 33.6 autoMR
19 123.1 12.7 211.3 autoMR
20 284.4 57.2 121.9 autoMR
21 273.6 67.6 28.7 autoMR
22 317.9 62.3 62.2 autoMR
23 100.3 76.2 4.2 autoMR
24 202.4 66.9 142.9 autoMR
25 46.1 29.4 322.9 autoMR
26 14.2 78.5 157.4 autoMR
27 329.1 71.0 332.1 autoMR
28 111.9 60.4 101.9 autoMR
----- angles below here for deep search only -----
29 301.8 37.5 63.4 autoMR
30 8.8 18.2 70.8 autoMR
31 273.3 80.7 349.3 autoMR
32 206.8 85.2 331.6 autoMR
33 23.6 27.1 344.2 autoMR
34 227.4 43.2 61.3 autoMR
35 257.2 78.7 154.8 autoMR
36 285.0 36.7 111.9 autoMR
37 26.7 76.4 147.4 autoMR
38 63.6 52.7 40.2 autoMR
39 310.9 48.6 57.0 autoMR
40 257.5 71.8 35.4 autoMR
41 322.8 74.2 341.5 autoMR
42 289.0 60.5 111.6 autoMR
43 68.0 84.3 216.0 autoMR
44 310.6 55.5 59.5 autoMR
45 320.6 77.4 331.1 autoMR
46 87.2 51.8 119.5 autoMR
47 29.3 55.2 332.2 autoMR
48 321.6 68.0 333.7 autoMR
49 190.2 17.3 132.2 autoMR
50 5.3 76.8 346.1 autoMR
51 157.0 50.5 151.1 autoMR
52 90.4 47.4 0.7 autoMR
53 48.6 65.0 319.0 autoMR
54 15.5 85.1 359.5 autoMR
55 202.8 55.7 6.6 autoMR
56 10.8 76.7 165.0 autoMR
57 153.0 85.3 300.7 autoMR
58 350.3 81.3 257.6 autoMR
59 146.3 84.8 215.4 autoMR
60 28.3 46.5 289.1 autoMR
61 31.6 81.9 28.5 autoMR
62 58.3 58.0 40.9 autoMR
63 90.8 89.8 243.9 autoMR
64 19.6 70.3 148.4 autoMR
65 57.3 52.2 204.9 autoMR
66 348.7 62.0 254.8 autoMR
67 128.7 79.0 55.8 autoMR
68 46.3 87.0 38.9 autoMR
69 70.4 26.4 250.5 autoMR
Scoring 552 randomly sampled orientations and translations
Generating Statistics for TF SET #1 of 1
0% 100%
|======================================================================| DONE
Mean Score (Sigma): -6786.68 (269.92)
SET #1 of 1 TRIAL #1 of 28
--------------------------
Search Euler = 93.1 72.7 3.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest = -5241.75
New Top Fast Translation Function Score (FSS) = -5241.75
Top Peaks Without Clustering
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 0.999 0.000 0.059 -5241.7 2.42
2 0.957 0.000 0.086 -5250.5 2.38
3 0.957 0.000 0.947 -5277.6 2.23
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
Top 7 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #1 of 69
0% 100%
|========| DONE
Top Peaks With Clustering
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:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.957 0.000 0.947 -6122.7 2.23 0.0 2 -5277.6/ -5277.6
2 0.999 0.000 0.059 -6123.7 2.42 3.4 2 -5241.7/ -5241.7
3 0.916 0.000 0.336 -6162.8 1.94 12.1 1 -5333.6/ -5333.6
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
SET #1 of 1 TRIAL #2 of 28
--------------------------
Search Euler = 258.5 77.1 22.3, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5295.76/-5241.75
Top Peaks Without Clustering
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 0.550 0.000 0.104 -5295.8 2.40
2 0.217 -0.000 0.021 -5307.6 2.34
3 0.425 0.000 0.938 -5330.4 2.22
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
Top 5 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #2 of 69
0% 100%
|======| DONE
Top Peaks With Clustering
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:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.425 0.000 0.938 -6249.6 2.22 0.0 2 -5330.4/ -5330.4
2 0.383 -0.000 0.021 -6324.5 1.83 2.8 1 -5401.4/ -5401.4
3 0.550 0.000 0.104 -6327.0 2.40 5.3 1 -5295.8/ -5295.8
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
SET #1 of 1 TRIAL #3 of 28
--------------------------
Search Euler = 0.6 77.6 359.0, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5325.53/-5241.75
Top Peaks Without Clustering
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 0.975 0.000 0.113 -5325.5 2.70
2 0.933 0.000 0.058 -5385.9 2.36
3 0.100 0.000 0.308 -5392.1 2.32
Top 3 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #3 of 69
0% 100%
|====| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 2 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.975 0.000 0.113 -6085.5 2.70 0.0 1 -5325.5/ -5325.5
2 0.100 0.000 0.308 -6114.8 2.32 6.1 1 -5392.1/ -5392.1
SET #1 of 1 TRIAL #4 of 28
--------------------------
Search Euler = 318.6 66.9 328.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5081.29/-5241.75
New Top Fast Translation Function Score (FSS) = -5081.29
Top Peaks Without Clustering
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 0.171 -0.000 0.007 -5081.3 3.47
2 0.296 -0.000 0.229 -5217.9 2.69
Top 2 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #4 of 69
0% 100%
|===| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.171 -0.000 0.007 -5768.4 3.47 0.0 1 -5081.3/ -5081.3
SET #1 of 1 TRIAL #5 of 28
--------------------------
Search Euler = 52.2 54.3 61.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5276.26/-5081.29
Top Peaks Without Clustering
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 0.935 -0.000 0.939 -5276.3 2.81
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #5 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.935 -0.000 0.939 -6004.2 2.81 0.0 1 -5276.3/ -5276.3
SET #1 of 1 TRIAL #6 of 28
--------------------------
Search Euler = 112.2 60.2 114.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5051.66/-5081.29
New Top Fast Translation Function Score (FSS) = -5051.66
Top Peaks Without Clustering
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 0.067 0.000 0.457 -5051.7 2.78
2 0.150 0.000 0.429 -5162.5 2.24
3 0.275 0.000 0.040 -5197.6 2.07
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
Top 4 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #6 of 69
0% 100%
|=====| DONE
Top Peaks With Clustering
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:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.275 0.000 0.040 -5917.4 2.07 0.0 1 -5197.6/ -5197.6
2 0.067 0.000 0.457 -5927.9 2.78 14.0 1 -5051.7/ -5051.7
3 0.150 0.000 0.429 -6011.5 2.24 12.5 1 -5162.5/ -5162.5
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
SET #1 of 1 TRIAL #7 of 28
--------------------------
Search Euler = 331.0 73.7 145.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5298.21/-5051.66
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #8 of 28
--------------------------
Search Euler = 311.3 64.7 300.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5260.74/-5051.66
Top Peaks Without Clustering
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 0.183 0.000 0.012 -5260.7 2.65
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #8 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.183 0.000 0.012 -6001.3 2.65 0.0 1 -5260.7/ -5260.7
SET #1 of 1 TRIAL #9 of 28
--------------------------
Search Euler = 219.3 70.4 8.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5368.09/-5051.66
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #10 of 28
---------------------------
Search Euler = 334.3 64.4 146.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5209.57/-5051.66
Top Peaks Without Clustering
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 0.083 0.000 0.087 -5209.6 2.78
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #10 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.083 0.000 0.087 -5959.9 2.78 0.0 1 -5209.6/ -5209.6
SET #1 of 1 TRIAL #11 of 28
---------------------------
Search Euler = 84.4 66.6 5.7, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5093.81/-5051.66
Top Peaks Without Clustering
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 0.950 0.000 0.948 -5093.8 3.12
2 0.075 0.000 0.309 -5226.9 2.45
3 0.242 -0.000 0.226 -5257.5 2.29
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
Top 4 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #11 of 69
0% 100%
|=====| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 3 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.950 0.000 0.948 -5828.8 3.12 0.0 1 -5093.8/ -5093.8
2 0.075 0.000 0.309 -5922.1 2.45 11.0 1 -5226.9/ -5226.9
3 0.159 0.000 0.948 -5993.4 2.28 4.0 1 -5260.7/ -5260.7
SET #1 of 1 TRIAL #12 of 28
---------------------------
Search Euler = 90.6 70.2 132.3, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5160.73/-5051.66
Top Peaks Without Clustering
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 0.062 0.000 0.471 -5160.7 3.43
2 0.229 0.000 0.304 -5275.9 2.82
Top 2 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #12 of 69
0% 100%
|===| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 2 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.062 0.000 0.471 -5922.0 3.43 0.0 1 -5160.7/ -5160.7
2 0.229 0.000 0.304 -6070.3 2.82 6.4 1 -5275.9/ -5275.9
SET #1 of 1 TRIAL #13 of 28
---------------------------
Search Euler = 33.0 83.0 44.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5154.34/-5051.66
Top Peaks Without Clustering
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 0.999 0.000 0.393 -5154.3 2.97
2 0.916 0.000 0.004 -5240.8 2.53
3 0.957 -0.000 0.976 -5241.8 2.52
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
Top 4 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #13 of 69
0% 100%
|=====| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 3 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.916 0.000 0.004 -5940.5 2.53 0.0 2 -5240.8/ -5240.8
2 0.999 0.000 0.393 -5970.9 2.97 11.8 1 -5154.3/ -5154.3
3 0.957 -0.000 0.254 -6060.4 2.47 7.6 1 -5252.6/ -5252.6
SET #1 of 1 TRIAL #14 of 28
---------------------------
Search Euler = 313.8 71.4 333.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5033.33/-5051.66
New Top Fast Translation Function Score (FSS) = -5033.33
Top Peaks Without Clustering
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 0.961 0.000 0.976 -5033.3 3.04
2 0.961 -0.000 0.864 -5205.2 2.06
Top 2 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #14 of 69
0% 100%
|===| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 2 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.961 0.000 0.976 -5913.2 3.04 0.0 1 -5033.3/ -5033.3
2 0.961 -0.000 0.864 -6127.9 2.06 3.4 1 -5205.2/ -5205.2
SET #1 of 1 TRIAL #15 of 28
---------------------------
Search Euler = 196.4 46.1 306.8, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5480.21/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #16 of 28
---------------------------
Search Euler = 279.9 32.3 121.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5191.75/-5033.33
Top Peaks Without Clustering
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 0.376 0.000 0.144 -5191.7 2.55
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #16 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.376 0.000 0.144 -6107.8 2.55 0.0 1 -5191.7/ -5191.7
SET #1 of 1 TRIAL #17 of 28
---------------------------
Search Euler = 58.0 57.4 50.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5135.34/-5033.33
Top Peaks Without Clustering
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 0.110 0.000 0.031 -5135.3 3.81
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #17 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.110 0.000 0.031 -5906.5 3.81 0.0 1 -5135.3/ -5135.3
SET #1 of 1 TRIAL #18 of 28
---------------------------
Search Euler = 265.9 70.7 33.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5338.18/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #19 of 28
---------------------------
Search Euler = 123.1 12.7 211.3, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5427.94/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #20 of 28
---------------------------
Search Euler = 284.4 57.2 121.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5135.52/-5033.33
Top Peaks Without Clustering
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 0.333 -0.000 0.048 -5135.5 3.30
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #20 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.333 -0.000 0.048 -6042.3 3.30 0.0 1 -5135.5/ -5135.5
SET #1 of 1 TRIAL #21 of 28
---------------------------
Search Euler = 273.6 67.6 28.7, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5407.45/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #22 of 28
---------------------------
Search Euler = 317.9 62.3 62.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5244.35/-5033.33
Top Peaks Without Clustering
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 0.256 0.000 0.276 -5244.3 2.84
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #22 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.256 0.000 0.276 -6079.2 2.84 0.0 1 -5244.3/ -5244.3
SET #1 of 1 TRIAL #23 of 28
---------------------------
Search Euler = 100.3 76.2 4.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5433.49/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #24 of 28
---------------------------
Search Euler = 202.4 66.9 142.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5319.12/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #25 of 28
---------------------------
Search Euler = 46.1 29.4 322.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5549.69/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #26 of 28
---------------------------
Search Euler = 14.2 78.5 157.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5490.55/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #27 of 28
---------------------------
Search Euler = 329.1 71.0 332.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5368.86/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #28 of 28
---------------------------
Search Euler = 111.9 60.4 101.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5355.97/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
-------------------------
DEEP TRANSLATION FUNCTION
-------------------------
Best TFZ is NOT over Zscore cutoff
Search deep in RF list
---------------------------------
DEEP TRANSLATION FUNCTION #1 OF 1
---------------------------------
Set #1: Known MR solutions
(empty solution set - no components)
Scoring 552 randomly sampled orientations and translations
Generating Statistics for TF SET #1 of 1
0% 100%
|======================================================================| DONE
Mean Score (Sigma): -6786.68 (269.92)
SET #1 of 1 TRIAL #29 of 69 (TRIAL #1 of 41 deep)
-------------------------------------------------
Search Euler = 301.8 37.5 63.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5464.73/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #30 of 69 (TRIAL #2 of 41 deep)
-------------------------------------------------
Search Euler = 8.8 18.2 70.8, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5454.58/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #31 of 69 (TRIAL #3 of 41 deep)
-------------------------------------------------
Search Euler = 273.3 80.7 349.3, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5340.45/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #32 of 69 (TRIAL #4 of 41 deep)
-------------------------------------------------
Search Euler = 206.8 85.2 331.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5532.09/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #33 of 69 (TRIAL #5 of 41 deep)
-------------------------------------------------
Search Euler = 23.6 27.1 344.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5532.23/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #34 of 69 (TRIAL #6 of 41 deep)
-------------------------------------------------
Search Euler = 227.4 43.2 61.3, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5593.49/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #35 of 69 (TRIAL #7 of 41 deep)
-------------------------------------------------
Search Euler = 257.2 78.7 154.8, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5503.56/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #36 of 69 (TRIAL #8 of 41 deep)
-------------------------------------------------
Search Euler = 285.0 36.7 111.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5143.48/-5033.33
Top Peaks Without Clustering
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 0.551 -0.000 0.113 -5143.5 3.37
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #36 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.551 -0.000 0.113 -6047.2 3.37 0.0 1 -5143.5/ -5143.5
SET #1 of 1 TRIAL #37 of 69 (TRIAL #9 of 41 deep)
-------------------------------------------------
Search Euler = 26.7 76.4 147.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5086.64/-5033.33
Top Peaks Without Clustering
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 0.131 0.000 0.551 -5086.6 3.09
2 0.131 -0.000 0.440 -5137.6 2.83
Top 2 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #37 of 69
0% 100%
|===| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 2 sites over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.131 0.000 0.551 -5893.5 3.09 0.0 1 -5086.6/ -5086.6
2 0.131 -0.000 0.440 -5945.1 2.83 3.4 1 -5137.6/ -5137.6
SET #1 of 1 TRIAL #38 of 69 (TRIAL #10 of 41 deep)
--------------------------------------------------
Search Euler = 63.6 52.7 40.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5034.96/-5033.33
Top Peaks Without Clustering
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 0.130 -0.000 0.043 -5035.0 3.19
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #38 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.130 -0.000 0.043 -5755.7 3.19 0.0 1 -5035.0/ -5035.0
SET #1 of 1 TRIAL #39 of 69 (TRIAL #11 of 41 deep)
--------------------------------------------------
Search Euler = 310.9 48.6 57.0, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5262.24/-5033.33
Top Peaks Without Clustering
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 0.333 -0.000 0.986 -5262.2 2.52
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #39 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.333 -0.000 0.986 -6113.6 2.52 0.0 1 -5262.2/ -5262.2
SET #1 of 1 TRIAL #40 of 69 (TRIAL #12 of 41 deep)
--------------------------------------------------
Search Euler = 257.5 71.8 35.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5395.03/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #41 of 69 (TRIAL #13 of 41 deep)
--------------------------------------------------
Search Euler = 322.8 74.2 341.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5414.27/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #42 of 69 (TRIAL #14 of 41 deep)
--------------------------------------------------
Search Euler = 289.0 60.5 111.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5397.2/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #43 of 69 (TRIAL #15 of 41 deep)
--------------------------------------------------
Search Euler = 68.0 84.3 216.0, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5225.38/-5033.33
Top Peaks Without Clustering
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 0.294 0.000 0.195 -5225.4 3.45
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #43 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.294 0.000 0.195 -6040.9 3.45 0.0 1 -5225.4/ -5225.4
SET #1 of 1 TRIAL #44 of 69 (TRIAL #16 of 41 deep)
--------------------------------------------------
Search Euler = 310.6 55.5 59.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5094.81/-5033.33
Top Peaks Without Clustering
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 0.450 0.000 0.186 -5094.8 3.42
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #44 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.450 0.000 0.186 -5855.3 3.42 0.0 1 -5094.8/ -5094.8
SET #1 of 1 TRIAL #45 of 69 (TRIAL #17 of 41 deep)
--------------------------------------------------
Search Euler = 320.6 77.4 331.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5217.32/-5033.33
Top Peaks Without Clustering
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 0.984 0.000 0.951 -5217.3 2.90
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #45 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.984 0.000 0.951 -6088.5 2.90 0.0 1 -5217.3/ -5217.3
SET #1 of 1 TRIAL #46 of 69 (TRIAL #18 of 41 deep)
--------------------------------------------------
Search Euler = 87.2 51.8 119.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5412.9/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #47 of 69 (TRIAL #19 of 41 deep)
--------------------------------------------------
Search Euler = 29.3 55.2 332.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5447.82/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #48 of 69 (TRIAL #20 of 41 deep)
--------------------------------------------------
Search Euler = 321.6 68.0 333.7, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5321.94/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #49 of 69 (TRIAL #21 of 41 deep)
--------------------------------------------------
Search Euler = 190.2 17.3 132.2, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5572.51/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #50 of 69 (TRIAL #22 of 41 deep)
--------------------------------------------------
Search Euler = 5.3 76.8 346.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5651.05/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #51 of 69 (TRIAL #23 of 41 deep)
--------------------------------------------------
Search Euler = 157.0 50.5 151.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5453.39/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #52 of 69 (TRIAL #24 of 41 deep)
--------------------------------------------------
Search Euler = 90.4 47.4 0.7, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5180.77/-5033.33
Top Peaks Without Clustering
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 0.052 -0.000 0.066 -5180.8 3.63
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #52 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.052 -0.000 0.066 -5971.3 3.63 0.0 1 -5180.8/ -5180.8
SET #1 of 1 TRIAL #53 of 69 (TRIAL #25 of 41 deep)
--------------------------------------------------
Search Euler = 48.6 65.0 319.0, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5449.95/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #54 of 69 (TRIAL #26 of 41 deep)
--------------------------------------------------
Search Euler = 15.5 85.1 359.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5638.31/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #55 of 69 (TRIAL #27 of 41 deep)
--------------------------------------------------
Search Euler = 202.8 55.7 6.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5457.49/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #56 of 69 (TRIAL #28 of 41 deep)
--------------------------------------------------
Search Euler = 10.8 76.7 165.0, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5485.96/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #57 of 69 (TRIAL #29 of 41 deep)
--------------------------------------------------
Search Euler = 153.0 85.3 300.7, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5398.54/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #58 of 69 (TRIAL #30 of 41 deep)
--------------------------------------------------
Search Euler = 350.3 81.3 257.6, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5653.88/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #59 of 69 (TRIAL #31 of 41 deep)
--------------------------------------------------
Search Euler = 146.3 84.8 215.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5454.93/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #60 of 69 (TRIAL #32 of 41 deep)
--------------------------------------------------
Search Euler = 28.3 46.5 289.1, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5526.42/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #61 of 69 (TRIAL #33 of 41 deep)
--------------------------------------------------
Search Euler = 31.6 81.9 28.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5746.05/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #62 of 69 (TRIAL #34 of 41 deep)
--------------------------------------------------
Search Euler = 58.3 58.0 40.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5268.06/-5033.33
Top Peaks Without Clustering
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 0.838 -0.000 0.016 -5268.1 2.72
Top 1 translations before clustering will be rescored
Calculating Likelihood for TF SET #1 of 1 TRIAL #62 of 69
0% 100%
|==| DONE
Top Peaks With Clustering
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There was 1 site over 75% of top
The sites over 75% are:
# Frac X Frac Y Frac Z LLG Z-score Split #Group FSS-this-xyz/FSS-top
1 0.838 -0.000 0.016 -6214.6 2.72 0.0 1 -5268.1/ -5268.1
SET #1 of 1 TRIAL #63 of 69 (TRIAL #35 of 41 deep)
--------------------------------------------------
Search Euler = 90.8 89.8 243.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5544.32/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #64 of 69 (TRIAL #36 of 41 deep)
--------------------------------------------------
Search Euler = 19.6 70.3 148.4, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5455.79/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #65 of 69 (TRIAL #37 of 41 deep)
--------------------------------------------------
Search Euler = 57.3 52.2 204.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5315.89/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #66 of 69 (TRIAL #38 of 41 deep)
--------------------------------------------------
Search Euler = 348.7 62.0 254.8, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5465.16/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #67 of 69 (TRIAL #39 of 41 deep)
--------------------------------------------------
Search Euler = 128.7 79.0 55.8, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5449.89/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #68 of 69 (TRIAL #40 of 41 deep)
--------------------------------------------------
Search Euler = 46.3 87.0 38.9, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5405.49/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
SET #1 of 1 TRIAL #69 of 69 (TRIAL #41 of 41 deep)
--------------------------------------------------
Search Euler = 70.4 26.4 250.5, Ensemble = autoMR
Doing Fast Translation Function FFT...
Done
Fast Translation Function Score (FSS): Highest/Top = -5261.15/-5033.33
Top Peaks Without Clustering
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
No peaks within selection criteria
No translations within selection criteria for rescoring
Translation Function Table
--------------------------
SET ROT*deep Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 -6122.7 2.23 -6123.7 2.42 -6162.8 1.94 autoMR P 1 21 1
1 2 -6249.6 2.22 -6324.5 1.83 -6327.0 2.40 autoMR P 1 21 1
1 3 -6085.5 2.70 -6114.8 2.32 - - autoMR P 1 21 1
1 4 -5768.4 3.47 - - - - autoMR P 1 21 1
1 5 -6004.2 2.81 - - - - autoMR P 1 21 1
1 6 -5917.4 2.07 -5927.9 2.78 -6011.5 2.24 autoMR P 1 21 1
1 7 - - - - - - autoMR P 1 21 1
1 8 -6001.3 2.65 - - - - autoMR P 1 21 1
1 9 - - - - - - autoMR P 1 21 1
1 10 -5959.9 2.78 - - - - autoMR P 1 21 1
1 11 -5828.8 3.12 -5922.1 2.45 -5993.4 2.28 autoMR P 1 21 1
1 12 -5922.0 3.43 -6070.3 2.82 - - autoMR P 1 21 1
1 13 -5940.5 2.53 -5970.9 2.97 -6060.4 2.47 autoMR P 1 21 1
1 14 -5913.2 3.04 -6127.9 2.06 - - autoMR P 1 21 1
1 15 - - - - - - autoMR P 1 21 1
1 16 -6107.8 2.55 - - - - autoMR P 1 21 1
1 17 -5906.5 3.81 - - - - autoMR P 1 21 1
1 18 - - - - - - autoMR P 1 21 1
1 19 - - - - - - autoMR P 1 21 1
1 20 -6042.3 3.30 - - - - autoMR P 1 21 1
1 21 - - - - - - autoMR P 1 21 1
1 22 -6079.2 2.84 - - - - autoMR P 1 21 1
1 23 - - - - - - autoMR P 1 21 1
1 24 - - - - - - autoMR P 1 21 1
1 25 - - - - - - autoMR P 1 21 1
1 26 - - - - - - autoMR P 1 21 1
1 27 - - - - - - autoMR P 1 21 1
1 28 - - - - - - autoMR P 1 21 1
1 29* - - - - - - autoMR P 1 21 1
1 30* - - - - - - autoMR P 1 21 1
1 31* - - - - - - autoMR P 1 21 1
1 32* - - - - - - autoMR P 1 21 1
1 33* - - - - - - autoMR P 1 21 1
1 34* - - - - - - autoMR P 1 21 1
1 35* - - - - - - autoMR P 1 21 1
1 36* -6047.2 3.37 - - - - autoMR P 1 21 1
1 37* -5893.5 3.09 -5945.1 2.83 - - autoMR P 1 21 1
1 38* -5755.7 3.19 - - - - autoMR P 1 21 1
1 39* -6113.6 2.52 - - - - autoMR P 1 21 1
1 40* - - - - - - autoMR P 1 21 1
1 41* - - - - - - autoMR P 1 21 1
1 42* - - - - - - autoMR P 1 21 1
1 43* -6040.9 3.45 - - - - autoMR P 1 21 1
1 44* -5855.3 3.42 - - - - autoMR P 1 21 1
1 45* -6088.5 2.90 - - - - autoMR P 1 21 1
1 46* - - - - - - autoMR P 1 21 1
1 47* - - - - - - autoMR P 1 21 1
1 48* - - - - - - autoMR P 1 21 1
1 49* - - - - - - autoMR P 1 21 1
1 50* - - - - - - autoMR P 1 21 1
1 51* - - - - - - autoMR P 1 21 1
1 52* -5971.3 3.63 - - - - autoMR P 1 21 1
1 53* - - - - - - autoMR P 1 21 1
1 54* - - - - - - autoMR P 1 21 1
1 55* - - - - - - autoMR P 1 21 1
1 56* - - - - - - autoMR P 1 21 1
1 57* - - - - - - autoMR P 1 21 1
1 58* - - - - - - autoMR P 1 21 1
1 59* - - - - - - autoMR P 1 21 1
1 60* - - - - - - autoMR P 1 21 1
1 61* - - - - - - autoMR P 1 21 1
1 62* -6214.6 2.72 - - - - autoMR P 1 21 1
1 63* - - - - - - autoMR P 1 21 1
1 64* - - - - - - autoMR P 1 21 1
1 65* - - - - - - autoMR P 1 21 1
1 66* - - - - - - autoMR P 1 21 1
1 67* - - - - - - autoMR P 1 21 1
1 68* - - - - - - autoMR P 1 21 1
1 69* - - - - - - autoMR P 1 21 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = -5755.73
Top TFZ = 3.81
Mean TF = -6786.68
Percent used for purge = 75%
Cutoff for acceptance = -6013.5
TFZ used for final selection = 8
Number of solutions over TF final cutoff = 20
Number of solutions over TFZ final cutoff = 0
Number of solutions over TF & TFZ cutoff = 0
Number of solutions stored before final selection = 42
Number of solutions stored (deleted) after final selection = 20 (22)
$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 $$
1 -5755.73 3.19
2 -5768.36 3.47
3 -5828.81 3.12
4 -5855.30 3.42
5 -5893.51 3.09
6 -5906.50 3.81
7 -5913.17 3.04
8 -5917.42 2.07
9 -5921.95 3.43
10 -5922.10 2.45
11 -5927.88 2.78
12 -5940.55 2.53
13 -5945.13 2.83
14 -5959.95 2.78
15 -5970.86 2.97
16 -5971.31 3.63
17 -5993.37 2.28
18 -6001.33 2.65
19 -6004.23 2.81
20 -6011.49 2.24
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 0 mins 14.67 secs ( 14.67 secs)
Finished: Mon Feb 9 11:16:47 2015
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS 2.5.7 ***
*************************************************************************************
---------
ENSEMBLES
---------
Packing Ensemble: autoMR
-----------------
ENSEMBLE SYMMETRY
-----------------
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 = 519
Structure with lowest rms = MODEL_UNMOD_loc0_ALL_c1_tl95_r3_allatom.pdb (0.1)
Trace length = 15
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 20 solutions to pack
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 NO P 1 21 1 RFZ=2.3 TFZ=3.2
2 >1 NO P 1 21 1 RFZ=3.0 TFZ=3.5
3 >1 NO P 1 21 1 RFZ=2.8 TFZ=3.1
4 1 0 YES P 1 21 1 RFZ=2.2 TFZ=3.4
5 2 0 YES P 1 21 1 RFZ=2.3 TFZ=3.1
6 >1 NO P 1 21 1 RFZ=2.6 TFZ=3.8
7 3 0 YES P 1 21 1 RFZ=2.7 TFZ=3.0
8 4 0 YES P 1 21 1 RFZ=2.9 TFZ=2.1
9 5 0 YES P 1 21 1 RFZ=2.7 TFZ=3.4
10 >1 NO P 1 21 1 RFZ=2.8 TFZ=2.4
11 6 0 YES P 1 21 1 RFZ=2.9 TFZ=2.8
12 >1 NO P 1 21 1 RFZ=2.7 TFZ=2.5
13 7 0 YES P 1 21 1 RFZ=2.3 TFZ=2.8
14 8 0 YES P 1 21 1 RFZ=2.8 TFZ=2.8
15 9 0 YES P 1 21 1 RFZ=2.7 TFZ=3.0
16 >1 NO P 1 21 1 RFZ=2.1 TFZ=3.6
17 10 0 YES P 1 21 1 RFZ=2.8 TFZ=2.3
18 >1 NO P 1 21 1 RFZ=2.9 TFZ=2.6
19 11 0 YES P 1 21 1 RFZ=3.0 TFZ=2.8
20 12 0 YES P 1 21 1 RFZ=2.9 TFZ=2.2
12 accepted of 20 solutions
------------
OUTPUT FILES
------------
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.1.pdb
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.1.1.pdb
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.sol
CPU Time: 0 days 0 hrs 0 mins 15.23 secs ( 15.23 secs)
Finished: Mon Feb 9 11:16:48 2015
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.7 ***
*************************************************************************************
Composition Table
-----------------
Total Scattering = 14350.1
Ensemble Fraction Scattering
autoMR 99.01%
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1 21 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Patterson (Number): 5.00 9.97 (102)
There were no non-origin Patterson peaks
No translational ncs found or input
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
High resolution limit imposed by solution list = 3.67
Outliers with a probability less than 1e-06 will be rejected
There were 0 (0.0000%) reflections rejected
No reflections are outliers
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Selected Data (Number): 3.67 15.19 (278)
-------------------
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 (223)
- half number of centrics (55/2)
= -250
With correction for SigF,
Wilson log(likelihood) = -249.325
----------
ENSEMBLING
----------
Ensembling Table
----------------
Resolution of Ensembles: 3.66446
Ensemble Scat% Radius Model# Rel-B RMS
autoMR 99.0 16.01 1 -13.3 0.183
2 -13.4 0.183
3 -13.4 0.183
4 -13.4 0.183
5 -13.3 0.183
6 -13.3 0.183
7 -13.4 0.183
8 -13.3 0.183
9 -13.4 0.183
10 -13.4 0.183
11 -13.3 0.183
12 -13.4 0.183
13 -13.4 0.183
14 -13.4 0.183
15 -13.4 0.183
16 -13.3 0.183
17 -13.4 0.183
18 -13.4 0.183
19 -13.4 0.183
20 -13.3 0.183
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MAP CELL SCALE: FIX
LAST ONLY : FALSE
There are 12 solutions to refine
Refining solutions
0% 100%
|=============| DONE
REFINING SET # 1 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 26 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5854.663 -36.214 5818.449
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 34.7 84.3 354.3 FRAC 0.35 -0.14 0.42 BFAC 25.67
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 2 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 30 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5894.251 -33.291 5860.960
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 24.1 75.8 148.0 FRAC 0.14 0.00 0.56 BFAC 24.61
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 3 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 38 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5905.510 -15.069 5890.441
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 323.4 89.2 292.0 FRAC 0.63 -0.05 0.78 BFAC 24.45
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 4 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5913.805 -41.246 5872.559
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 104.3 58.6 121.8 FRAC 0.22 0.01 0.03 BFAC 24.58
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 5 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 34 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5925.716 -30.414 5895.302
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 87.3 75.4 133.7 FRAC 0.06 0.02 0.48 BFAC 24.96
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 6 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 32 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5926.265 -29.448 5896.818
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 137.1 70.4 84.8 FRAC -0.12 -0.02 0.70 BFAC 25.28
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 7 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 34 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5948.004 -29.317 5918.687
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 24.9 76.0 146.8 FRAC 0.13 0.00 0.44 BFAC 24.52
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 8 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5959.056 -28.275 5930.781
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 326.4 63.8 146.7 FRAC 0.07 0.01 0.12 BFAC 24.41
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 9 OF 12
----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5969.675 -33.500 5936.175
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 25.4 120.8 54.8 FRAC 1.07 0.01 0.34 BFAC 25.37
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 10 OF 12
-----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 32 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-5988.979 -25.233 5963.746
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 54.6 81.6 36.0 FRAC 0.06 0.02 1.09 BFAC 24.50
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 11 OF 12
-----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 29 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-6004.973 -30.893 5974.080
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 297.3 12.0 195.8 FRAC 0.90 0.03 1.12 BFAC 24.95
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
REFINING SET # 12 OF 12
-----------------------
Performing Minimization...
Done
--- Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-6011.845 -35.780 5976.064
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 87.6 95.1 129.3 FRAC 0.32 0.10 0.46 BFAC 25.46
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS
$TABLE : Refinement After Placing Component #1 (autoMR 3.67A) :
$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 $$
1 -7.60 -5913.17 61.05 55.60
2 -17.73 -5993.37 59.33 57.10
3 -20.82 -5959.95 56.86 53.72
4 -21.46 -5927.88 60.04 55.52
5 -21.80 -5945.13 56.61 55.12
6 -22.62 -5921.95 57.27 55.04
7 -23.11 -6004.23 59.60 56.58
8 -25.45 -5970.86 60.73 56.60
9 -25.72 -5893.51 59.58 58.12
10 -27.68 -6011.49 61.42 56.40
11 -27.98 -5855.30 59.56 53.51
12 -33.69 -5917.42 60.24 55.83
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Calculating Duplicates for 12 solutions
0% 100%
|=============| DONE
No Template Solution for comparison
No duplicate solutions pruned
No solutions moved to match template
Refinement Table (Unsorted)
---------------------------
Refinement to full resolution
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 11 -5855.3 53.5 3.4 -28.0 59.6 YES P 1 21 1
2 9 -5893.5 58.1 3.1 -25.7 59.6 YES P 1 21 1
3 1 -5913.2 55.6 3.0 -7.6 61.1 YES P 1 21 1
4 12 -5917.4 55.8 2.1 -33.7 60.2 YES P 1 21 1
5 6 -5922.0 55.0 3.4 -22.6 57.3 YES P 1 21 1
6 4 -5927.9 55.5 2.8 -21.5 60.0 YES P 1 21 1
7 5 -5945.1 55.1 2.8 -21.8 56.6 YES P 1 21 1
8 3 -5959.9 53.7 2.8 -20.8 56.9 YES P 1 21 1
9 8 -5970.9 56.6 3.0 -25.5 60.7 YES P 1 21 1
10 2 -5993.4 57.1 2.3 -17.7 59.3 YES P 1 21 1
11 7 -6004.2 56.6 2.8 -23.1 59.6 YES P 1 21 1
12 10 -6011.5 56.4 2.2 -27.7 61.4 YES P 1 21 1
Refinement Table (Sorted)
-------------------------
Refinement to full resolution
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
3 1 -5913.2 55.6 3.0 -7.6 61.1 YES P 1 21 1
10 2 -5993.4 57.1 2.3 -17.7 59.3 YES P 1 21 1
8 3 -5959.9 53.7 2.8 -20.8 56.9 YES P 1 21 1
6 4 -5927.9 55.5 2.8 -21.5 60.0 YES P 1 21 1
7 5 -5945.1 55.1 2.8 -21.8 56.6 YES P 1 21 1
5 6 -5922.0 55.0 3.4 -22.6 57.3 YES P 1 21 1
11 7 -6004.2 56.6 2.8 -23.1 59.6 YES P 1 21 1
9 8 -5970.9 56.6 3.0 -25.5 60.7 YES P 1 21 1
2 9 -5893.5 58.1 3.1 -25.7 59.6 YES P 1 21 1
12 10 -6011.5 56.4 2.2 -27.7 61.4 YES P 1 21 1
1 11 -5855.3 53.5 3.4 -28.0 59.6 YES P 1 21 1
4 12 -5917.4 55.8 2.1 -33.7 60.2 YES P 1 21 1
Ensembling Table
----------------
Resolution of Ensembles: 3.66446
Range of delta-VRMS and VRMS given over current solution list (12 solution(s))
Ensemble Scat% Radius Model# Rel-B RMS Delta-VRMS min/max (VRMS min/max)
autoMR 99.0 16.01 1 -13.3 0.183 +0.000/+0.000 (0.183/0.183)
2 -13.4 0.183 (0.183/0.183)
3 -13.4 0.183 (0.183/0.183)
4 -13.4 0.183 (0.183/0.183)
5 -13.3 0.183 (0.183/0.183)
6 -13.3 0.183 (0.183/0.183)
7 -13.4 0.183 (0.183/0.183)
8 -13.3 0.183 (0.183/0.183)
9 -13.4 0.183 (0.183/0.183)
10 -13.4 0.183 (0.183/0.183)
11 -13.3 0.183 (0.183/0.183)
12 -13.4 0.183 (0.183/0.183)
13 -13.4 0.183 (0.183/0.183)
14 -13.4 0.183 (0.183/0.183)
15 -13.4 0.183 (0.183/0.183)
16 -13.3 0.183 (0.183/0.183)
17 -13.4 0.183 (0.183/0.183)
18 -13.4 0.183 (0.183/0.183)
19 -13.4 0.183 (0.183/0.183)
20 -13.3 0.183 (0.183/0.183)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = -7.59659
Mean LLG = -6786.68
Percent used for purge = 75%
Cutoff for acceptance = -1702.4
Number of solutions stored before purge = 12
Number of solutions stored (deleted) after purge = 12 (0)
---------------
TFZ EQUIVALENTS
---------------
Calculation of TFZ Equivalents
Refined TFZ equivalents calculated
1 top TFZ equivalents calculated
TFZ equivalent calculation for top solution #1 of 1
Generating Statistics
0% 100%
|========================================================================| DONE
Mean Score (Sigma): -78.42 (7.99)
Refined TF/TFZ equivalent = -7.60/8.9 (Unrefined TF/TFZ=-5913.17/3.0)
------------
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)
Calculation of Map Coefficients
-------------------------------
1 top map coefficients calculated
Map coefficient calculated for top solution #1
SOLU SPAC P 1 21 1
SOLU 6DIM ENSE autoMR EULER 323.4 89.2 292.0 FRAC 0.63 -0.05 0.78 BFAC 24.45
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.18 0.18 0.18 0.18 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 #VRMS 0.18 0.18 0.18
0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18 0.18
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.1.pdb
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.1.1.pdb
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.1.mtz
phaser_loc0_ALL_c1_tl95_r3_allatom_UNMOD.sol
CPU Time: 0 days 0 hrs 0 mins 18.87 secs ( 18.87 secs)
Finished: Mon Feb 9 11:16:51 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
Current is Best Solution (first search)
New Best LLG : -7.6 (3.67)
Best Search Component so far: autoMR
CPU Time: 0 days 0 hrs 0 mins 18.91 secs ( 18.91 secs)
Finished: Mon Feb 9 11:16:51 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
First component
Use higher resolution for search
CPU Time: 0 days 0 hrs 0 mins 18.91 secs ( 18.91 secs)
Finished: Mon Feb 9 11:16:51 2015
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.7 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR *
CPU Time: 0 days 0 hrs 0 mins 18.91 secs ( 18.91 secs)
Finished: Mon Feb 9 11:16:51 2015
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.7 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1 21 1
Patterson Symmetry: P 1 2/m 1
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Patterson (Number): 5.00 9.97 (102)
There were no non-origin Patterson peaks
No translational ncs found or input
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Expected LLG
------------
Target = 120.000
eLLG = 120.138 (at 3.66A)
eLLG indicates that placement of ensemble "autoMR" will be straightforward
The data are sufficient to exceed the eLLG target
Outliers with a probability less than 1e-06 will be rejected
There were 0 (0.0000%) reflections rejected
No reflections are outliers
Resolution of All Data (Number): 0.81 15.19 (22113)
Resolution of Selected Data (Number): 0.81 15.19 (22113)
-------------------
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 (20826)
- half number of centrics (1287/2)
= -21469
With correction for SigF,
Wilson log(likelihood) = -21497.1
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
Ensemble configured to resolution 0.81
PDB file # 1: MODEL_UNMOD_loc0_ALL_c1_tl95_r3_allatom.pdb
This pdb file contains 20 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #1 with respect to the real structure is 0.10
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #2 with respect to the real structure is 0.10
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #3 with respect to the real structure is 0.10
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #4 with respect to the real structure is 0.10
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #5 with respect to the real structure is 0.10
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #6 with respect to the real structure is 0.10
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #7 with respect to the real structure is 0.10
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #8 with respect to the real structure is 0.10
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #9 with respect to the real structure is 0.10
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #10 with respect to the real structure is 0.10
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #11 with respect to the real structure is 0.10
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #12 with respect to the real structure is 0.10
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #13 with respect to the real structure is 0.10
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #14 with respect to the real structure is 0.10
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #15 with respect to the real structure is 0.10
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #16 with respect to the real structure is 0.10
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #17 with respect to the real structure is 0.10
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #18 with respect to the real structure is 0.10
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #19 with respect to the real structure is 0.10
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.04 to 2.67
The initial RmsD of model #20 with respect to the real structure is 0.10
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = -0.008282 / 7.034892
Final VRMS delta = 0.000000
Electron Density Calculation
0% 100%
|==
$TEXT:Warning: $$ Baubles Markup $$
-------------------------------------------------------------------------------------
OUT OF MEMORY ERROR: std::bad_alloc
-------------------------------------------------------------------------------------
$$
--------------------
EXIT STATUS: FAILURE
--------------------
CPU Time: 0 days 0 hrs 0 mins 46.48 secs ( 46.48 secs)
Finished: Mon Feb 9 11:17:19 2015