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Opened 2 months ago
Closed 2 months ago
#18413 closed defect (duplicate)
QScore: scores is None
| Reported by: | Owned by: | Tristan Croll | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Third Party | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: macOS-15.5-arm64-arm-64bit
ChimeraX Version: 1.10 (2025-06-26 08:57:52 UTC)
Description
Replace this text with list of actions that caused this problem to occur
Log:
UCSF ChimeraX version: 1.10 (2025-06-26)
© 2016-2025 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open /Users/rk-mm2025/Desktop/IDAd-tail_APO/J2269_007_volume_map_sharp.mrc
> format mrc
Opened J2269_007_volume_map_sharp.mrc as #1, grid size 420,420,420, pixel
0.873, shown at level 0.0453, step 2, values float32
> select #2/C:274-292
Nothing selected
> select #2/C:274-292
Nothing selected
> volume gaussian #1 sDev 1.3
Opened J2269_007_volume_map_sharp.mrc gaussian as #2, grid size 420,420,420,
pixel 0.873, shown at step 1, values float32
> open "/Users/rk-mm2025/Desktop/IDAd-tail_APO/MDFF_IDA-d_APO tail-
> coot-199.pdb"
Chain information for MDFF_IDA-d_APO tail-coot-199.pdb #3
---
Chain | Description
B | No description available
C | No description available
E | No description available
R | No description available
S | No description available
> hide atoms
> show cartoons
> transparency #2-3 40
> volume #2 level 0.03211
> select #3/C:305-312
56 atoms, 55 bonds, 8 residues, 1 model selected
> color sel red
> volume #1 level 0.1492
> select add #1
56 atoms, 55 bonds, 8 residues, 3 models selected
> select add #3
15297 atoms, 15569 bonds, 7 pseudobonds, 1941 residues, 4 models selected
> select subtract #3
2 models selected
> transparency #1.1 50
> volume #2 level 0.04061
> volume #2 level 0.05193
> open "/Users/rk-mm2025/Dropbox/Shimo 2024/linux @ labo./dynein d/dynein d
> tail/afold_IDA d/IDA-D-HC-J1787.pdb"
> open /Users/rk-mm2025/Desktop/IDAd-tail_APO/IDA-D-HC-J1787.pdb
Chain information for IDA-D-HC-J1787.pdb #4
---
Chain | Description
A | No description available
> ui tool show Matchmaker
> open /Users/rk-mm2025/Desktop/IDAd-tail_APO/IDAd_tail_HC1-1500MM661-830.pdb
Chain information for IDAd_tail_HC1-1500MM661-830.pdb #5
---
Chain | Description
La Lb | No description available
Lc | No description available
Ld | No description available
Le | No description available
Lf | No description available
> close #4
> hide atoms
> show cartoons
> ui tool show Matchmaker
> matchmaker #!5 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_tail_HC1-1500MM661-830.pdb, chain Lc (#5), sequence alignment score =
2843.7
RMSD between 216 pruned atom pairs is 1.182 angstroms; (across all 727 pairs:
4.888)
> matchmaker #!5 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_tail_HC1-1500MM661-830.pdb, chain Lc (#5), sequence alignment score =
2843.7
RMSD between 216 pruned atom pairs is 1.182 angstroms; (across all 727 pairs:
4.888)
> open /Users/rk-mm2025/Desktop/IDAd-tail_APO/IDAd_HC_J2050.pdb
Summary of feedback from opening /Users/rk-mm2025/Desktop/IDAd-
tail_APO/IDAd_HC_J2050.pdb
---
warnings | Start residue of secondary structure not found: HELIX 1 1 MET B 29 PHE B 37 1 9
Start residue of secondary structure not found: HELIX 2 2 PRO B 41 LYS B 50 1
10
Start residue of secondary structure not found: HELIX 3 3 ARG B 61 GLU B 69 1
9
Start residue of secondary structure not found: HELIX 4 4 ALA B 88 ASP B 97 1
10
Start residue of secondary structure not found: HELIX 5 5 MET B 101 LEU B 103
1 3
96 messages similar to the above omitted
Chain information for IDAd_HC_J2050.pdb #4
---
Chain | Description
A | No description available
> ui tool show Matchmaker
> color #5 #ff40ffff
> color #5 #9437ffff
> color #5 #00fdffff
> hide #!5 models
> ui tool show Matchmaker
> matchmaker #4 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_HC_J2050.pdb, chain A (#4), sequence alignment score = 3080.8
RMSD between 410 pruned atom pairs is 1.215 angstroms; (across all 778 pairs:
3.468)
> matchmaker #4 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_HC_J2050.pdb, chain A (#4), sequence alignment score = 3080.8
RMSD between 410 pruned atom pairs is 1.215 angstroms; (across all 778 pairs:
3.468)
> select #3/C:305-322
127 atoms, 126 bonds, 18 residues, 1 model selected
> select #3/C:280-322
325 atoms, 326 bonds, 43 residues, 1 model selected
> ui tool show "Fit in Map"
> fitmap sel inMap #1
Fit molecule MDFF_IDA-d_APO tail-coot-199.pdb (#3) to map
J2269_007_volume_map_sharp.mrc (#1) using 325 atoms
average map value = 0.2307, steps = 44
shifted from previous position = 0.219
rotated from previous position = 0.45 degrees
atoms outside contour = 163, contour level = 0.14918
Position of MDFF_IDA-d_APO tail-coot-199.pdb (#3) relative to
J2269_007_volume_map_sharp.mrc (#1) coordinates:
Matrix rotation and translation
0.99998349 -0.00466208 0.00335991 0.03793426
0.00464400 0.99997480 0.00536917 -2.15759997
-0.00338486 -0.00535348 0.99997994 1.51448106
Axis -0.68216893 0.42909862 0.59204723
Axis point -0.00000000 287.49116319 398.79894484
Rotation angle (degrees) 0.45030549
Shift along axis -0.05505642
> select #3/C:300-322
169 atoms, 169 bonds, 23 residues, 1 model selected
> fitmap sel inMap #1
Fit molecule MDFF_IDA-d_APO tail-coot-199.pdb (#3) to map
J2269_007_volume_map_sharp.mrc (#1) using 169 atoms
average map value = 0.1737, steps = 108
shifted from previous position = 1.15
rotated from previous position = 9.52 degrees
atoms outside contour = 116, contour level = 0.14918
Position of MDFF_IDA-d_APO tail-coot-199.pdb (#3) relative to
J2269_007_volume_map_sharp.mrc (#1) coordinates:
Matrix rotation and translation
0.98956549 -0.00943737 0.14377441 -27.84801760
-0.00395089 0.99570011 0.09255093 -18.88960863
-0.14402964 -0.09215325 0.98527318 47.51907909
Axis -0.54004090 0.84148588 0.01604147
Axis point 307.81111449 0.00000000 216.38507572
Rotation angle (degrees) 9.84651490
Shift along axis -0.09399437
> select #4/C:300-322
Nothing selected
> select #4/C:300-322
Nothing selected
> select #4/A:300-322
169 atoms, 169 bonds, 23 residues, 1 model selected
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 169 atoms
average map value = 0.1745, steps = 172
shifted from previous position = 2.6
rotated from previous position = 11.6 degrees
atoms outside contour = 109, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.39822814 -0.89930870 -0.18071583 353.30087634
0.91678001 0.38366237 0.11098468 -158.19462749
-0.03047563 -0.20987388 0.97725339 0.69642366
Axis -0.17340665 -0.08119668 0.98149744
Axis point 299.82716313 183.02450992 0.00000000
Rotation angle (degrees) 67.69282907
Shift along axis -47.73630590
> ui mousemode right "translate selected models"
> view matrix models
> #4,0.39823,-0.89931,-0.18072,348.22,0.91678,0.38366,0.11098,-158.28,-0.030476,-0.20987,0.97725,-0.84257
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 169 atoms
average map value = 0.1116, steps = 88
shifted from previous position = 1.33
rotated from previous position = 7.98 degrees
atoms outside contour = 139, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.48298572 -0.83696290 -0.25732838 334.69943459
0.87403681 0.47852935 0.08407927 -161.85453215
0.05276796 -0.26552356 0.96265922 -4.01574618
Axis -0.19710714 -0.17483326 0.96466684
Axis point 311.45495561 197.71889178 0.00000000
Rotation angle (degrees) 62.47813055
Shift along axis -41.54794928
> view matrix models
> #4,0.48299,-0.83696,-0.25733,333.43,0.87404,0.47853,0.084079,-163.76,0.052768,-0.26552,0.96266,-7.8784
> select #4/A:300-330
225 atoms, 225 bonds, 31 residues, 1 model selected
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 225 atoms
average map value = 0.09093, steps = 272
shifted from previous position = 5.12
rotated from previous position = 22.6 degrees
atoms outside contour = 188, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.43258754 -0.68065807 -0.59124666 397.74495754
0.83741677 0.54632347 -0.01624267 -142.81380748
0.33406763 -0.48809349 0.80632720 18.44150644
Axis -0.25652399 -0.50305160 0.82530875
Axis point 339.65760650 295.56577087 0.00000000
Rotation angle (degrees) 66.88243370
Shift along axis -14.96847255
> ui mousemode right "translate selected models"
> view matrix models
> #4,0.43259,-0.68066,-0.59125,403.15,0.83742,0.54632,-0.016243,-143.18,0.33407,-0.48809,0.80633,20.888
> view matrix models
> #4,0.43259,-0.68066,-0.59125,404.51,0.83742,0.54632,-0.016243,-144.55,0.33407,-0.48809,0.80633,20.403
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 225 atoms
average map value = 0.1522, steps = 292
shifted from previous position = 2.59
rotated from previous position = 15.2 degrees
atoms outside contour = 163, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.42491760 -0.48800977 -0.76242475 409.44540246
0.81720207 0.56909250 0.09118388 -176.43588039
0.38939158 -0.66180072 0.64062001 91.90530058
Axis -0.39700969 -0.60729296 0.68817045
Axis point 404.49909911 368.71810619 0.00000000
Rotation angle (degrees) 71.49937188
Shift along axis 7.84098673
> ui mousemode right "translate selected models"
> view matrix models
> #4,0.42492,-0.48801,-0.76242,399.28,0.8172,0.56909,0.091184,-164.69,0.38939,-0.6618,0.64062,89.887
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 225 atoms
average map value = 0.06797, steps = 580
shifted from previous position = 1.95
rotated from previous position = 38.4 degrees
atoms outside contour = 203, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.27302490 0.09182258 -0.95761476 353.41568098
0.60848650 0.75452614 0.24583425 -199.78269899
0.74511850 -0.64981452 0.15013162 134.67853933
Axis -0.44960221 -0.85474647 0.25935751
Axis point 150.89019328 0.00000000 276.48100683
Rotation angle (degrees) 84.90304703
Shift along axis 46.79697802
> ui mousemode right "translate selected models"
> view matrix models
> #4,0.42492,-0.48801,-0.76242,408.28,0.8172,0.56909,0.091184,-175.04,0.38939,-0.6618,0.64062,94.352
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 225 atoms
average map value = 0.1138, steps = 144
shifted from previous position = 2.16
rotated from previous position = 23.5 degrees
atoms outside contour = 175, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.34542772 -0.14408879 -0.92731770 391.98402497
0.69991340 0.69780232 0.15229301 -194.78005151
0.62514072 -0.70164831 0.34188994 127.96156837
Axis -0.43511372 -0.79103323 0.43004938
Axis point 164.00022891 0.00000000 325.03154881
Rotation angle (degrees) 78.89778000
Shift along axis 38.54965882
> ui tool show Matchmaker
> matchmaker #4 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_HC_J2050.pdb, chain A (#4), sequence alignment score = 3080.8
RMSD between 410 pruned atom pairs is 1.215 angstroms; (across all 778 pairs:
3.468)
> matchmaker #4 to #3
Parameters
---
Chain pairing | bb
Alignment algorithm | Needleman-Wunsch
Similarity matrix | BLOSUM-62
SS fraction | 0.3
Gap open (HH/SS/other) | 18/18/6
Gap extend | 1
SS matrix | | | H | S | O
---|---|---|---
H | 6 | -9 | -6
S | | 6 | -6
O | | | 4
Iteration cutoff | 2
Matchmaker MDFF_IDA-d_APO tail-coot-199.pdb, chain C (#3) with
IDAd_HC_J2050.pdb, chain A (#4), sequence alignment score = 3080.8
RMSD between 410 pruned atom pairs is 1.215 angstroms; (across all 778 pairs:
3.468)
> select #4/A:240-330
705 atoms, 712 bonds, 91 residues, 1 model selected
> select #4/A:260-330
543 atoms, 545 bonds, 71 residues, 1 model selected
> fitmap sel inMap #1
Fit molecule IDAd_HC_J2050.pdb (#4) to map J2269_007_volume_map_sharp.mrc (#1)
using 543 atoms
average map value = 0.1481, steps = 92
shifted from previous position = 1.85
rotated from previous position = 12.4 degrees
atoms outside contour = 363, contour level = 0.14918
Position of IDAd_HC_J2050.pdb (#4) relative to J2269_007_volume_map_sharp.mrc
(#1) coordinates:
Matrix rotation and translation
0.30634113 -0.94263695 -0.13262988 373.60522862
0.94938774 0.29238608 0.11477497 -145.89824746
-0.06941199 -0.16107747 0.98449785 -2.95813398
Axis -0.14419336 -0.03304520 0.98899762
Axis point 287.35860006 176.93113862 0.00000000
Rotation angle (degrees) 73.04547930
Shift along axis -51.97574555
> save /Users/rk-mm2025/Desktop/IDAd-tail_APO/IDAd_HC_260-330_J2050.pdb models
> #4
> hide #!2 models
> show #!2 models
> volume #2 level 0.06932
> ui tool show "Model-map Q-Score"
> style #4 stick
Changed 7808 atom styles
> color #4 byhetero
> transparency #1 60
> qscore #4 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails true assignAttr
> false
WARNING: the following residues in #4 have atoms outside the bounds of volume
#1 and will be excluded from the Q-score calculation:
#4/A:942,965-966,969,973,979,984-985,987-999
Chain Number Name Qavg Qworst Qbb Qsc
-------------------------------------------------------
A 1 MET 0.198 -0.501 -0.135 0.531
A 2 PRO -0.217 -0.758 -0.274 -0.141
A 3 GLY -0.045 -0.796 -0.045 N/A
A 4 VAL -0.265 -0.626 -0.144 -0.427
A 5 ALA 0.149 -0.022 0.166 0.079
A 6 VAL 0.057 -0.571 0.066 0.046
A 7 LEU -0.093 -0.828 -0.190 0.004
A 8 GLY -0.360 -0.744 -0.360 N/A
A 9 THR -0.069 -0.593 -0.056 -0.085
A 10 LYS 0.161 -0.545 0.265 0.077
A 11 GLY 0.011 -0.383 0.011 N/A
A 12 VAL 0.093 -0.539 0.164 -0.002
A 13 VAL 0.184 -0.493 0.268 0.073
A 14 PRO -0.034 -0.818 0.171 -0.307
A 15 LYS 0.202 -0.541 0.175 0.223
A 16 PRO -0.088 -0.717 -0.461 0.411
A 17 LYS -0.093 -0.665 -0.130 -0.064
A 18 ALA 0.262 -0.375 0.275 0.213
A 19 ARG 0.192 -0.716 0.018 0.292
A 20 PHE 0.043 -0.683 -0.146 0.151
A 21 GLY 0.110 -0.563 0.110 N/A
A 22 ALA -0.123 -0.526 -0.038 -0.462
A 23 ARG 0.014 -0.852 0.134 -0.055
A 24 PRO -0.151 -0.748 -0.324 0.079
A 25 GLN 0.151 -0.392 0.287 0.043
A 26 PRO -0.182 -0.526 -0.046 -0.363
A 27 VAL -0.061 -0.608 -0.163 0.075
A 28 ALA 0.028 -0.821 -0.064 0.394
A 29 GLN 0.328 -0.099 0.342 0.317
A 30 ASP 0.056 -0.460 -0.255 0.366
A 31 ALA -0.149 -0.689 -0.014 -0.689
A 32 THR 0.064 -0.580 0.255 -0.190
A 33 GLY -0.233 -0.628 -0.233 N/A
A 34 THR 0.073 -0.406 -0.092 0.294
A 35 SER -0.195 -0.776 0.070 -0.725
A 36 ALA 0.103 -0.477 0.248 -0.477
A 37 GLU -0.080 -0.685 0.200 -0.305
A 38 ALA 0.435 0.142 0.508 0.142
A 39 ALA -0.059 -0.463 -0.058 -0.064
A 40 ALA 0.007 -0.652 -0.153 0.644
A 41 PRO -0.107 -0.645 -0.099 -0.117
A 42 ALA 0.263 -0.404 0.299 0.116
A 43 VAL -0.474 -0.877 -0.397 -0.576
A 44 GLN 0.041 -0.566 -0.034 0.101
A 45 ASP 0.218 -0.466 -0.006 0.442
A 46 GLU 0.072 -0.342 0.055 0.086
A 47 PRO -0.128 -0.709 -0.431 0.276
A 48 THR -0.195 -0.628 -0.117 -0.300
A 49 GLN 0.096 -0.279 0.365 -0.119
A 50 GLU -0.093 -0.614 0.294 -0.402
A 51 GLY 0.223 -0.176 0.223 N/A
A 52 SER 0.197 -0.191 0.251 0.088
A 53 GLN 0.092 -0.495 0.062 0.115
A 54 ALA -0.103 -0.372 -0.144 0.062
A 55 SER 0.312 -0.185 0.175 0.586
A 56 VAL 0.053 -0.637 0.064 0.039
A 57 PHE -0.324 -0.738 -0.284 -0.347
A 58 ASP -0.094 -0.667 0.171 -0.360
A 59 GLU -0.008 -0.585 -0.394 0.302
A 60 VAL -0.101 -0.654 -0.224 0.063
A 61 GLU -0.025 -0.883 0.012 -0.054
A 62 SER 0.153 -0.426 -0.040 0.539
A 63 ASP 0.193 -0.155 0.160 0.226
A 64 GLU 0.048 -0.425 0.171 -0.050
A 65 VAL -0.087 -0.676 0.217 -0.492
A 66 THR 0.071 -0.570 0.017 0.143
A 67 TYR -0.137 -0.610 -0.533 0.061
A 68 SER 0.032 -0.644 -0.233 0.562
A 69 HIS 0.206 -0.330 0.265 0.166
A 70 LEU -0.295 -0.503 -0.289 -0.301
A 71 LEU 0.186 -0.391 0.107 0.264
A 72 PRO 0.410 0.142 0.501 0.287
A 73 LYS -0.029 -0.626 0.359 -0.339
A 74 VAL 0.211 -0.372 -0.002 0.495
A 75 MET 0.061 -0.441 0.096 0.026
A 76 ALA 0.198 -0.660 0.120 0.513
A 77 PRO 0.234 -0.457 0.360 0.067
A 78 PHE 0.122 -0.545 -0.002 0.193
A 79 GLU 0.360 -0.219 0.299 0.409
A 80 THR -0.008 -0.622 -0.039 0.035
A 81 ARG -0.167 -0.572 -0.302 -0.089
A 82 SER -0.182 -0.504 -0.067 -0.413
A 83 GLY 0.183 -0.069 0.183 N/A
A 84 GLU -0.001 -0.716 0.345 -0.277
A 85 THR 0.415 -0.075 0.424 0.403
A 86 PRO 0.256 -0.275 0.014 0.577
A 87 ARG 0.148 -0.645 0.347 0.035
A 88 LYS 0.223 -0.528 0.288 0.171
A 89 VAL 0.364 -0.086 0.261 0.501
A 90 LEU 0.119 -0.534 0.291 -0.053
A 91 ILE 0.384 -0.100 0.270 0.498
A 92 GLN 0.161 -0.580 -0.127 0.391
A 93 ARG -0.078 -0.604 -0.157 -0.033
A 94 ARG 0.426 -0.515 0.164 0.575
A 95 ARG -0.058 -0.701 0.061 -0.126
A 96 ARG -0.081 -0.799 -0.136 -0.050
A 97 GLN -0.063 -0.465 -0.160 0.014
A 98 PHE -0.282 -0.677 -0.271 -0.288
A 99 ALA -0.312 -0.443 -0.367 -0.091
A 100 ALA -0.012 -0.463 0.027 -0.171
A 101 GLN 0.164 -0.476 0.375 -0.005
A 102 ASP 0.167 -0.709 -0.115 0.448
A 103 VAL 0.196 -0.409 0.229 0.152
A 104 ALA 0.368 -0.205 0.512 -0.205
A 105 GLU 0.158 -0.644 -0.091 0.358
A 106 LEU 0.164 -0.498 0.034 0.294
A 107 VAL 0.360 -0.535 0.156 0.632
A 108 HIS 0.111 -0.544 -0.138 0.276
A 109 GLY 0.233 -0.277 0.233 N/A
A 110 GLU 0.400 -0.094 0.455 0.355
A 111 GLY -0.008 -0.749 -0.008 N/A
A 112 VAL 0.380 -0.041 0.344 0.428
A 113 ALA 0.336 -0.035 0.429 -0.035
A 114 GLN 0.312 0.041 0.433 0.215
A 115 PRO 0.087 -0.861 -0.089 0.321
A 116 PRO 0.246 -0.492 0.084 0.462
A 117 GLN 0.040 -0.530 0.440 -0.279
A 118 GLU 0.083 -0.594 -0.198 0.308
A 119 LEU -0.291 -0.652 -0.313 -0.269
A 120 PHE 0.230 -0.653 0.427 0.117
A 121 PRO 0.381 0.056 0.492 0.234
A 122 LEU 0.591 0.314 0.719 0.464
A 123 GLU 0.521 0.187 0.547 0.499
A 124 VAL 0.583 0.152 0.691 0.439
A 125 PHE 0.459 -0.149 0.315 0.542
A 126 ASP 0.408 -0.040 0.639 0.177
A 127 ASN 0.595 0.365 0.573 0.617
A 128 THR 0.321 -0.006 0.254 0.410
A 129 ASN 0.371 -0.145 0.514 0.228
A 130 PHE 0.211 -0.339 0.336 0.140
A 131 GLU 0.443 0.140 0.403 0.475
A 132 SER 0.477 -0.049 0.487 0.456
A 133 ARG 0.389 -0.250 0.159 0.521
A 134 MET 0.346 -0.638 0.537 0.155
A 135 HIS 0.329 -0.205 0.137 0.457
A 136 PRO 0.514 -0.096 0.357 0.723
A 137 GLU 0.462 -0.076 0.505 0.427
A 138 TRP 0.372 -0.292 0.646 0.263
A 139 VAL 0.318 -0.161 0.327 0.307
A 140 PRO 0.297 0.033 0.249 0.361
A 141 ARG 0.470 0.065 0.381 0.520
A 142 ARG 0.263 -0.695 0.476 0.141
A 143 PRO 0.479 0.160 0.379 0.612
A 144 GLY 0.032 -0.348 0.032 N/A
A 145 VAL -0.042 -0.600 -0.117 0.058
A 146 PRO 0.366 -0.035 0.409 0.308
A 147 LEU 0.075 -0.279 0.175 -0.025
A 148 THR 0.214 -0.658 0.170 0.274
A 149 SER 0.332 -0.313 0.255 0.486
A 150 GLY 0.254 -0.220 0.254 N/A
A 151 ARG 0.429 0.123 0.433 0.427
A 152 ALA -0.025 -0.533 -0.047 0.066
A 153 LEU 0.347 -0.324 0.410 0.285
A 154 VAL 0.196 -0.099 0.245 0.132
A 155 ALA 0.021 -0.472 -0.041 0.268
A 156 HIS 0.055 -0.833 -0.143 0.187
A 157 ASP 0.267 -0.080 0.249 0.286
A 158 ASP 0.033 -0.689 0.001 0.065
A 159 GLY 0.186 -0.227 0.186 N/A
A 160 THR -0.095 -0.857 -0.132 -0.045
A 161 GLY -0.332 -0.560 -0.332 N/A
A 162 HIS -0.011 -0.713 0.092 -0.080
A 163 SER -0.095 -0.468 -0.127 -0.031
A 164 VAL -0.005 -0.453 -0.184 0.233
A 165 VAL 0.151 -0.338 0.076 0.251
A 166 ASP 0.149 -0.221 0.272 0.027
A 167 TRP 0.209 -0.481 0.118 0.246
A 168 VAL 0.086 -0.556 0.538 -0.515
A 169 PRO 0.269 -0.223 0.099 0.496
A 170 CYS 0.306 -0.282 0.510 -0.101
A 171 THR 0.352 -0.359 0.112 0.672
A 172 VAL 0.512 0.202 0.494 0.536
A 173 VAL 0.578 0.208 0.729 0.377
A 174 ASP 0.724 0.580 0.765 0.684
A 175 PHE 0.613 0.162 0.583 0.630
A 176 ASP 0.429 -0.277 0.280 0.577
A 177 GLU 0.595 -0.162 0.455 0.708
A 178 ALA 0.359 0.137 0.415 0.137
A 179 THR 0.361 -0.134 0.345 0.381
A 180 ASN 0.111 -0.198 0.037 0.185
A 181 SER 0.343 0.076 0.413 0.203
A 182 TYR 0.433 -0.357 0.568 0.366
A 183 GLY 0.608 0.485 0.608 N/A
A 184 VAL 0.216 -0.572 0.251 0.170
A 185 THR 0.301 -0.523 0.625 -0.132
A 186 LEU 0.057 -0.423 0.258 -0.144
A 187 HIS 0.409 0.155 0.398 0.416
A 188 GLN -0.223 -0.652 -0.442 -0.048
A 189 LEU -0.029 -0.634 0.167 -0.225
A 190 ALA -0.162 -0.587 -0.055 -0.587
A 191 HIS 0.042 -0.734 -0.121 0.151
A 192 SER 0.116 -0.379 -0.112 0.572
A 193 GLY -0.076 -0.516 -0.076 N/A
A 194 ASN 0.132 -0.759 0.739 -0.476
A 195 GLY -0.020 -0.478 -0.020 N/A
A 196 SER -0.041 -0.664 -0.015 -0.094
A 197 ALA -0.172 -0.532 -0.081 -0.532
A 198 GLU -0.206 -0.760 -0.568 0.084
A 199 ALA 0.046 -0.746 -0.078 0.543
A 200 ASP 0.038 -0.663 -0.314 0.390
A 201 ALA -0.197 -0.623 -0.312 0.261
A 202 GLU -0.186 -0.357 -0.146 -0.218
A 203 ASP -0.120 -0.401 -0.119 -0.120
A 204 MET 0.013 -0.493 0.239 -0.214
A 205 HIS -0.007 -0.611 0.270 -0.192
A 206 VAL 0.577 0.215 0.442 0.757
A 207 MET 0.258 -0.379 0.575 -0.059
A 208 TRP 0.450 0.073 0.396 0.472
A 209 LEU 0.389 -0.526 0.493 0.285
A 210 PRO 0.245 -0.406 0.532 -0.137
A 211 ARG 0.342 -0.028 0.256 0.390
A 212 VAL 0.217 0.061 0.189 0.253
A 213 LYS 0.279 -0.281 0.298 0.264
A 214 VAL 0.374 0.184 0.312 0.455
A 215 CYS 0.188 -0.282 0.356 -0.149
A 216 PHE 0.157 -0.560 0.323 0.062
A 217 SER 0.271 -0.161 0.241 0.331
A 218 ALA 0.016 -0.238 0.079 -0.238
A 219 GLU -0.205 -0.690 -0.238 -0.179
A 220 ASP -0.129 -0.611 -0.159 -0.098
A 221 PRO 0.392 -0.415 0.289 0.530
A 222 ALA 0.169 -0.416 0.151 0.240
A 223 GLN 0.280 -0.273 0.219 0.328
A 224 PHE 0.518 -0.245 0.307 0.638
A 225 ALA 0.548 -0.175 0.484 0.800
A 226 ARG 0.098 -0.489 0.257 0.007
A 227 ARG 0.413 -0.109 0.289 0.484
A 228 HIS 0.334 -0.572 0.275 0.374
A 229 ALA 0.146 -0.355 0.039 0.573
A 230 GLU 0.436 -0.334 0.336 0.516
A 231 ALA 0.352 -0.460 0.240 0.798
A 232 HIS 0.322 -0.409 0.454 0.234
A 233 ARG 0.412 -0.397 0.300 0.476
A 234 SER 0.539 0.098 0.521 0.576
A 235 ARG 0.441 0.146 0.480 0.418
A 236 ALA 0.452 -0.361 0.430 0.538
A 237 ARG 0.519 -0.280 0.275 0.659
A 238 ALA 0.397 0.056 0.322 0.695
A 239 GLU 0.255 -0.271 0.192 0.306
A 240 SER 0.333 0.068 0.299 0.401
A 241 LEU 0.316 -0.093 0.362 0.271
A 242 LEU 0.270 -0.118 0.341 0.198
A 243 ARG 0.154 -0.681 0.315 0.063
A 244 TYR 0.238 -0.320 -0.135 0.425
A 245 ASN 0.347 -0.539 0.144 0.550
A 246 LEU 0.273 -0.168 0.090 0.455
A 247 TYR 0.420 -0.029 0.273 0.493
A 248 VAL 0.430 -0.101 0.391 0.481
A 249 ASP 0.141 -0.363 0.410 -0.127
A 250 SER 0.285 -0.217 0.080 0.694
A 251 MET 0.221 -0.188 0.090 0.351
A 252 PRO -0.134 -0.482 -0.067 -0.224
A 253 THR -0.080 -0.406 -0.093 -0.063
A 254 ASP -0.250 -0.721 -0.334 -0.165
A 255 ASP -0.104 -0.660 0.110 -0.318
A 256 ILE 0.044 -0.825 0.064 0.024
A 257 PRO 0.050 -0.725 0.055 0.044
A 258 PRO 0.262 -0.392 0.287 0.228
A 259 LEU 0.166 -0.261 0.128 0.204
A 260 THR 0.273 -0.184 0.180 0.399
A 261 ASN 0.223 -0.281 0.435 0.011
A 262 GLU 0.333 -0.240 0.374 0.300
A 263 GLN 0.430 -0.142 0.385 0.466
A 264 VAL 0.525 0.208 0.542 0.501
A 265 ASN 0.374 -0.084 0.462 0.286
A 266 ARG 0.090 -0.654 0.234 0.008
A 267 MET 0.196 -0.723 0.079 0.314
A 268 LEU 0.502 -0.087 0.493 0.512
A 269 SER 0.651 0.430 0.707 0.541
A 270 PHE 0.276 -0.045 0.518 0.138
A 271 ALA 0.523 -0.287 0.462 0.769
A 272 LEU 0.343 -0.409 0.345 0.341
A 273 ASN 0.532 -0.292 0.422 0.642
A 274 SER 0.028 -0.368 0.089 -0.092
A 275 LYS -0.248 -0.837 -0.189 -0.295
A 276 LYS -0.193 -0.734 -0.427 -0.006
A 277 LEU 0.243 -0.347 0.421 0.066
A 278 LYS 0.372 -0.446 0.242 0.476
A 279 ASP -0.185 -0.567 -0.107 -0.262
A 280 LYS 0.323 -0.246 0.345 0.305
A 281 LEU 0.389 -0.109 0.277 0.502
A 282 MET 0.180 -0.209 0.102 0.258
A 283 ASP 0.279 -0.209 -0.030 0.588
A 284 THR 0.073 -0.606 -0.417 0.725
A 285 SER 0.422 0.124 0.420 0.426
A 286 ALA 0.228 -0.338 0.100 0.740
A 287 LEU 0.264 -0.306 0.183 0.345
A 288 ILE 0.200 -0.527 0.546 -0.147
A 289 ALA 0.191 -0.572 0.173 0.262
A 290 GLU 0.122 -0.510 0.355 -0.064
A 291 VAL 0.571 0.289 0.456 0.724
A 292 ASN 0.542 0.193 0.625 0.459
A 293 ILE 0.301 -0.164 0.199 0.404
A 294 GLU 0.274 -0.098 0.452 0.131
A 295 TYR 0.347 0.173 0.261 0.391
A 296 ALA 0.220 -0.663 0.178 0.391
A 297 ARG -0.011 -0.620 0.266 -0.170
A 298 THR 0.469 -0.156 0.369 0.602
A 299 MET 0.432 -0.283 0.392 0.472
A 300 ASN 0.288 -0.085 0.246 0.331
A 301 LYS 0.244 -0.377 0.388 0.130
A 302 VAL 0.468 0.187 0.562 0.342
A 303 VAL 0.148 -0.115 0.185 0.099
A 304 PHE 0.416 -0.032 0.227 0.524
A 305 ASP 0.412 -0.054 0.232 0.593
A 306 THR 0.236 -0.396 0.327 0.114
A 307 ALA 0.579 0.107 0.697 0.107
A 308 LEU 0.502 0.261 0.446 0.557
A 309 THR 0.436 0.100 0.464 0.399
A 310 ALA 0.441 0.051 0.403 0.594
A 311 ALA 0.549 0.163 0.646 0.163
A 312 ARG 0.091 -0.630 0.222 0.017
A 313 ALA 0.390 -0.174 0.530 -0.174
A 314 GLU 0.331 -0.050 0.433 0.249
A 315 ARG -0.012 -0.598 0.387 -0.240
A 316 GLU 0.082 -0.344 0.164 0.017
A 317 ALA 0.290 0.030 0.278 0.338
A 318 ASP 0.167 -0.295 0.046 0.287
A 319 ALA 0.506 0.232 0.504 0.513
A 320 GLU -0.011 -0.474 -0.089 0.051
A 321 ALA 0.084 -0.379 0.048 0.228
A 322 ALA 0.047 -0.328 0.083 -0.097
A 323 ALA 0.369 -0.254 0.525 -0.254
A 324 ASN -0.202 -0.649 -0.286 -0.118
A 325 GLY 0.310 -0.100 0.310 N/A
A 326 GLY 0.181 0.086 0.181 N/A
A 327 SER -0.282 -0.652 -0.279 -0.289
A 328 VAL -0.171 -0.739 -0.252 -0.062
A 329 ARG 0.167 -0.766 0.233 0.130
A 330 ARG 0.076 -0.394 0.163 0.026
A 331 SER -0.193 -0.593 -0.206 -0.167
A 332 THR -0.089 -0.538 -0.258 0.138
A 333 ASN 0.211 -0.361 0.087 0.336
A 334 GLY -0.171 -0.620 -0.171 N/A
A 335 GLY -0.205 -0.344 -0.205 N/A
A 336 VAL -0.063 -0.808 -0.191 0.107
A 337 ALA -0.318 -0.709 -0.440 0.170
A 338 ALA -0.411 -0.707 -0.654 0.560
A 339 ALA -0.396 -0.775 -0.596 0.404
A 340 VAL 0.056 -0.420 0.304 -0.275
A 341 MET -0.007 -0.538 0.151 -0.165
A 342 ASN -0.052 -0.706 -0.170 0.065
A 343 VAL -0.145 -0.755 0.149 -0.537
A 344 GLY 0.436 0.137 0.436 N/A
A 345 LYS 0.075 -0.287 0.241 -0.057
A 346 PRO 0.095 -0.490 0.017 0.199
A 347 PRO 0.160 -0.100 0.230 0.066
A 348 ALA 0.099 -0.183 0.088 0.141
A 349 ALA 0.151 -0.120 0.141 0.191
A 350 PRO 0.283 -0.252 0.357 0.184
A 351 GLY 0.102 -0.406 0.102 N/A
A 352 ALA 0.289 -0.639 0.230 0.527
A 353 PRO 0.338 -0.200 0.315 0.369
A 354 LEU 0.374 -0.210 0.383 0.365
A 355 ILE 0.391 0.120 0.373 0.409
A 356 PRO 0.242 -0.244 0.482 -0.078
A 357 ILE 0.133 -0.295 0.232 0.035
A 358 LEU 0.298 -0.179 0.316 0.280
A 359 GLU 0.452 0.100 0.469 0.438
A 360 ASP 0.412 0.029 0.583 0.240
A 361 PHE 0.273 -0.421 -0.169 0.525
A 362 PRO 0.564 0.320 0.535 0.601
A 363 ARG 0.432 0.052 0.476 0.406
A 364 ASP 0.168 -0.545 0.355 -0.018
A 365 PRO 0.488 0.212 0.552 0.403
A 366 PRO 0.545 0.313 0.641 0.416
A 367 ARG 0.192 -0.479 0.138 0.223
A 368 PRO 0.298 -0.534 0.620 -0.132
A 369 VAL -0.179 -0.582 -0.154 -0.213
A 370 PRO -0.277 -0.533 -0.332 -0.204
A 371 GLU -0.272 -0.830 -0.289 -0.258
A 372 ARG 0.087 -0.618 -0.230 0.268
A 373 GLY -0.281 -0.588 -0.281 N/A
A 374 THR -0.208 -0.735 -0.377 0.018
A 375 VAL 0.173 -0.514 0.340 -0.049
A 376 PRO 0.043 -0.758 -0.014 0.121
A 377 VAL 0.227 -0.310 0.534 -0.181
A 378 GLU -0.095 -0.846 -0.451 0.190
A 379 GLY 0.181 -0.780 0.181 N/A
A 380 GLY 0.269 -0.135 0.269 N/A
A 381 ALA -0.041 -0.672 -0.026 -0.100
A 382 ASP 0.109 -0.571 0.100 0.118
A 383 PHE -0.126 -0.740 0.488 -0.476
A 384 PRO -0.082 -0.420 0.009 -0.203
A 385 GLN 0.048 -0.689 0.390 -0.225
A 386 GLN -0.184 -0.608 -0.085 -0.263
A 387 PHE 0.233 -0.219 0.108 0.305
A 388 SER -0.097 -0.753 -0.407 0.522
A 389 GLU -0.226 -0.613 -0.072 -0.350
A 390 PHE -0.359 -0.810 -0.248 -0.423
A 391 SER -0.311 -0.673 -0.132 -0.669
A 392 PHE -0.029 -0.502 -0.019 -0.035
A 393 LYS 0.133 -0.566 0.232 0.054
A 394 THR -0.132 -0.801 0.091 -0.428
A 395 LEU -0.107 -0.514 -0.137 -0.078
A 396 LEU 0.279 -0.059 0.141 0.416
A 397 THR 0.260 -0.440 0.212 0.325
A 398 LYS -0.109 -0.758 -0.484 0.192
A 399 THR 0.068 -0.327 0.007 0.151
A 400 GLU 0.261 -0.215 0.377 0.167
A 401 VAL -0.206 -0.734 -0.425 0.086
A 402 ILE 0.080 -0.888 -0.041 0.202
A 403 MET 0.026 -0.653 -0.078 0.131
A 404 ALA 0.088 -0.500 0.103 0.028
A 405 ILE -0.076 -0.537 0.163 -0.316
A 406 THR 0.067 -0.466 0.200 -0.110
A 407 LYS -0.316 -0.738 -0.271 -0.353
A 408 ILE 0.178 -0.055 0.175 0.181
A 409 LYS 0.054 -0.710 0.065 0.046
A 410 VAL 0.131 -0.461 -0.092 0.429
A 411 GLU -0.044 -0.625 -0.177 0.063
A 412 CYS -0.349 -0.654 -0.443 -0.162
A 413 ALA -0.285 -0.687 -0.330 -0.106
A 414 LYS -0.149 -0.678 -0.399 0.050
A 415 VAL 0.045 -0.321 -0.011 0.120
A 416 THR -0.116 -0.543 -0.017 -0.248
A 417 LYS 0.126 -0.598 -0.240 0.419
A 418 MET 0.037 -0.663 -0.047 0.120
A 419 CYS 0.079 -0.755 0.039 0.159
A 420 LEU -0.253 -0.590 -0.119 -0.388
A 421 PHE -0.287 -0.726 -0.329 -0.263
A 422 ASN 0.003 -0.529 -0.266 0.272
A 423 THR -0.125 -0.608 -0.351 0.177
A 424 HIS 0.053 -0.723 0.404 -0.181
A 425 TYR -0.034 -0.688 -0.165 0.031
A 426 THR -0.242 -0.711 -0.389 -0.046
A 427 LYS -0.259 -0.617 -0.248 -0.268
A 428 SER 0.133 -0.716 -0.099 0.595
A 429 ALA -0.393 -0.900 -0.567 0.305
A 430 ARG 0.350 -0.263 0.167 0.455
A 431 LEU -0.108 -0.465 -0.133 -0.083
A 432 GLU -0.072 -0.308 -0.157 -0.004
A 433 GLU -0.038 -0.757 -0.262 0.142
A 434 LEU 0.030 -0.792 -0.194 0.255
A 435 GLU -0.125 -0.643 -0.355 0.058
A 436 GLN 0.216 -0.361 0.052 0.348
A 437 THR 0.004 -0.623 -0.040 0.061
A 438 GLN -0.365 -0.723 -0.125 -0.557
A 439 VAL -0.133 -0.775 0.040 -0.364
A 440 ALA -0.236 -0.609 -0.379 0.337
A 441 ALA -0.097 -0.554 -0.168 0.188
A 442 LEU 0.107 -0.410 -0.098 0.313
A 443 ASP 0.064 -0.536 0.424 -0.297
A 444 SER -0.193 -0.575 -0.179 -0.223
A 445 ALA -0.252 -0.594 -0.184 -0.523
A 446 GLY -0.141 -0.366 -0.141 N/A
A 447 ASN -0.155 -0.661 0.090 -0.400
A 448 TYR -0.144 -0.764 -0.506 0.037
A 449 LEU 0.287 -0.136 0.212 0.362
A 450 LYS -0.139 -0.617 -0.212 -0.081
A 451 ASP -0.060 -0.644 -0.298 0.178
A 452 THR -0.176 -0.753 -0.049 -0.346
A 453 TRP 0.067 -0.516 -0.072 0.122
A 454 CYS -0.502 -0.798 -0.578 -0.349
A 455 VAL -0.100 -0.724 -0.243 0.091
A 456 ALA -0.399 -0.723 -0.435 -0.258
A 457 LEU -0.146 -0.651 -0.063 -0.230
A 458 ARG -0.149 -0.708 -0.073 -0.192
A 459 ASN -0.215 -0.574 -0.095 -0.336
A 460 ALA 0.238 -0.136 0.184 0.453
A 461 ILE -0.041 -0.852 -0.516 0.433
A 462 ARG -0.065 -0.760 0.240 -0.240
A 463 ASN -0.023 -0.458 0.195 -0.242
A 464 SER 0.152 -0.215 0.261 -0.067
A 465 PHE -0.256 -0.773 0.138 -0.481
A 466 LYS -0.067 -0.533 -0.032 -0.095
A 467 ASP -0.049 -0.624 0.140 -0.237
A 468 VAL 0.088 -0.548 -0.104 0.345
A 469 GLY -0.364 -0.566 -0.364 N/A
A 470 LYS -0.280 -0.666 -0.289 -0.273
A 471 GLY 0.147 -0.280 0.147 N/A
A 472 TRP -0.252 -0.704 -0.301 -0.232
A 473 PHE 0.020 -0.563 -0.359 0.237
A 474 ASN -0.267 -0.683 -0.485 -0.049
A 475 LEU -0.160 -0.690 0.120 -0.441
A 476 GLY 0.203 -0.138 0.203 N/A
A 477 GLU -0.125 -0.540 -0.013 -0.215
A 478 ALA 0.280 -0.015 0.204 0.584
A 479 SER 0.012 -0.599 -0.011 0.057
A 480 MET 0.112 -0.712 0.220 0.004
A 481 GLU 0.037 -0.800 0.501 -0.334
A 482 THR -0.015 -0.418 0.068 -0.125
A 483 TYR 0.298 -0.297 0.365 0.265
A 484 GLU 0.092 -0.657 0.153 0.042
A 485 PHE 0.044 -0.841 0.593 -0.270
A 486 SER 0.084 -0.708 -0.081 0.415
A 487 LYS -0.067 -0.703 -0.134 -0.013
A 488 LEU -0.158 -0.636 0.116 -0.432
A 489 ARG -0.011 -0.560 0.100 -0.074
A 490 LYS -0.186 -0.584 -0.358 -0.049
A 491 PHE 0.029 -0.302 0.114 -0.019
A 492 LEU -0.430 -0.746 -0.565 -0.294
A 493 THR -0.356 -0.741 -0.200 -0.564
A 494 LEU -0.017 -0.767 -0.420 0.385
A 495 THR 0.004 -0.306 0.002 0.006
A 496 ARG 0.063 -0.435 0.158 0.009
A 497 PHE -0.235 -0.674 0.099 -0.426
A 498 VAL -0.003 -0.723 -0.064 0.077
A 499 MET 0.087 -0.651 0.023 0.150
A 500 GLU -0.150 -0.832 -0.181 -0.125
A 501 ASP -0.283 -0.715 -0.563 -0.002
A 502 THR 0.187 -0.215 0.183 0.192
A 503 MET -0.159 -0.786 -0.344 0.026
A 504 ARG -0.049 -0.675 -0.459 0.185
A 505 ALA -0.224 -0.501 -0.155 -0.501
A 506 LEU -0.314 -0.550 -0.238 -0.390
A 507 VAL -0.390 -0.626 -0.582 -0.134
A 508 GLU -0.383 -0.758 -0.077 -0.627
A 509 ASP 0.140 -0.388 0.363 -0.084
A 510 SER -0.133 -0.680 0.119 -0.636
A 511 LEU 0.023 -0.562 0.217 -0.171
A 512 GLY -0.031 -0.394 -0.031 N/A
A 513 LYS -0.055 -0.848 0.048 -0.137
A 514 PHE -0.189 -0.747 -0.254 -0.152
A 515 THR 0.042 -0.359 0.278 -0.272
A 516 GLY 0.338 -0.007 0.338 N/A
A 517 PHE -0.039 -0.615 -0.083 -0.014
A 518 ILE -0.134 -0.451 -0.168 -0.100
A 519 GLN 0.097 -0.420 0.284 -0.053
A 520 SER 0.120 -0.177 0.205 -0.049
A 521 CYS -0.307 -0.688 -0.308 -0.305
A 522 CYS -0.301 -0.675 -0.192 -0.520
A 523 PRO -0.238 -0.581 -0.008 -0.545
A 524 GLY -0.411 -0.665 -0.411 N/A
A 525 ARG -0.258 -0.743 -0.249 -0.263
A 526 VAL -0.117 -0.541 -0.276 0.095
A 527 THR -0.108 -0.742 -0.047 -0.191
A 528 VAL -0.101 -0.672 -0.353 0.235
A 529 HIS -0.240 -0.645 -0.158 -0.295
A 530 SER 0.011 -0.631 -0.276 0.585
A 531 THR -0.118 -0.772 -0.504 0.397
A 532 SER -0.350 -0.870 -0.520 -0.009
A 533 SER -0.404 -0.776 -0.335 -0.541
A 534 VAL -0.375 -0.756 -0.402 -0.339
A 535 GLU -0.244 -0.755 0.183 -0.586
A 536 ILE 0.004 -0.417 0.055 -0.046
A 537 LEU -0.117 -0.630 -0.096 -0.138
A 538 ASP -0.019 -0.412 0.036 -0.073
A 539 ALA 0.250 -0.135 0.347 -0.135
A 540 SER 0.031 -0.605 -0.077 0.246
A 541 SER -0.236 -0.471 -0.310 -0.086
A 542 PRO -0.082 -0.497 -0.223 0.105
A 543 VAL 0.124 -0.494 0.005 0.283
A 544 PRO 0.101 -0.290 0.159 0.025
A 545 VAL 0.046 -0.502 0.180 -0.134
A 546 PRO 0.136 -0.354 0.071 0.224
A 547 ALA -0.167 -0.566 -0.115 -0.375
A 548 ILE -0.024 -0.739 0.246 -0.295
A 549 GLY 0.190 -0.085 0.190 N/A
A 550 PRO 0.044 -0.550 -0.067 0.192
A 551 GLY -0.010 -0.409 -0.010 N/A
A 552 ARG 0.139 -0.559 -0.071 0.258
A 553 LYS 0.270 -0.305 0.228 0.304
A 554 PRO -0.296 -0.664 -0.271 -0.330
A 555 PRO -0.178 -0.783 -0.384 0.097
A 556 LEU -0.183 -0.785 -0.520 0.154
A 557 LEU -0.218 -0.423 -0.281 -0.155
A 558 VAL -0.051 -0.461 -0.198 0.145
A 559 MET -0.241 -0.608 -0.376 -0.106
A 560 ASP -0.245 -0.692 -0.346 -0.144
A 561 LEU -0.300 -0.670 -0.174 -0.426
A 562 ALA -0.088 -0.491 -0.240 0.521
A 563 THR -0.079 -0.678 -0.531 0.524
A 564 ASN -0.303 -0.806 -0.355 -0.250
A 565 LYS -0.170 -0.731 -0.160 -0.179
A 566 GLU -0.041 -0.403 -0.094 0.001
A 567 ALA -0.095 -0.680 -0.192 0.293
A 568 THR -0.186 -0.744 -0.331 0.007
A 569 ARG -0.129 -0.787 -0.098 -0.147
A 570 PHE -0.032 -0.717 -0.366 0.160
A 571 VAL 0.145 -0.260 0.062 0.255
A 572 TYR -0.329 -0.679 -0.162 -0.412
A 573 SER -0.266 -0.630 -0.227 -0.343
A 574 THR 0.257 0.105 0.214 0.314
A 575 GLN -0.248 -0.635 -0.194 -0.291
A 576 PRO -0.422 -0.730 -0.308 -0.574
A 577 GLU 0.104 -0.342 0.074 0.128
A 578 SER 0.143 -0.454 0.028 0.372
A 579 ILE 0.277 -0.086 0.333 0.221
A 580 VAL -0.213 -0.786 -0.123 -0.332
A 581 THR 0.282 -0.396 0.150 0.457
A 582 LYS 0.417 -0.188 0.516 0.337
A 583 ILE 0.018 -0.590 0.147 -0.110
A 584 MET 0.006 -0.723 0.149 -0.136
A 585 ALA 0.245 -0.310 0.316 -0.041
A 586 LEU 0.120 -0.453 0.237 0.003
A 587 PHE -0.081 -0.521 0.002 -0.128
A 588 ASP 0.461 -0.287 0.310 0.611
A 589 ALA 0.228 -0.529 0.417 -0.529
A 590 ALA -0.007 -0.363 0.082 -0.363
A 591 ILE -0.087 -0.575 -0.018 -0.156
A 592 GLY -0.072 -0.247 -0.072 N/A
A 593 ARG 0.215 0.049 0.310 0.160
A 594 THR -0.338 -0.652 -0.190 -0.536
A 595 GLN 0.228 -0.295 0.107 0.325
A 596 GLY 0.183 -0.424 0.183 N/A
A 597 LEU -0.228 -0.650 -0.073 -0.384
A 598 HIS 0.229 -0.368 0.345 0.152
A 599 THR 0.153 -0.641 0.450 -0.243
A 600 LEU -0.301 -0.777 -0.056 -0.547
A 601 GLU 0.154 -0.351 -0.074 0.335
A 602 PRO 0.397 -0.050 0.459 0.314
A 603 ALA -0.013 -0.211 0.026 -0.167
A 604 ILE -0.315 -0.590 -0.246 -0.383
A 605 MET -0.059 -0.569 0.026 -0.144
A 606 GLU -0.367 -0.688 -0.334 -0.394
A 607 ASN -0.232 -0.650 -0.231 -0.233
A 608 LEU 0.186 -0.404 0.157 0.215
A 609 PHE 0.004 -0.731 0.174 -0.092
A 610 TRP -0.038 -0.847 -0.273 0.056
A 611 ALA -0.340 -0.752 -0.564 0.557
A 612 THR 0.246 -0.457 0.212 0.290
A 613 ALA 0.267 -0.183 0.209 0.498
A 614 PRO 0.250 -0.387 0.264 0.230
A 615 VAL -0.217 -0.667 -0.163 -0.289
A 616 LEU 0.018 -0.453 0.156 -0.120
A 617 SER 0.005 -0.312 0.044 -0.074
A 618 THR 0.258 -0.469 0.461 -0.012
A 619 VAL -0.075 -0.354 -0.148 0.022
A 620 HIS 0.262 -0.402 0.317 0.224
A 621 GLN -0.118 -0.657 -0.219 -0.037
A 622 GLN 0.004 -0.824 -0.475 0.387
A 623 GLU 0.150 -0.172 -0.068 0.325
A 624 GLU -0.076 -0.575 -0.403 0.186
A 625 ILE -0.029 -0.772 -0.085 0.027
A 626 VAL 0.128 -0.142 0.096 0.171
A 627 VAL 0.230 -0.226 0.156 0.329
A 628 ARG -0.041 -0.579 0.323 -0.249
A 629 HIS 0.049 -0.627 -0.118 0.160
A 630 ARG -0.222 -0.650 -0.514 -0.056
A 631 GLU 0.040 -0.507 0.420 -0.265
A 632 LEU 0.188 -0.272 0.420 -0.045
A 633 LEU -0.183 -0.742 0.057 -0.423
A 634 ARG 0.000 -0.556 -0.377 0.216
A 635 ALA -0.194 -0.527 -0.128 -0.460
A 636 ALA -0.102 -0.514 -0.008 -0.479
A 637 LEU -0.277 -0.727 -0.198 -0.356
A 638 SER -0.220 -0.598 -0.158 -0.344
A 639 ALA 0.122 -0.389 0.250 -0.389
A 640 ALA -0.078 -0.557 -0.095 -0.009
A 641 LEU -0.260 -0.694 -0.135 -0.384
A 642 VAL 0.010 -0.289 0.019 -0.001
A 643 PRO 0.209 -0.186 0.315 0.068
A 644 LEU -0.061 -0.381 -0.179 0.056
A 645 GLU 0.145 -0.176 0.061 0.212
A 646 GLU 0.404 -0.150 0.598 0.248
A 647 TYR -0.144 -0.673 -0.187 -0.123
A 648 MET -0.276 -0.800 -0.483 -0.069
A 649 ALA -0.488 -0.701 -0.458 -0.609
A 650 LYS 0.042 -0.564 0.098 -0.004
A 651 PHE -0.325 -0.620 -0.042 -0.488
A 652 GLU -0.026 -0.512 -0.044 -0.011
A 653 LYS -0.298 -0.503 -0.264 -0.325
A 654 TYR 0.217 -0.597 0.533 0.059
A 655 VAL 0.273 -0.219 0.167 0.413
A 656 PRO -0.041 -0.553 -0.045 -0.035
A 657 LEU -0.382 -0.750 -0.400 -0.364
A 658 LEU -0.053 -0.406 -0.114 0.008
A 659 GLN -0.136 -0.640 -0.068 -0.191
A 660 LEU -0.103 -0.823 0.243 -0.449
A 661 ASN -0.238 -0.725 0.057 -0.533
A 662 VAL 0.089 -0.437 -0.017 0.231
A 663 GLU 0.115 -0.263 -0.022 0.224
A 664 SER -0.213 -0.557 -0.291 -0.058
A 665 TYR 0.048 -0.578 -0.193 0.169
A 666 VAL 0.117 -0.422 0.004 0.268
A 667 ALA 0.022 -0.408 0.130 -0.408
A 668 ALA 0.027 -0.762 -0.002 0.141
A 669 LEU 0.018 -0.358 0.109 -0.073
A 670 GLU -0.358 -0.857 -0.303 -0.401
A 671 ALA 0.008 -0.470 -0.070 0.318
A 672 LYS 0.097 -0.555 0.409 -0.153
A 673 GLY 0.213 0.074 0.213 N/A
A 674 GLU 0.211 -0.270 0.276 0.158
A 675 GLU 0.100 -0.365 -0.067 0.234
A 676 LEU 0.023 -0.441 0.192 -0.147
A 677 SER 0.162 -0.685 0.484 -0.483
A 678 LEU 0.093 -0.603 0.423 -0.237
A 679 THR -0.032 -0.617 -0.092 0.047
A 680 GLU 0.137 -0.552 0.198 0.088
A 681 VAL -0.411 -0.795 -0.275 -0.592
A 682 ARG 0.124 -0.392 0.214 0.073
A 683 ALA 0.044 -0.331 0.024 0.124
A 684 GLU 0.236 -0.362 -0.087 0.495
A 685 ILE -0.033 -0.441 -0.047 -0.019
A 686 LYS 0.098 -0.297 0.261 -0.032
A 687 ARG 0.193 -0.607 0.285 0.141
A 688 ALA -0.218 -0.599 -0.373 0.403
A 689 SER 0.402 -0.119 0.481 0.244
A 690 ALA 0.338 0.063 0.315 0.427
A 691 ASP -0.039 -0.551 -0.011 -0.068
A 692 LEU 0.007 -0.703 -0.323 0.337
A 693 GLU -0.169 -0.608 0.232 -0.489
A 694 SER 0.089 -0.561 -0.097 0.461
A 695 LEU 0.343 -0.247 0.433 0.252
A 696 MET -0.179 -0.630 0.074 -0.432
A 697 GLU 0.218 -0.412 0.212 0.223
A 698 SER -0.075 -0.736 -0.180 0.134
A 699 VAL 0.148 -0.244 -0.046 0.407
A 700 PRO 0.444 -0.129 0.571 0.275
A 701 ILE 0.067 -0.332 -0.013 0.147
A 702 GLY 0.315 0.120 0.315 N/A
A 703 ILE -0.101 -0.694 -0.162 -0.039
A 704 SER -0.163 -0.364 -0.235 -0.018
A 705 LEU -0.318 -0.714 -0.369 -0.267
A 706 GLY -0.223 -0.365 -0.223 N/A
A 707 LEU -0.228 -0.760 0.177 -0.633
A 708 VAL -0.261 -0.735 -0.084 -0.498
A 709 GLN 0.200 -0.333 -0.010 0.369
A 710 ILE 0.017 -0.457 -0.151 0.185
A 711 ASN 0.431 0.134 0.342 0.520
A 712 LEU -0.035 -0.696 -0.371 0.300
A 713 VAL -0.128 -0.698 -0.131 -0.123
A 714 LYS -0.196 -0.646 -0.134 -0.247
A 715 THR -0.182 -0.438 -0.288 -0.041
A 716 ARG -0.067 -0.491 -0.077 -0.061
A 717 GLU 0.023 -0.351 0.160 -0.086
A 718 LEU 0.184 -0.073 0.085 0.282
A 719 LEU -0.060 -0.392 -0.058 -0.063
A 720 VAL 0.191 -0.290 0.066 0.358
A 721 LYS -0.155 -0.718 0.149 -0.399
A 722 LYS 0.343 -0.192 0.552 0.176
A 723 GLN 0.206 -0.297 0.208 0.205
A 724 GLU 0.222 -0.299 0.017 0.386
A 725 LYS -0.127 -0.401 -0.297 0.010
A 726 LEU 0.054 -0.133 0.107 0.002
A 727 VAL 0.221 -0.152 0.148 0.319
A 728 ALA 0.291 -0.090 0.386 -0.090
A 729 LEU 0.136 -0.459 -0.127 0.399
A 730 LEU 0.183 -0.389 0.059 0.307
A 731 LYS 0.358 -0.225 0.225 0.465
A 732 ALA 0.273 -0.131 0.374 -0.131
A 733 LEU -0.057 -0.661 0.175 -0.289
A 734 ALA 0.306 0.017 0.339 0.171
A 735 ALA 0.225 -0.293 0.137 0.579
A 736 ARG 0.081 -0.455 0.239 -0.010
A 737 VAL 0.241 -0.430 0.455 -0.045
A 738 PRO -0.118 -0.620 -0.140 -0.090
A 739 ARG -0.138 -0.540 -0.131 -0.142
A 740 ARG 0.116 -0.155 0.020 0.170
A 741 ALA 0.433 -0.175 0.585 -0.175
A 742 MET 0.137 -0.281 0.236 0.037
A 743 ALA -0.078 -0.573 -0.079 -0.076
A 744 SER -0.119 -0.344 -0.210 0.062
A 745 VAL 0.108 -0.564 0.379 -0.253
A 746 SER 0.307 -0.503 0.598 -0.275
A 747 THR 0.060 -0.557 0.192 -0.117
A 748 LYS 0.032 -0.683 0.247 -0.141
A 749 PHE -0.025 -0.705 -0.099 0.018
A 750 ALA 0.100 -0.565 0.005 0.480
A 751 GLU 0.259 -0.518 0.355 0.182
A 752 ILE 0.166 -0.470 -0.029 0.362
A 753 ASP -0.219 -0.625 -0.044 -0.394
A 754 ARG 0.202 -0.414 0.384 0.099
A 755 ALA 0.071 -0.569 0.022 0.267
A 756 LEU -0.003 -0.586 0.414 -0.420
A 757 LYS -0.011 -0.695 -0.287 0.209
A 758 ALA 0.153 -0.362 0.216 -0.100
A 759 LYS -0.010 -0.576 0.006 -0.024
A 760 ALA 0.131 -0.432 0.119 0.177
A 761 ASN -0.124 -0.678 0.138 -0.386
A 762 ASN 0.164 -0.382 0.349 -0.021
A 763 LEU -0.036 -0.538 0.154 -0.226
A 764 GLU -0.054 -0.603 0.318 -0.352
A 765 ASP -0.133 -0.702 -0.089 -0.177
A 766 VAL 0.398 -0.251 0.416 0.374
A 767 ASP 0.121 -0.388 -0.013 0.256
A 768 GLU 0.201 -0.698 0.402 0.040
A 769 GLN -0.091 -0.587 0.089 -0.236
A 770 ARG -0.058 -0.744 0.108 -0.152
A 771 HIS 0.144 -0.329 0.084 0.183
A 772 TYR 0.022 -0.544 0.065 0.001
A 773 ILE -0.196 -0.695 0.054 -0.447
A 774 GLU -0.022 -0.532 -0.201 0.121
A 775 SER 0.116 -0.314 0.191 -0.033
A 776 LEU -0.168 -0.865 -0.100 -0.236
A 777 PRO -0.053 -0.709 -0.355 0.350
A 778 ASN 0.022 -0.479 0.255 -0.212
A 779 LYS -0.182 -0.850 0.036 -0.355
A 780 VAL -0.343 -0.576 -0.347 -0.339
A 781 TYR 0.222 -0.101 0.146 0.260
A 782 GLU -0.071 -0.587 0.044 -0.164
A 783 LEU 0.084 -0.732 -0.061 0.230
A 784 MET 0.211 -0.311 0.515 -0.093
A 785 ALA 0.007 -0.449 0.120 -0.449
A 786 ASP -0.139 -0.286 -0.108 -0.169
A 787 VAL 0.101 -0.470 0.280 -0.137
A 788 GLU -0.017 -0.421 0.125 -0.130
A 789 ALA 0.258 -0.062 0.337 -0.062
A 790 GLN -0.059 -0.625 0.199 -0.265
A 791 ARG 0.015 -0.478 0.292 -0.143
A 792 GLY 0.492 0.341 0.492 N/A
A 793 TRP -0.121 -0.798 0.362 -0.315
A 794 TYR 0.138 -0.497 -0.346 0.381
A 795 GLU -0.152 -0.675 -0.473 0.105
A 796 LEU 0.110 -0.306 0.303 -0.083
A 797 LEU 0.068 -0.426 -0.120 0.256
A 798 GLU 0.055 -0.365 0.332 -0.166
A 799 GLY -0.067 -0.574 -0.067 N/A
A 800 MET 0.036 -0.465 0.195 -0.122
A 801 ARG 0.113 -0.475 0.435 -0.070
A 802 TYR 0.089 -0.633 0.483 -0.109
A 803 LEU 0.039 -0.391 0.079 -0.001
A 804 LEU 0.021 -0.475 -0.048 0.091
A 805 PRO 0.343 0.142 0.246 0.473
A 806 GLU -0.135 -0.554 -0.284 -0.015
A 807 GLU -0.133 -0.807 -0.047 -0.203
A 808 ASP -0.217 -0.792 -0.223 -0.210
A 809 LEU -0.080 -0.727 -0.363 0.203
A 810 LYS -0.077 -0.618 -0.396 0.178
A 811 GLU -0.080 -0.691 -0.055 -0.101
A 812 LYS -0.301 -0.739 -0.017 -0.527
A 813 PHE 0.260 -0.152 0.057 0.376
A 814 ALA 0.349 -0.077 0.412 0.096
A 815 GLY -0.267 -0.585 -0.267 N/A
A 816 GLU -0.006 -0.397 -0.182 0.135
A 817 SER 0.204 -0.234 0.380 -0.148
A 818 TRP 0.269 -0.510 0.210 0.292
A 819 GLY 0.079 -0.436 0.079 N/A
A 820 MET 0.138 -0.696 0.173 0.102
A 821 ARG 0.278 -0.519 0.094 0.384
A 822 LEU -0.242 -0.862 -0.575 0.090
A 823 THR -0.214 -0.661 -0.387 0.017
A 824 ARG -0.047 -0.477 -0.226 0.055
A 825 GLN 0.087 -0.443 -0.046 0.193
A 826 ALA 0.036 -0.445 0.003 0.169
A 827 GLU -0.147 -0.729 0.125 -0.364
A 828 LYS -0.165 -0.747 -0.115 -0.205
A 829 GLN -0.267 -0.726 -0.178 -0.338
A 830 LEU 0.021 -0.434 0.074 -0.032
A 831 GLU -0.084 -0.435 0.023 -0.169
A 832 VAL 0.285 -0.230 0.330 0.224
A 833 LEU 0.311 -0.009 0.215 0.406
A 834 ALA -0.310 -0.838 -0.323 -0.260
A 835 GLY -0.268 -0.723 -0.268 N/A
A 836 ASP 0.316 -0.174 0.302 0.329
A 837 GLU 0.068 -0.602 -0.206 0.286
A 838 ALA 0.140 -0.292 0.144 0.123
A 839 ARG -0.018 -0.495 -0.016 -0.019
A 840 PHE 0.041 -0.488 0.091 0.013
A 841 LYS 0.052 -0.511 0.308 -0.153
A 842 GLY -0.015 -0.419 -0.015 N/A
A 843 GLU -0.127 -0.569 -0.236 -0.040
A 844 MET 0.130 -0.372 0.190 0.070
A 845 ILE 0.091 -0.431 -0.089 0.271
A 846 THR -0.064 -0.622 0.002 -0.151
A 847 GLU 0.135 -0.303 0.149 0.124
A 848 GLN 0.018 -0.461 0.140 -0.079
A 849 ASP 0.005 -0.749 -0.125 0.135
A 850 MET -0.038 -0.606 -0.087 0.011
A 851 PHE 0.258 -0.216 0.198 0.292
A 852 ARG 0.177 -0.475 -0.053 0.308
A 853 ASP 0.168 -0.476 0.165 0.170
A 854 THR 0.035 -0.303 0.128 -0.089
A 855 ILE -0.143 -0.636 -0.454 0.168
A 856 GLY -0.351 -0.610 -0.351 N/A
A 857 ASP -0.035 -0.555 -0.091 0.020
A 858 LEU 0.135 -0.441 0.062 0.207
A 859 GLN -0.285 -0.836 -0.135 -0.405
A 860 VAL 0.123 -0.754 0.032 0.244
A 861 LEU 0.080 -0.552 -0.216 0.377
A 862 VAL -0.063 -0.640 -0.162 0.070
A 863 SER 0.054 -0.635 -0.023 0.206
A 864 ASN -0.183 -0.831 -0.344 -0.022
A 865 PHE -0.043 -0.800 0.225 -0.197
A 866 GLY -0.006 -0.485 -0.006 N/A
A 867 LEU -0.155 -0.777 -0.115 -0.194
A 868 TYR 0.035 -0.655 0.247 -0.071
A 869 THR -0.293 -0.606 -0.458 -0.074
A 870 ASP 0.072 -0.625 0.146 -0.001
A 871 LEU 0.079 -0.566 0.135 0.023
A 872 GLY -0.087 -0.499 -0.087 N/A
A 873 LYS 0.222 -0.382 0.096 0.323
A 874 MET 0.138 -0.637 0.090 0.187
A 875 GLU 0.136 -0.397 0.192 0.092
A 876 ALA -0.023 -0.770 -0.039 0.045
A 877 VAL -0.084 -0.754 -0.200 0.070
A 878 VAL -0.029 -0.718 -0.219 0.225
A 879 THR 0.012 -0.760 0.066 -0.060
A 880 GLU -0.104 -0.708 -0.107 -0.101
A 881 VAL 0.177 -0.394 0.022 0.383
A 882 ARG 0.061 -0.699 -0.207 0.215
A 883 SER 0.141 -0.523 0.212 0.000
A 884 VAL -0.025 -0.656 0.091 -0.180
A 885 ASP 0.122 -0.734 -0.163 0.407
A 886 GLU -0.010 -0.623 -0.152 0.105
A 887 ARG 0.118 -0.736 -0.004 0.187
A 888 LEU -0.142 -0.627 -0.337 0.053
A 889 LYS 0.088 -0.527 0.381 -0.146
A 890 LYS -0.112 -0.629 -0.216 -0.028
A 891 ALA 0.145 -0.149 0.131 0.201
A 892 ASP 0.116 -0.609 -0.050 0.281
A 893 ARG 0.046 -0.499 0.023 0.059
A 894 ASP -0.290 -0.616 -0.380 -0.199
A 895 ALA 0.153 -0.724 0.065 0.508
A 896 GLY 0.026 -0.407 0.026 N/A
A 897 VAL -0.105 -0.458 -0.069 -0.155
A 898 TYR 0.230 -0.546 0.483 0.103
A 899 ASN 0.152 -0.436 -0.096 0.400
A 900 SER -0.184 -0.543 -0.312 0.073
A 901 ARG 0.219 -0.630 -0.032 0.362
A 902 GLU 0.186 -0.265 0.405 0.011
A 903 ALA -0.176 -0.731 -0.037 -0.731
A 904 LEU 0.047 -0.762 0.075 0.019
A 905 LEU -0.068 -0.729 -0.439 0.303
A 906 GLY -0.209 -0.718 -0.209 N/A
A 907 LEU 0.033 -0.453 0.297 -0.232
A 908 PRO 0.206 -0.199 0.164 0.263
A 909 PRO 0.422 -0.192 0.599 0.187
A 910 THR -0.201 -0.816 -0.174 -0.237
A 911 ASP 0.142 -0.356 0.109 0.175
A 912 TYR 0.003 -0.803 -0.154 0.082
A 913 SER -0.081 -0.425 -0.005 -0.233
A 914 PRO -0.125 -0.698 -0.098 -0.162
A 915 LEU -0.138 -0.595 -0.433 0.157
A 916 LYS 0.010 -0.582 -0.112 0.108
A 917 LYS 0.045 -0.613 0.165 -0.051
A 918 VAL 0.094 -0.622 0.240 -0.100
A 919 ILE 0.017 -0.475 0.240 -0.206
A 920 ASP -0.065 -0.652 0.060 -0.190
A 921 THR -0.108 -0.810 -0.051 -0.185
A 922 PHE 0.188 -0.398 0.145 0.213
A 923 GLU 0.020 -0.471 0.097 -0.042
A 924 PRO 0.078 -0.651 0.285 -0.198
A 925 PHE 0.185 -0.609 0.340 0.096
A 926 LEU 0.071 -0.442 0.208 -0.065
A 927 GLN -0.134 -0.563 -0.086 -0.173
A 928 PHE -0.230 -0.827 -0.190 -0.253
A 929 TRP 0.056 -0.660 -0.086 0.113
A 930 THR 0.017 -0.647 0.139 -0.146
A 931 THR 0.202 -0.398 0.335 0.025
A 932 ALA -0.080 -0.841 0.110 -0.841
A 933 SER -0.251 -0.712 -0.257 -0.240
A 934 ASN -0.063 -0.556 -0.124 -0.003
A 935 TRP 0.081 -0.765 0.206 0.030
A 936 ARG -0.075 -0.547 -0.147 -0.034
A 937 SER 0.414 -0.120 0.393 0.456
A 938 LEU 0.015 -0.506 0.103 -0.074
A 939 HIS -0.060 -0.490 0.148 -0.200
A 940 LYS -0.046 -0.441 0.016 -0.096
A 941 SER -0.152 -0.858 -0.205 -0.047
A 942 TRP "N/A" "N\A" "N/A" "N/A"
Traceback (most recent call last):
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/ui.py", line
248, in recalc
residue_map, (query_atoms, atom_scores) = run_chimerax_command(self.session,
f'qscore #{m.id_string} to #{v.id_string} useGui false pointsPerShell
{self.points_per_shell} shellRadiusStep {self.shell_radius_step:.3f}
maxShellRadius {self.max_shell_radius:.2f} referenceGaussianSigma
{self.reference_sigma:.2f} logDetails {log_details} {outputfile_text}
assignAttr {self.assign_attr}', log=echo_command)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File
"/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/run.py", line 49, in run
results = command.run(text, log=log, return_json=return_json)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File
"/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/cli.py", line 3221, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/cmd.py", line
40, in qscore
residue_map, (query_atoms, atom_scores) = q_score(residues, to_volume,
ref_sigma=reference_gaussian_sigma,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 256, in q_score
report_results(residue_scores, query_atoms, q_scores, oob_residues,
log=log_details, filename=output_file)
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 287, in report_results
qavg, qworst = scores
^^^^^^^^^^^^
TypeError: cannot unpack non-iterable NoneType object
TypeError: cannot unpack non-iterable NoneType object
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 287, in report_results
qavg, qworst = scores
^^^^^^^^^^^^
See log for complete Python traceback.
> qscore #4 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails true assignAttr
> false
WARNING: the following residues in #4 have atoms outside the bounds of volume
#1 and will be excluded from the Q-score calculation:
#4/A:942,965-966,969,973,979,984-985,987-999
Chain Number Name Qavg Qworst Qbb Qsc
-------------------------------------------------------
A 1 MET 0.198 -0.501 -0.135 0.531
A 2 PRO -0.217 -0.758 -0.274 -0.141
A 3 GLY -0.045 -0.796 -0.045 N/A
A 4 VAL -0.265 -0.626 -0.144 -0.427
A 5 ALA 0.149 -0.022 0.166 0.079
A 6 VAL 0.057 -0.571 0.066 0.046
A 7 LEU -0.093 -0.828 -0.190 0.004
A 8 GLY -0.360 -0.744 -0.360 N/A
A 9 THR -0.069 -0.593 -0.056 -0.085
A 10 LYS 0.161 -0.545 0.265 0.077
A 11 GLY 0.011 -0.383 0.011 N/A
A 12 VAL 0.093 -0.539 0.164 -0.002
A 13 VAL 0.184 -0.493 0.268 0.073
A 14 PRO -0.034 -0.818 0.171 -0.307
A 15 LYS 0.202 -0.541 0.175 0.223
A 16 PRO -0.088 -0.717 -0.461 0.411
A 17 LYS -0.093 -0.665 -0.130 -0.064
A 18 ALA 0.262 -0.375 0.275 0.213
A 19 ARG 0.192 -0.716 0.018 0.292
A 20 PHE 0.043 -0.683 -0.146 0.151
A 21 GLY 0.110 -0.563 0.110 N/A
A 22 ALA -0.123 -0.526 -0.038 -0.462
A 23 ARG 0.014 -0.852 0.134 -0.055
A 24 PRO -0.151 -0.748 -0.324 0.079
A 25 GLN 0.151 -0.392 0.287 0.043
A 26 PRO -0.182 -0.526 -0.046 -0.363
A 27 VAL -0.061 -0.608 -0.163 0.075
A 28 ALA 0.028 -0.821 -0.064 0.394
A 29 GLN 0.328 -0.099 0.342 0.317
A 30 ASP 0.056 -0.460 -0.255 0.366
A 31 ALA -0.149 -0.689 -0.014 -0.689
A 32 THR 0.064 -0.580 0.255 -0.190
A 33 GLY -0.233 -0.628 -0.233 N/A
A 34 THR 0.073 -0.406 -0.092 0.294
A 35 SER -0.195 -0.776 0.070 -0.725
A 36 ALA 0.103 -0.477 0.248 -0.477
A 37 GLU -0.080 -0.685 0.200 -0.305
A 38 ALA 0.435 0.142 0.508 0.142
A 39 ALA -0.059 -0.463 -0.058 -0.064
A 40 ALA 0.007 -0.652 -0.153 0.644
A 41 PRO -0.107 -0.645 -0.099 -0.117
A 42 ALA 0.263 -0.404 0.299 0.116
A 43 VAL -0.474 -0.877 -0.397 -0.576
A 44 GLN 0.041 -0.566 -0.034 0.101
A 45 ASP 0.218 -0.466 -0.006 0.442
A 46 GLU 0.072 -0.342 0.055 0.086
A 47 PRO -0.128 -0.709 -0.431 0.276
A 48 THR -0.195 -0.628 -0.117 -0.300
A 49 GLN 0.096 -0.279 0.365 -0.119
A 50 GLU -0.093 -0.614 0.294 -0.402
A 51 GLY 0.223 -0.176 0.223 N/A
A 52 SER 0.197 -0.191 0.251 0.088
A 53 GLN 0.092 -0.495 0.062 0.115
A 54 ALA -0.103 -0.372 -0.144 0.062
A 55 SER 0.312 -0.185 0.175 0.586
A 56 VAL 0.053 -0.637 0.064 0.039
A 57 PHE -0.324 -0.738 -0.284 -0.347
A 58 ASP -0.094 -0.667 0.171 -0.360
A 59 GLU -0.008 -0.585 -0.394 0.302
A 60 VAL -0.101 -0.654 -0.224 0.063
A 61 GLU -0.025 -0.883 0.012 -0.054
A 62 SER 0.153 -0.426 -0.040 0.539
A 63 ASP 0.193 -0.155 0.160 0.226
A 64 GLU 0.048 -0.425 0.171 -0.050
A 65 VAL -0.087 -0.676 0.217 -0.492
A 66 THR 0.071 -0.570 0.017 0.143
A 67 TYR -0.137 -0.610 -0.533 0.061
A 68 SER 0.032 -0.644 -0.233 0.562
A 69 HIS 0.206 -0.330 0.265 0.166
A 70 LEU -0.295 -0.503 -0.289 -0.301
A 71 LEU 0.186 -0.391 0.107 0.264
A 72 PRO 0.410 0.142 0.501 0.287
A 73 LYS -0.029 -0.626 0.359 -0.339
A 74 VAL 0.211 -0.372 -0.002 0.495
A 75 MET 0.061 -0.441 0.096 0.026
A 76 ALA 0.198 -0.660 0.120 0.513
A 77 PRO 0.234 -0.457 0.360 0.067
A 78 PHE 0.122 -0.545 -0.002 0.193
A 79 GLU 0.360 -0.219 0.299 0.409
A 80 THR -0.008 -0.622 -0.039 0.035
A 81 ARG -0.167 -0.572 -0.302 -0.089
A 82 SER -0.182 -0.504 -0.067 -0.413
A 83 GLY 0.183 -0.069 0.183 N/A
A 84 GLU -0.001 -0.716 0.345 -0.277
A 85 THR 0.415 -0.075 0.424 0.403
A 86 PRO 0.256 -0.275 0.014 0.577
A 87 ARG 0.148 -0.645 0.347 0.035
A 88 LYS 0.223 -0.528 0.288 0.171
A 89 VAL 0.364 -0.086 0.261 0.501
A 90 LEU 0.119 -0.534 0.291 -0.053
A 91 ILE 0.384 -0.100 0.270 0.498
A 92 GLN 0.161 -0.580 -0.127 0.391
A 93 ARG -0.078 -0.604 -0.157 -0.033
A 94 ARG 0.426 -0.515 0.164 0.575
A 95 ARG -0.058 -0.701 0.061 -0.126
A 96 ARG -0.081 -0.799 -0.136 -0.050
A 97 GLN -0.063 -0.465 -0.160 0.014
A 98 PHE -0.282 -0.677 -0.271 -0.288
A 99 ALA -0.312 -0.443 -0.367 -0.091
A 100 ALA -0.012 -0.463 0.027 -0.171
A 101 GLN 0.164 -0.476 0.375 -0.005
A 102 ASP 0.167 -0.709 -0.115 0.448
A 103 VAL 0.196 -0.409 0.229 0.152
A 104 ALA 0.368 -0.205 0.512 -0.205
A 105 GLU 0.158 -0.644 -0.091 0.358
A 106 LEU 0.164 -0.498 0.034 0.294
A 107 VAL 0.360 -0.535 0.156 0.632
A 108 HIS 0.111 -0.544 -0.138 0.276
A 109 GLY 0.233 -0.277 0.233 N/A
A 110 GLU 0.400 -0.094 0.455 0.355
A 111 GLY -0.008 -0.749 -0.008 N/A
A 112 VAL 0.380 -0.041 0.344 0.428
A 113 ALA 0.336 -0.035 0.429 -0.035
A 114 GLN 0.312 0.041 0.433 0.215
A 115 PRO 0.087 -0.861 -0.089 0.321
A 116 PRO 0.246 -0.492 0.084 0.462
A 117 GLN 0.040 -0.530 0.440 -0.279
A 118 GLU 0.083 -0.594 -0.198 0.308
A 119 LEU -0.291 -0.652 -0.313 -0.269
A 120 PHE 0.230 -0.653 0.427 0.117
A 121 PRO 0.381 0.056 0.492 0.234
A 122 LEU 0.591 0.314 0.719 0.464
A 123 GLU 0.521 0.187 0.547 0.499
A 124 VAL 0.583 0.152 0.691 0.439
A 125 PHE 0.459 -0.149 0.315 0.542
A 126 ASP 0.408 -0.040 0.639 0.177
A 127 ASN 0.595 0.365 0.573 0.617
A 128 THR 0.321 -0.006 0.254 0.410
A 129 ASN 0.371 -0.145 0.514 0.228
A 130 PHE 0.211 -0.339 0.336 0.140
A 131 GLU 0.443 0.140 0.403 0.475
A 132 SER 0.477 -0.049 0.487 0.456
A 133 ARG 0.389 -0.250 0.159 0.521
A 134 MET 0.346 -0.638 0.537 0.155
A 135 HIS 0.329 -0.205 0.137 0.457
A 136 PRO 0.514 -0.096 0.357 0.723
A 137 GLU 0.462 -0.076 0.505 0.427
A 138 TRP 0.372 -0.292 0.646 0.263
A 139 VAL 0.318 -0.161 0.327 0.307
A 140 PRO 0.297 0.033 0.249 0.361
A 141 ARG 0.470 0.065 0.381 0.520
A 142 ARG 0.263 -0.695 0.476 0.141
A 143 PRO 0.479 0.160 0.379 0.612
A 144 GLY 0.032 -0.348 0.032 N/A
A 145 VAL -0.042 -0.600 -0.117 0.058
A 146 PRO 0.366 -0.035 0.409 0.308
A 147 LEU 0.075 -0.279 0.175 -0.025
A 148 THR 0.214 -0.658 0.170 0.274
A 149 SER 0.332 -0.313 0.255 0.486
A 150 GLY 0.254 -0.220 0.254 N/A
A 151 ARG 0.429 0.123 0.433 0.427
A 152 ALA -0.025 -0.533 -0.047 0.066
A 153 LEU 0.347 -0.324 0.410 0.285
A 154 VAL 0.196 -0.099 0.245 0.132
A 155 ALA 0.021 -0.472 -0.041 0.268
A 156 HIS 0.055 -0.833 -0.143 0.187
A 157 ASP 0.267 -0.080 0.249 0.286
A 158 ASP 0.033 -0.689 0.001 0.065
A 159 GLY 0.186 -0.227 0.186 N/A
A 160 THR -0.095 -0.857 -0.132 -0.045
A 161 GLY -0.332 -0.560 -0.332 N/A
A 162 HIS -0.011 -0.713 0.092 -0.080
A 163 SER -0.095 -0.468 -0.127 -0.031
A 164 VAL -0.005 -0.453 -0.184 0.233
A 165 VAL 0.151 -0.338 0.076 0.251
A 166 ASP 0.149 -0.221 0.272 0.027
A 167 TRP 0.209 -0.481 0.118 0.246
A 168 VAL 0.086 -0.556 0.538 -0.515
A 169 PRO 0.269 -0.223 0.099 0.496
A 170 CYS 0.306 -0.282 0.510 -0.101
A 171 THR 0.352 -0.359 0.112 0.672
A 172 VAL 0.512 0.202 0.494 0.536
A 173 VAL 0.578 0.208 0.729 0.377
A 174 ASP 0.724 0.580 0.765 0.684
A 175 PHE 0.613 0.162 0.583 0.630
A 176 ASP 0.429 -0.277 0.280 0.577
A 177 GLU 0.595 -0.162 0.455 0.708
A 178 ALA 0.359 0.137 0.415 0.137
A 179 THR 0.361 -0.134 0.345 0.381
A 180 ASN 0.111 -0.198 0.037 0.185
A 181 SER 0.343 0.076 0.413 0.203
A 182 TYR 0.433 -0.357 0.568 0.366
A 183 GLY 0.608 0.485 0.608 N/A
A 184 VAL 0.216 -0.572 0.251 0.170
A 185 THR 0.301 -0.523 0.625 -0.132
A 186 LEU 0.057 -0.423 0.258 -0.144
A 187 HIS 0.409 0.155 0.398 0.416
A 188 GLN -0.223 -0.652 -0.442 -0.048
A 189 LEU -0.029 -0.634 0.167 -0.225
A 190 ALA -0.162 -0.587 -0.055 -0.587
A 191 HIS 0.042 -0.734 -0.121 0.151
A 192 SER 0.116 -0.379 -0.112 0.572
A 193 GLY -0.076 -0.516 -0.076 N/A
A 194 ASN 0.132 -0.759 0.739 -0.476
A 195 GLY -0.020 -0.478 -0.020 N/A
A 196 SER -0.041 -0.664 -0.015 -0.094
A 197 ALA -0.172 -0.532 -0.081 -0.532
A 198 GLU -0.206 -0.760 -0.568 0.084
A 199 ALA 0.046 -0.746 -0.078 0.543
A 200 ASP 0.038 -0.663 -0.314 0.390
A 201 ALA -0.197 -0.623 -0.312 0.261
A 202 GLU -0.186 -0.357 -0.146 -0.218
A 203 ASP -0.120 -0.401 -0.119 -0.120
A 204 MET 0.013 -0.493 0.239 -0.214
A 205 HIS -0.007 -0.611 0.270 -0.192
A 206 VAL 0.577 0.215 0.442 0.757
A 207 MET 0.258 -0.379 0.575 -0.059
A 208 TRP 0.450 0.073 0.396 0.472
A 209 LEU 0.389 -0.526 0.493 0.285
A 210 PRO 0.245 -0.406 0.532 -0.137
A 211 ARG 0.342 -0.028 0.256 0.390
A 212 VAL 0.217 0.061 0.189 0.253
A 213 LYS 0.279 -0.281 0.298 0.264
A 214 VAL 0.374 0.184 0.312 0.455
A 215 CYS 0.188 -0.282 0.356 -0.149
A 216 PHE 0.157 -0.560 0.323 0.062
A 217 SER 0.271 -0.161 0.241 0.331
A 218 ALA 0.016 -0.238 0.079 -0.238
A 219 GLU -0.205 -0.690 -0.238 -0.179
A 220 ASP -0.129 -0.611 -0.159 -0.098
A 221 PRO 0.392 -0.415 0.289 0.530
A 222 ALA 0.169 -0.416 0.151 0.240
A 223 GLN 0.280 -0.273 0.219 0.328
A 224 PHE 0.518 -0.245 0.307 0.638
A 225 ALA 0.548 -0.175 0.484 0.800
A 226 ARG 0.098 -0.489 0.257 0.007
A 227 ARG 0.413 -0.109 0.289 0.484
A 228 HIS 0.334 -0.572 0.275 0.374
A 229 ALA 0.146 -0.355 0.039 0.573
A 230 GLU 0.436 -0.334 0.336 0.516
A 231 ALA 0.352 -0.460 0.240 0.798
A 232 HIS 0.322 -0.409 0.454 0.234
A 233 ARG 0.412 -0.397 0.300 0.476
A 234 SER 0.539 0.098 0.521 0.576
A 235 ARG 0.441 0.146 0.480 0.418
A 236 ALA 0.452 -0.361 0.430 0.538
A 237 ARG 0.519 -0.280 0.275 0.659
A 238 ALA 0.397 0.056 0.322 0.695
A 239 GLU 0.255 -0.271 0.192 0.306
A 240 SER 0.333 0.068 0.299 0.401
A 241 LEU 0.316 -0.093 0.362 0.271
A 242 LEU 0.270 -0.118 0.341 0.198
A 243 ARG 0.154 -0.681 0.315 0.063
A 244 TYR 0.238 -0.320 -0.135 0.425
A 245 ASN 0.347 -0.539 0.144 0.550
A 246 LEU 0.273 -0.168 0.090 0.455
A 247 TYR 0.420 -0.029 0.273 0.493
A 248 VAL 0.430 -0.101 0.391 0.481
A 249 ASP 0.141 -0.363 0.410 -0.127
A 250 SER 0.285 -0.217 0.080 0.694
A 251 MET 0.221 -0.188 0.090 0.351
A 252 PRO -0.134 -0.482 -0.067 -0.224
A 253 THR -0.080 -0.406 -0.093 -0.063
A 254 ASP -0.250 -0.721 -0.334 -0.165
A 255 ASP -0.104 -0.660 0.110 -0.318
A 256 ILE 0.044 -0.825 0.064 0.024
A 257 PRO 0.050 -0.725 0.055 0.044
A 258 PRO 0.262 -0.392 0.287 0.228
A 259 LEU 0.166 -0.261 0.128 0.204
A 260 THR 0.273 -0.184 0.180 0.399
A 261 ASN 0.223 -0.281 0.435 0.011
A 262 GLU 0.333 -0.240 0.374 0.300
A 263 GLN 0.430 -0.142 0.385 0.466
A 264 VAL 0.525 0.208 0.542 0.501
A 265 ASN 0.374 -0.084 0.462 0.286
A 266 ARG 0.090 -0.654 0.234 0.008
A 267 MET 0.196 -0.723 0.079 0.314
A 268 LEU 0.502 -0.087 0.493 0.512
A 269 SER 0.651 0.430 0.707 0.541
A 270 PHE 0.276 -0.045 0.518 0.138
A 271 ALA 0.523 -0.287 0.462 0.769
A 272 LEU 0.343 -0.409 0.345 0.341
A 273 ASN 0.532 -0.292 0.422 0.642
A 274 SER 0.028 -0.368 0.089 -0.092
A 275 LYS -0.248 -0.837 -0.189 -0.295
A 276 LYS -0.193 -0.734 -0.427 -0.006
A 277 LEU 0.243 -0.347 0.421 0.066
A 278 LYS 0.372 -0.446 0.242 0.476
A 279 ASP -0.185 -0.567 -0.107 -0.262
A 280 LYS 0.323 -0.246 0.345 0.305
A 281 LEU 0.389 -0.109 0.277 0.502
A 282 MET 0.180 -0.209 0.102 0.258
A 283 ASP 0.279 -0.209 -0.030 0.588
A 284 THR 0.073 -0.606 -0.417 0.725
A 285 SER 0.422 0.124 0.420 0.426
A 286 ALA 0.228 -0.338 0.100 0.740
A 287 LEU 0.264 -0.306 0.183 0.345
A 288 ILE 0.200 -0.527 0.546 -0.147
A 289 ALA 0.191 -0.572 0.173 0.262
A 290 GLU 0.122 -0.510 0.355 -0.064
A 291 VAL 0.571 0.289 0.456 0.724
A 292 ASN 0.542 0.193 0.625 0.459
A 293 ILE 0.301 -0.164 0.199 0.404
A 294 GLU 0.274 -0.098 0.452 0.131
A 295 TYR 0.347 0.173 0.261 0.391
A 296 ALA 0.220 -0.663 0.178 0.391
A 297 ARG -0.011 -0.620 0.266 -0.170
A 298 THR 0.469 -0.156 0.369 0.602
A 299 MET 0.432 -0.283 0.392 0.472
A 300 ASN 0.288 -0.085 0.246 0.331
A 301 LYS 0.244 -0.377 0.388 0.130
A 302 VAL 0.468 0.187 0.562 0.342
A 303 VAL 0.148 -0.115 0.185 0.099
A 304 PHE 0.416 -0.032 0.227 0.524
A 305 ASP 0.412 -0.054 0.232 0.593
A 306 THR 0.236 -0.396 0.327 0.114
A 307 ALA 0.579 0.107 0.697 0.107
A 308 LEU 0.502 0.261 0.446 0.557
A 309 THR 0.436 0.100 0.464 0.399
A 310 ALA 0.441 0.051 0.403 0.594
A 311 ALA 0.549 0.163 0.646 0.163
A 312 ARG 0.091 -0.630 0.222 0.017
A 313 ALA 0.390 -0.174 0.530 -0.174
A 314 GLU 0.331 -0.050 0.433 0.249
A 315 ARG -0.012 -0.598 0.387 -0.240
A 316 GLU 0.082 -0.344 0.164 0.017
A 317 ALA 0.290 0.030 0.278 0.338
A 318 ASP 0.167 -0.295 0.046 0.287
A 319 ALA 0.506 0.232 0.504 0.513
A 320 GLU -0.011 -0.474 -0.089 0.051
A 321 ALA 0.084 -0.379 0.048 0.228
A 322 ALA 0.047 -0.328 0.083 -0.097
A 323 ALA 0.369 -0.254 0.525 -0.254
A 324 ASN -0.202 -0.649 -0.286 -0.118
A 325 GLY 0.310 -0.100 0.310 N/A
A 326 GLY 0.181 0.086 0.181 N/A
A 327 SER -0.282 -0.652 -0.279 -0.289
A 328 VAL -0.171 -0.739 -0.252 -0.062
A 329 ARG 0.167 -0.766 0.233 0.130
A 330 ARG 0.076 -0.394 0.163 0.026
A 331 SER -0.193 -0.593 -0.206 -0.167
A 332 THR -0.089 -0.538 -0.258 0.138
A 333 ASN 0.211 -0.361 0.087 0.336
A 334 GLY -0.171 -0.620 -0.171 N/A
A 335 GLY -0.205 -0.344 -0.205 N/A
A 336 VAL -0.063 -0.808 -0.191 0.107
A 337 ALA -0.318 -0.709 -0.440 0.170
A 338 ALA -0.411 -0.707 -0.654 0.560
A 339 ALA -0.396 -0.775 -0.596 0.404
A 340 VAL 0.056 -0.420 0.304 -0.275
A 341 MET -0.007 -0.538 0.151 -0.165
A 342 ASN -0.052 -0.706 -0.170 0.065
A 343 VAL -0.145 -0.755 0.149 -0.537
A 344 GLY 0.436 0.137 0.436 N/A
A 345 LYS 0.075 -0.287 0.241 -0.057
A 346 PRO 0.095 -0.490 0.017 0.199
A 347 PRO 0.160 -0.100 0.230 0.066
A 348 ALA 0.099 -0.183 0.088 0.141
A 349 ALA 0.151 -0.120 0.141 0.191
A 350 PRO 0.283 -0.252 0.357 0.184
A 351 GLY 0.102 -0.406 0.102 N/A
A 352 ALA 0.289 -0.639 0.230 0.527
A 353 PRO 0.338 -0.200 0.315 0.369
A 354 LEU 0.374 -0.210 0.383 0.365
A 355 ILE 0.391 0.120 0.373 0.409
A 356 PRO 0.242 -0.244 0.482 -0.078
A 357 ILE 0.133 -0.295 0.232 0.035
A 358 LEU 0.298 -0.179 0.316 0.280
A 359 GLU 0.452 0.100 0.469 0.438
A 360 ASP 0.412 0.029 0.583 0.240
A 361 PHE 0.273 -0.421 -0.169 0.525
A 362 PRO 0.564 0.320 0.535 0.601
A 363 ARG 0.432 0.052 0.476 0.406
A 364 ASP 0.168 -0.545 0.355 -0.018
A 365 PRO 0.488 0.212 0.552 0.403
A 366 PRO 0.545 0.313 0.641 0.416
A 367 ARG 0.192 -0.479 0.138 0.223
A 368 PRO 0.298 -0.534 0.620 -0.132
A 369 VAL -0.179 -0.582 -0.154 -0.213
A 370 PRO -0.277 -0.533 -0.332 -0.204
A 371 GLU -0.272 -0.830 -0.289 -0.258
A 372 ARG 0.087 -0.618 -0.230 0.268
A 373 GLY -0.281 -0.588 -0.281 N/A
A 374 THR -0.208 -0.735 -0.377 0.018
A 375 VAL 0.173 -0.514 0.340 -0.049
A 376 PRO 0.043 -0.758 -0.014 0.121
A 377 VAL 0.227 -0.310 0.534 -0.181
A 378 GLU -0.095 -0.846 -0.451 0.190
A 379 GLY 0.181 -0.780 0.181 N/A
A 380 GLY 0.269 -0.135 0.269 N/A
A 381 ALA -0.041 -0.672 -0.026 -0.100
A 382 ASP 0.109 -0.571 0.100 0.118
A 383 PHE -0.126 -0.740 0.488 -0.476
A 384 PRO -0.082 -0.420 0.009 -0.203
A 385 GLN 0.048 -0.689 0.390 -0.225
A 386 GLN -0.184 -0.608 -0.085 -0.263
A 387 PHE 0.233 -0.219 0.108 0.305
A 388 SER -0.097 -0.753 -0.407 0.522
A 389 GLU -0.226 -0.613 -0.072 -0.350
A 390 PHE -0.359 -0.810 -0.248 -0.423
A 391 SER -0.311 -0.673 -0.132 -0.669
A 392 PHE -0.029 -0.502 -0.019 -0.035
A 393 LYS 0.133 -0.566 0.232 0.054
A 394 THR -0.132 -0.801 0.091 -0.428
A 395 LEU -0.107 -0.514 -0.137 -0.078
A 396 LEU 0.279 -0.059 0.141 0.416
A 397 THR 0.260 -0.440 0.212 0.325
A 398 LYS -0.109 -0.758 -0.484 0.192
A 399 THR 0.068 -0.327 0.007 0.151
A 400 GLU 0.261 -0.215 0.377 0.167
A 401 VAL -0.206 -0.734 -0.425 0.086
A 402 ILE 0.080 -0.888 -0.041 0.202
A 403 MET 0.026 -0.653 -0.078 0.131
A 404 ALA 0.088 -0.500 0.103 0.028
A 405 ILE -0.076 -0.537 0.163 -0.316
A 406 THR 0.067 -0.466 0.200 -0.110
A 407 LYS -0.316 -0.738 -0.271 -0.353
A 408 ILE 0.178 -0.055 0.175 0.181
A 409 LYS 0.054 -0.710 0.065 0.046
A 410 VAL 0.131 -0.461 -0.092 0.429
A 411 GLU -0.044 -0.625 -0.177 0.063
A 412 CYS -0.349 -0.654 -0.443 -0.162
A 413 ALA -0.285 -0.687 -0.330 -0.106
A 414 LYS -0.149 -0.678 -0.399 0.050
A 415 VAL 0.045 -0.321 -0.011 0.120
A 416 THR -0.116 -0.543 -0.017 -0.248
A 417 LYS 0.126 -0.598 -0.240 0.419
A 418 MET 0.037 -0.663 -0.047 0.120
A 419 CYS 0.079 -0.755 0.039 0.159
A 420 LEU -0.253 -0.590 -0.119 -0.388
A 421 PHE -0.287 -0.726 -0.329 -0.263
A 422 ASN 0.003 -0.529 -0.266 0.272
A 423 THR -0.125 -0.608 -0.351 0.177
A 424 HIS 0.053 -0.723 0.404 -0.181
A 425 TYR -0.034 -0.688 -0.165 0.031
A 426 THR -0.242 -0.711 -0.389 -0.046
A 427 LYS -0.259 -0.617 -0.248 -0.268
A 428 SER 0.133 -0.716 -0.099 0.595
A 429 ALA -0.393 -0.900 -0.567 0.305
A 430 ARG 0.350 -0.263 0.167 0.455
A 431 LEU -0.108 -0.465 -0.133 -0.083
A 432 GLU -0.072 -0.308 -0.157 -0.004
A 433 GLU -0.038 -0.757 -0.262 0.142
A 434 LEU 0.030 -0.792 -0.194 0.255
A 435 GLU -0.125 -0.643 -0.355 0.058
A 436 GLN 0.216 -0.361 0.052 0.348
A 437 THR 0.004 -0.623 -0.040 0.061
A 438 GLN -0.365 -0.723 -0.125 -0.557
A 439 VAL -0.133 -0.775 0.040 -0.364
A 440 ALA -0.236 -0.609 -0.379 0.337
A 441 ALA -0.097 -0.554 -0.168 0.188
A 442 LEU 0.107 -0.410 -0.098 0.313
A 443 ASP 0.064 -0.536 0.424 -0.297
A 444 SER -0.193 -0.575 -0.179 -0.223
A 445 ALA -0.252 -0.594 -0.184 -0.523
A 446 GLY -0.141 -0.366 -0.141 N/A
A 447 ASN -0.155 -0.661 0.090 -0.400
A 448 TYR -0.144 -0.764 -0.506 0.037
A 449 LEU 0.287 -0.136 0.212 0.362
A 450 LYS -0.139 -0.617 -0.212 -0.081
A 451 ASP -0.060 -0.644 -0.298 0.178
A 452 THR -0.176 -0.753 -0.049 -0.346
A 453 TRP 0.067 -0.516 -0.072 0.122
A 454 CYS -0.502 -0.798 -0.578 -0.349
A 455 VAL -0.100 -0.724 -0.243 0.091
A 456 ALA -0.399 -0.723 -0.435 -0.258
A 457 LEU -0.146 -0.651 -0.063 -0.230
A 458 ARG -0.149 -0.708 -0.073 -0.192
A 459 ASN -0.215 -0.574 -0.095 -0.336
A 460 ALA 0.238 -0.136 0.184 0.453
A 461 ILE -0.041 -0.852 -0.516 0.433
A 462 ARG -0.065 -0.760 0.240 -0.240
A 463 ASN -0.023 -0.458 0.195 -0.242
A 464 SER 0.152 -0.215 0.261 -0.067
A 465 PHE -0.256 -0.773 0.138 -0.481
A 466 LYS -0.067 -0.533 -0.032 -0.095
A 467 ASP -0.049 -0.624 0.140 -0.237
A 468 VAL 0.088 -0.548 -0.104 0.345
A 469 GLY -0.364 -0.566 -0.364 N/A
A 470 LYS -0.280 -0.666 -0.289 -0.273
A 471 GLY 0.147 -0.280 0.147 N/A
A 472 TRP -0.252 -0.704 -0.301 -0.232
A 473 PHE 0.020 -0.563 -0.359 0.237
A 474 ASN -0.267 -0.683 -0.485 -0.049
A 475 LEU -0.160 -0.690 0.120 -0.441
A 476 GLY 0.203 -0.138 0.203 N/A
A 477 GLU -0.125 -0.540 -0.013 -0.215
A 478 ALA 0.280 -0.015 0.204 0.584
A 479 SER 0.012 -0.599 -0.011 0.057
A 480 MET 0.112 -0.712 0.220 0.004
A 481 GLU 0.037 -0.800 0.501 -0.334
A 482 THR -0.015 -0.418 0.068 -0.125
A 483 TYR 0.298 -0.297 0.365 0.265
A 484 GLU 0.092 -0.657 0.153 0.042
A 485 PHE 0.044 -0.841 0.593 -0.270
A 486 SER 0.084 -0.708 -0.081 0.415
A 487 LYS -0.067 -0.703 -0.134 -0.013
A 488 LEU -0.158 -0.636 0.116 -0.432
A 489 ARG -0.011 -0.560 0.100 -0.074
A 490 LYS -0.186 -0.584 -0.358 -0.049
A 491 PHE 0.029 -0.302 0.114 -0.019
A 492 LEU -0.430 -0.746 -0.565 -0.294
A 493 THR -0.356 -0.741 -0.200 -0.564
A 494 LEU -0.017 -0.767 -0.420 0.385
A 495 THR 0.004 -0.306 0.002 0.006
A 496 ARG 0.063 -0.435 0.158 0.009
A 497 PHE -0.235 -0.674 0.099 -0.426
A 498 VAL -0.003 -0.723 -0.064 0.077
A 499 MET 0.087 -0.651 0.023 0.150
A 500 GLU -0.150 -0.832 -0.181 -0.125
A 501 ASP -0.283 -0.715 -0.563 -0.002
A 502 THR 0.187 -0.215 0.183 0.192
A 503 MET -0.159 -0.786 -0.344 0.026
A 504 ARG -0.049 -0.675 -0.459 0.185
A 505 ALA -0.224 -0.501 -0.155 -0.501
A 506 LEU -0.314 -0.550 -0.238 -0.390
A 507 VAL -0.390 -0.626 -0.582 -0.134
A 508 GLU -0.383 -0.758 -0.077 -0.627
A 509 ASP 0.140 -0.388 0.363 -0.084
A 510 SER -0.133 -0.680 0.119 -0.636
A 511 LEU 0.023 -0.562 0.217 -0.171
A 512 GLY -0.031 -0.394 -0.031 N/A
A 513 LYS -0.055 -0.848 0.048 -0.137
A 514 PHE -0.189 -0.747 -0.254 -0.152
A 515 THR 0.042 -0.359 0.278 -0.272
A 516 GLY 0.338 -0.007 0.338 N/A
A 517 PHE -0.039 -0.615 -0.083 -0.014
A 518 ILE -0.134 -0.451 -0.168 -0.100
A 519 GLN 0.097 -0.420 0.284 -0.053
A 520 SER 0.120 -0.177 0.205 -0.049
A 521 CYS -0.307 -0.688 -0.308 -0.305
A 522 CYS -0.301 -0.675 -0.192 -0.520
A 523 PRO -0.238 -0.581 -0.008 -0.545
A 524 GLY -0.411 -0.665 -0.411 N/A
A 525 ARG -0.258 -0.743 -0.249 -0.263
A 526 VAL -0.117 -0.541 -0.276 0.095
A 527 THR -0.108 -0.742 -0.047 -0.191
A 528 VAL -0.101 -0.672 -0.353 0.235
A 529 HIS -0.240 -0.645 -0.158 -0.295
A 530 SER 0.011 -0.631 -0.276 0.585
A 531 THR -0.118 -0.772 -0.504 0.397
A 532 SER -0.350 -0.870 -0.520 -0.009
A 533 SER -0.404 -0.776 -0.335 -0.541
A 534 VAL -0.375 -0.756 -0.402 -0.339
A 535 GLU -0.244 -0.755 0.183 -0.586
A 536 ILE 0.004 -0.417 0.055 -0.046
A 537 LEU -0.117 -0.630 -0.096 -0.138
A 538 ASP -0.019 -0.412 0.036 -0.073
A 539 ALA 0.250 -0.135 0.347 -0.135
A 540 SER 0.031 -0.605 -0.077 0.246
A 541 SER -0.236 -0.471 -0.310 -0.086
A 542 PRO -0.082 -0.497 -0.223 0.105
A 543 VAL 0.124 -0.494 0.005 0.283
A 544 PRO 0.101 -0.290 0.159 0.025
A 545 VAL 0.046 -0.502 0.180 -0.134
A 546 PRO 0.136 -0.354 0.071 0.224
A 547 ALA -0.167 -0.566 -0.115 -0.375
A 548 ILE -0.024 -0.739 0.246 -0.295
A 549 GLY 0.190 -0.085 0.190 N/A
A 550 PRO 0.044 -0.550 -0.067 0.192
A 551 GLY -0.010 -0.409 -0.010 N/A
A 552 ARG 0.139 -0.559 -0.071 0.258
A 553 LYS 0.270 -0.305 0.228 0.304
A 554 PRO -0.296 -0.664 -0.271 -0.330
A 555 PRO -0.178 -0.783 -0.384 0.097
A 556 LEU -0.183 -0.785 -0.520 0.154
A 557 LEU -0.218 -0.423 -0.281 -0.155
A 558 VAL -0.051 -0.461 -0.198 0.145
A 559 MET -0.241 -0.608 -0.376 -0.106
A 560 ASP -0.245 -0.692 -0.346 -0.144
A 561 LEU -0.300 -0.670 -0.174 -0.426
A 562 ALA -0.088 -0.491 -0.240 0.521
A 563 THR -0.079 -0.678 -0.531 0.524
A 564 ASN -0.303 -0.806 -0.355 -0.250
A 565 LYS -0.170 -0.731 -0.160 -0.179
A 566 GLU -0.041 -0.403 -0.094 0.001
A 567 ALA -0.095 -0.680 -0.192 0.293
A 568 THR -0.186 -0.744 -0.331 0.007
A 569 ARG -0.129 -0.787 -0.098 -0.147
A 570 PHE -0.032 -0.717 -0.366 0.160
A 571 VAL 0.145 -0.260 0.062 0.255
A 572 TYR -0.329 -0.679 -0.162 -0.412
A 573 SER -0.266 -0.630 -0.227 -0.343
A 574 THR 0.257 0.105 0.214 0.314
A 575 GLN -0.248 -0.635 -0.194 -0.291
A 576 PRO -0.422 -0.730 -0.308 -0.574
A 577 GLU 0.104 -0.342 0.074 0.128
A 578 SER 0.143 -0.454 0.028 0.372
A 579 ILE 0.277 -0.086 0.333 0.221
A 580 VAL -0.213 -0.786 -0.123 -0.332
A 581 THR 0.282 -0.396 0.150 0.457
A 582 LYS 0.417 -0.188 0.516 0.337
A 583 ILE 0.018 -0.590 0.147 -0.110
A 584 MET 0.006 -0.723 0.149 -0.136
A 585 ALA 0.245 -0.310 0.316 -0.041
A 586 LEU 0.120 -0.453 0.237 0.003
A 587 PHE -0.081 -0.521 0.002 -0.128
A 588 ASP 0.461 -0.287 0.310 0.611
A 589 ALA 0.228 -0.529 0.417 -0.529
A 590 ALA -0.007 -0.363 0.082 -0.363
A 591 ILE -0.087 -0.575 -0.018 -0.156
A 592 GLY -0.072 -0.247 -0.072 N/A
A 593 ARG 0.215 0.049 0.310 0.160
A 594 THR -0.338 -0.652 -0.190 -0.536
A 595 GLN 0.228 -0.295 0.107 0.325
A 596 GLY 0.183 -0.424 0.183 N/A
A 597 LEU -0.228 -0.650 -0.073 -0.384
A 598 HIS 0.229 -0.368 0.345 0.152
A 599 THR 0.153 -0.641 0.450 -0.243
A 600 LEU -0.301 -0.777 -0.056 -0.547
A 601 GLU 0.154 -0.351 -0.074 0.335
A 602 PRO 0.397 -0.050 0.459 0.314
A 603 ALA -0.013 -0.211 0.026 -0.167
A 604 ILE -0.315 -0.590 -0.246 -0.383
A 605 MET -0.059 -0.569 0.026 -0.144
A 606 GLU -0.367 -0.688 -0.334 -0.394
A 607 ASN -0.232 -0.650 -0.231 -0.233
A 608 LEU 0.186 -0.404 0.157 0.215
A 609 PHE 0.004 -0.731 0.174 -0.092
A 610 TRP -0.038 -0.847 -0.273 0.056
A 611 ALA -0.340 -0.752 -0.564 0.557
A 612 THR 0.246 -0.457 0.212 0.290
A 613 ALA 0.267 -0.183 0.209 0.498
A 614 PRO 0.250 -0.387 0.264 0.230
A 615 VAL -0.217 -0.667 -0.163 -0.289
A 616 LEU 0.018 -0.453 0.156 -0.120
A 617 SER 0.005 -0.312 0.044 -0.074
A 618 THR 0.258 -0.469 0.461 -0.012
A 619 VAL -0.075 -0.354 -0.148 0.022
A 620 HIS 0.262 -0.402 0.317 0.224
A 621 GLN -0.118 -0.657 -0.219 -0.037
A 622 GLN 0.004 -0.824 -0.475 0.387
A 623 GLU 0.150 -0.172 -0.068 0.325
A 624 GLU -0.076 -0.575 -0.403 0.186
A 625 ILE -0.029 -0.772 -0.085 0.027
A 626 VAL 0.128 -0.142 0.096 0.171
A 627 VAL 0.230 -0.226 0.156 0.329
A 628 ARG -0.041 -0.579 0.323 -0.249
A 629 HIS 0.049 -0.627 -0.118 0.160
A 630 ARG -0.222 -0.650 -0.514 -0.056
A 631 GLU 0.040 -0.507 0.420 -0.265
A 632 LEU 0.188 -0.272 0.420 -0.045
A 633 LEU -0.183 -0.742 0.057 -0.423
A 634 ARG 0.000 -0.556 -0.377 0.216
A 635 ALA -0.194 -0.527 -0.128 -0.460
A 636 ALA -0.102 -0.514 -0.008 -0.479
A 637 LEU -0.277 -0.727 -0.198 -0.356
A 638 SER -0.220 -0.598 -0.158 -0.344
A 639 ALA 0.122 -0.389 0.250 -0.389
A 640 ALA -0.078 -0.557 -0.095 -0.009
A 641 LEU -0.260 -0.694 -0.135 -0.384
A 642 VAL 0.010 -0.289 0.019 -0.001
A 643 PRO 0.209 -0.186 0.315 0.068
A 644 LEU -0.061 -0.381 -0.179 0.056
A 645 GLU 0.145 -0.176 0.061 0.212
A 646 GLU 0.404 -0.150 0.598 0.248
A 647 TYR -0.144 -0.673 -0.187 -0.123
A 648 MET -0.276 -0.800 -0.483 -0.069
A 649 ALA -0.488 -0.701 -0.458 -0.609
A 650 LYS 0.042 -0.564 0.098 -0.004
A 651 PHE -0.325 -0.620 -0.042 -0.488
A 652 GLU -0.026 -0.512 -0.044 -0.011
A 653 LYS -0.298 -0.503 -0.264 -0.325
A 654 TYR 0.217 -0.597 0.533 0.059
A 655 VAL 0.273 -0.219 0.167 0.413
A 656 PRO -0.041 -0.553 -0.045 -0.035
A 657 LEU -0.382 -0.750 -0.400 -0.364
A 658 LEU -0.053 -0.406 -0.114 0.008
A 659 GLN -0.136 -0.640 -0.068 -0.191
A 660 LEU -0.103 -0.823 0.243 -0.449
A 661 ASN -0.238 -0.725 0.057 -0.533
A 662 VAL 0.089 -0.437 -0.017 0.231
A 663 GLU 0.115 -0.263 -0.022 0.224
A 664 SER -0.213 -0.557 -0.291 -0.058
A 665 TYR 0.048 -0.578 -0.193 0.169
A 666 VAL 0.117 -0.422 0.004 0.268
A 667 ALA 0.022 -0.408 0.130 -0.408
A 668 ALA 0.027 -0.762 -0.002 0.141
A 669 LEU 0.018 -0.358 0.109 -0.073
A 670 GLU -0.358 -0.857 -0.303 -0.401
A 671 ALA 0.008 -0.470 -0.070 0.318
A 672 LYS 0.097 -0.555 0.409 -0.153
A 673 GLY 0.213 0.074 0.213 N/A
A 674 GLU 0.211 -0.270 0.276 0.158
A 675 GLU 0.100 -0.365 -0.067 0.234
A 676 LEU 0.023 -0.441 0.192 -0.147
A 677 SER 0.162 -0.685 0.484 -0.483
A 678 LEU 0.093 -0.603 0.423 -0.237
A 679 THR -0.032 -0.617 -0.092 0.047
A 680 GLU 0.137 -0.552 0.198 0.088
A 681 VAL -0.411 -0.795 -0.275 -0.592
A 682 ARG 0.124 -0.392 0.214 0.073
A 683 ALA 0.044 -0.331 0.024 0.124
A 684 GLU 0.236 -0.362 -0.087 0.495
A 685 ILE -0.033 -0.441 -0.047 -0.019
A 686 LYS 0.098 -0.297 0.261 -0.032
A 687 ARG 0.193 -0.607 0.285 0.141
A 688 ALA -0.218 -0.599 -0.373 0.403
A 689 SER 0.402 -0.119 0.481 0.244
A 690 ALA 0.338 0.063 0.315 0.427
A 691 ASP -0.039 -0.551 -0.011 -0.068
A 692 LEU 0.007 -0.703 -0.323 0.337
A 693 GLU -0.169 -0.608 0.232 -0.489
A 694 SER 0.089 -0.561 -0.097 0.461
A 695 LEU 0.343 -0.247 0.433 0.252
A 696 MET -0.179 -0.630 0.074 -0.432
A 697 GLU 0.218 -0.412 0.212 0.223
A 698 SER -0.075 -0.736 -0.180 0.134
A 699 VAL 0.148 -0.244 -0.046 0.407
A 700 PRO 0.444 -0.129 0.571 0.275
A 701 ILE 0.067 -0.332 -0.013 0.147
A 702 GLY 0.315 0.120 0.315 N/A
A 703 ILE -0.101 -0.694 -0.162 -0.039
A 704 SER -0.163 -0.364 -0.235 -0.018
A 705 LEU -0.318 -0.714 -0.369 -0.267
A 706 GLY -0.223 -0.365 -0.223 N/A
A 707 LEU -0.228 -0.760 0.177 -0.633
A 708 VAL -0.261 -0.735 -0.084 -0.498
A 709 GLN 0.200 -0.333 -0.010 0.369
A 710 ILE 0.017 -0.457 -0.151 0.185
A 711 ASN 0.431 0.134 0.342 0.520
A 712 LEU -0.035 -0.696 -0.371 0.300
A 713 VAL -0.128 -0.698 -0.131 -0.123
A 714 LYS -0.196 -0.646 -0.134 -0.247
A 715 THR -0.182 -0.438 -0.288 -0.041
A 716 ARG -0.067 -0.491 -0.077 -0.061
A 717 GLU 0.023 -0.351 0.160 -0.086
A 718 LEU 0.184 -0.073 0.085 0.282
A 719 LEU -0.060 -0.392 -0.058 -0.063
A 720 VAL 0.191 -0.290 0.066 0.358
A 721 LYS -0.155 -0.718 0.149 -0.399
A 722 LYS 0.343 -0.192 0.552 0.176
A 723 GLN 0.206 -0.297 0.208 0.205
A 724 GLU 0.222 -0.299 0.017 0.386
A 725 LYS -0.127 -0.401 -0.297 0.010
A 726 LEU 0.054 -0.133 0.107 0.002
A 727 VAL 0.221 -0.152 0.148 0.319
A 728 ALA 0.291 -0.090 0.386 -0.090
A 729 LEU 0.136 -0.459 -0.127 0.399
A 730 LEU 0.183 -0.389 0.059 0.307
A 731 LYS 0.358 -0.225 0.225 0.465
A 732 ALA 0.273 -0.131 0.374 -0.131
A 733 LEU -0.057 -0.661 0.175 -0.289
A 734 ALA 0.306 0.017 0.339 0.171
A 735 ALA 0.225 -0.293 0.137 0.579
A 736 ARG 0.081 -0.455 0.239 -0.010
A 737 VAL 0.241 -0.430 0.455 -0.045
A 738 PRO -0.118 -0.620 -0.140 -0.090
A 739 ARG -0.138 -0.540 -0.131 -0.142
A 740 ARG 0.116 -0.155 0.020 0.170
A 741 ALA 0.433 -0.175 0.585 -0.175
A 742 MET 0.137 -0.281 0.236 0.037
A 743 ALA -0.078 -0.573 -0.079 -0.076
A 744 SER -0.119 -0.344 -0.210 0.062
A 745 VAL 0.108 -0.564 0.379 -0.253
A 746 SER 0.307 -0.503 0.598 -0.275
A 747 THR 0.060 -0.557 0.192 -0.117
A 748 LYS 0.032 -0.683 0.247 -0.141
A 749 PHE -0.025 -0.705 -0.099 0.018
A 750 ALA 0.100 -0.565 0.005 0.480
A 751 GLU 0.259 -0.518 0.355 0.182
A 752 ILE 0.166 -0.470 -0.029 0.362
A 753 ASP -0.219 -0.625 -0.044 -0.394
A 754 ARG 0.202 -0.414 0.384 0.099
A 755 ALA 0.071 -0.569 0.022 0.267
A 756 LEU -0.003 -0.586 0.414 -0.420
A 757 LYS -0.011 -0.695 -0.287 0.209
A 758 ALA 0.153 -0.362 0.216 -0.100
A 759 LYS -0.010 -0.576 0.006 -0.024
A 760 ALA 0.131 -0.432 0.119 0.177
A 761 ASN -0.124 -0.678 0.138 -0.386
A 762 ASN 0.164 -0.382 0.349 -0.021
A 763 LEU -0.036 -0.538 0.154 -0.226
A 764 GLU -0.054 -0.603 0.318 -0.352
A 765 ASP -0.133 -0.702 -0.089 -0.177
A 766 VAL 0.398 -0.251 0.416 0.374
A 767 ASP 0.121 -0.388 -0.013 0.256
A 768 GLU 0.201 -0.698 0.402 0.040
A 769 GLN -0.091 -0.587 0.089 -0.236
A 770 ARG -0.058 -0.744 0.108 -0.152
A 771 HIS 0.144 -0.329 0.084 0.183
A 772 TYR 0.022 -0.544 0.065 0.001
A 773 ILE -0.196 -0.695 0.054 -0.447
A 774 GLU -0.022 -0.532 -0.201 0.121
A 775 SER 0.116 -0.314 0.191 -0.033
A 776 LEU -0.168 -0.865 -0.100 -0.236
A 777 PRO -0.053 -0.709 -0.355 0.350
A 778 ASN 0.022 -0.479 0.255 -0.212
A 779 LYS -0.182 -0.850 0.036 -0.355
A 780 VAL -0.343 -0.576 -0.347 -0.339
A 781 TYR 0.222 -0.101 0.146 0.260
A 782 GLU -0.071 -0.587 0.044 -0.164
A 783 LEU 0.084 -0.732 -0.061 0.230
A 784 MET 0.211 -0.311 0.515 -0.093
A 785 ALA 0.007 -0.449 0.120 -0.449
A 786 ASP -0.139 -0.286 -0.108 -0.169
A 787 VAL 0.101 -0.470 0.280 -0.137
A 788 GLU -0.017 -0.421 0.125 -0.130
A 789 ALA 0.258 -0.062 0.337 -0.062
A 790 GLN -0.059 -0.625 0.199 -0.265
A 791 ARG 0.015 -0.478 0.292 -0.143
A 792 GLY 0.492 0.341 0.492 N/A
A 793 TRP -0.121 -0.798 0.362 -0.315
A 794 TYR 0.138 -0.497 -0.346 0.381
A 795 GLU -0.152 -0.675 -0.473 0.105
A 796 LEU 0.110 -0.306 0.303 -0.083
A 797 LEU 0.068 -0.426 -0.120 0.256
A 798 GLU 0.055 -0.365 0.332 -0.166
A 799 GLY -0.067 -0.574 -0.067 N/A
A 800 MET 0.036 -0.465 0.195 -0.122
A 801 ARG 0.113 -0.475 0.435 -0.070
A 802 TYR 0.089 -0.633 0.483 -0.109
A 803 LEU 0.039 -0.391 0.079 -0.001
A 804 LEU 0.021 -0.475 -0.048 0.091
A 805 PRO 0.343 0.142 0.246 0.473
A 806 GLU -0.135 -0.554 -0.284 -0.015
A 807 GLU -0.133 -0.807 -0.047 -0.203
A 808 ASP -0.217 -0.792 -0.223 -0.210
A 809 LEU -0.080 -0.727 -0.363 0.203
A 810 LYS -0.077 -0.618 -0.396 0.178
A 811 GLU -0.080 -0.691 -0.055 -0.101
A 812 LYS -0.301 -0.739 -0.017 -0.527
A 813 PHE 0.260 -0.152 0.057 0.376
A 814 ALA 0.349 -0.077 0.412 0.096
A 815 GLY -0.267 -0.585 -0.267 N/A
A 816 GLU -0.006 -0.397 -0.182 0.135
A 817 SER 0.204 -0.234 0.380 -0.148
A 818 TRP 0.269 -0.510 0.210 0.292
A 819 GLY 0.079 -0.436 0.079 N/A
A 820 MET 0.138 -0.696 0.173 0.102
A 821 ARG 0.278 -0.519 0.094 0.384
A 822 LEU -0.242 -0.862 -0.575 0.090
A 823 THR -0.214 -0.661 -0.387 0.017
A 824 ARG -0.047 -0.477 -0.226 0.055
A 825 GLN 0.087 -0.443 -0.046 0.193
A 826 ALA 0.036 -0.445 0.003 0.169
A 827 GLU -0.147 -0.729 0.125 -0.364
A 828 LYS -0.165 -0.747 -0.115 -0.205
A 829 GLN -0.267 -0.726 -0.178 -0.338
A 830 LEU 0.021 -0.434 0.074 -0.032
A 831 GLU -0.084 -0.435 0.023 -0.169
A 832 VAL 0.285 -0.230 0.330 0.224
A 833 LEU 0.311 -0.009 0.215 0.406
A 834 ALA -0.310 -0.838 -0.323 -0.260
A 835 GLY -0.268 -0.723 -0.268 N/A
A 836 ASP 0.316 -0.174 0.302 0.329
A 837 GLU 0.068 -0.602 -0.206 0.286
A 838 ALA 0.140 -0.292 0.144 0.123
A 839 ARG -0.018 -0.495 -0.016 -0.019
A 840 PHE 0.041 -0.488 0.091 0.013
A 841 LYS 0.052 -0.511 0.308 -0.153
A 842 GLY -0.015 -0.419 -0.015 N/A
A 843 GLU -0.127 -0.569 -0.236 -0.040
A 844 MET 0.130 -0.372 0.190 0.070
A 845 ILE 0.091 -0.431 -0.089 0.271
A 846 THR -0.064 -0.622 0.002 -0.151
A 847 GLU 0.135 -0.303 0.149 0.124
A 848 GLN 0.018 -0.461 0.140 -0.079
A 849 ASP 0.005 -0.749 -0.125 0.135
A 850 MET -0.038 -0.606 -0.087 0.011
A 851 PHE 0.258 -0.216 0.198 0.292
A 852 ARG 0.177 -0.475 -0.053 0.308
A 853 ASP 0.168 -0.476 0.165 0.170
A 854 THR 0.035 -0.303 0.128 -0.089
A 855 ILE -0.143 -0.636 -0.454 0.168
A 856 GLY -0.351 -0.610 -0.351 N/A
A 857 ASP -0.035 -0.555 -0.091 0.020
A 858 LEU 0.135 -0.441 0.062 0.207
A 859 GLN -0.285 -0.836 -0.135 -0.405
A 860 VAL 0.123 -0.754 0.032 0.244
A 861 LEU 0.080 -0.552 -0.216 0.377
A 862 VAL -0.063 -0.640 -0.162 0.070
A 863 SER 0.054 -0.635 -0.023 0.206
A 864 ASN -0.183 -0.831 -0.344 -0.022
A 865 PHE -0.043 -0.800 0.225 -0.197
A 866 GLY -0.006 -0.485 -0.006 N/A
A 867 LEU -0.155 -0.777 -0.115 -0.194
A 868 TYR 0.035 -0.655 0.247 -0.071
A 869 THR -0.293 -0.606 -0.458 -0.074
A 870 ASP 0.072 -0.625 0.146 -0.001
A 871 LEU 0.079 -0.566 0.135 0.023
A 872 GLY -0.087 -0.499 -0.087 N/A
A 873 LYS 0.222 -0.382 0.096 0.323
A 874 MET 0.138 -0.637 0.090 0.187
A 875 GLU 0.136 -0.397 0.192 0.092
A 876 ALA -0.023 -0.770 -0.039 0.045
A 877 VAL -0.084 -0.754 -0.200 0.070
A 878 VAL -0.029 -0.718 -0.219 0.225
A 879 THR 0.012 -0.760 0.066 -0.060
A 880 GLU -0.104 -0.708 -0.107 -0.101
A 881 VAL 0.177 -0.394 0.022 0.383
A 882 ARG 0.061 -0.699 -0.207 0.215
A 883 SER 0.141 -0.523 0.212 0.000
A 884 VAL -0.025 -0.656 0.091 -0.180
A 885 ASP 0.122 -0.734 -0.163 0.407
A 886 GLU -0.010 -0.623 -0.152 0.105
A 887 ARG 0.118 -0.736 -0.004 0.187
A 888 LEU -0.142 -0.627 -0.337 0.053
A 889 LYS 0.088 -0.527 0.381 -0.146
A 890 LYS -0.112 -0.629 -0.216 -0.028
A 891 ALA 0.145 -0.149 0.131 0.201
A 892 ASP 0.116 -0.609 -0.050 0.281
A 893 ARG 0.046 -0.499 0.023 0.059
A 894 ASP -0.290 -0.616 -0.380 -0.199
A 895 ALA 0.153 -0.724 0.065 0.508
A 896 GLY 0.026 -0.407 0.026 N/A
A 897 VAL -0.105 -0.458 -0.069 -0.155
A 898 TYR 0.230 -0.546 0.483 0.103
A 899 ASN 0.152 -0.436 -0.096 0.400
A 900 SER -0.184 -0.543 -0.312 0.073
A 901 ARG 0.219 -0.630 -0.032 0.362
A 902 GLU 0.186 -0.265 0.405 0.011
A 903 ALA -0.176 -0.731 -0.037 -0.731
A 904 LEU 0.047 -0.762 0.075 0.019
A 905 LEU -0.068 -0.729 -0.439 0.303
A 906 GLY -0.209 -0.718 -0.209 N/A
A 907 LEU 0.033 -0.453 0.297 -0.232
A 908 PRO 0.206 -0.199 0.164 0.263
A 909 PRO 0.422 -0.192 0.599 0.187
A 910 THR -0.201 -0.816 -0.174 -0.237
A 911 ASP 0.142 -0.356 0.109 0.175
A 912 TYR 0.003 -0.803 -0.154 0.082
A 913 SER -0.081 -0.425 -0.005 -0.233
A 914 PRO -0.125 -0.698 -0.098 -0.162
A 915 LEU -0.138 -0.595 -0.433 0.157
A 916 LYS 0.010 -0.582 -0.112 0.108
A 917 LYS 0.045 -0.613 0.165 -0.051
A 918 VAL 0.094 -0.622 0.240 -0.100
A 919 ILE 0.017 -0.475 0.240 -0.206
A 920 ASP -0.065 -0.652 0.060 -0.190
A 921 THR -0.108 -0.810 -0.051 -0.185
A 922 PHE 0.188 -0.398 0.145 0.213
A 923 GLU 0.020 -0.471 0.097 -0.042
A 924 PRO 0.078 -0.651 0.285 -0.198
A 925 PHE 0.185 -0.609 0.340 0.096
A 926 LEU 0.071 -0.442 0.208 -0.065
A 927 GLN -0.134 -0.563 -0.086 -0.173
A 928 PHE -0.230 -0.827 -0.190 -0.253
A 929 TRP 0.056 -0.660 -0.086 0.113
A 930 THR 0.017 -0.647 0.139 -0.146
A 931 THR 0.202 -0.398 0.335 0.025
A 932 ALA -0.080 -0.841 0.110 -0.841
A 933 SER -0.251 -0.712 -0.257 -0.240
A 934 ASN -0.063 -0.556 -0.124 -0.003
A 935 TRP 0.081 -0.765 0.206 0.030
A 936 ARG -0.075 -0.547 -0.147 -0.034
A 937 SER 0.414 -0.120 0.393 0.456
A 938 LEU 0.015 -0.506 0.103 -0.074
A 939 HIS -0.060 -0.490 0.148 -0.200
A 940 LYS -0.046 -0.441 0.016 -0.096
A 941 SER -0.152 -0.858 -0.205 -0.047
A 942 TRP "N/A" "N\A" "N/A" "N/A"
Traceback (most recent call last):
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/ui.py", line
248, in recalc
residue_map, (query_atoms, atom_scores) = run_chimerax_command(self.session,
f'qscore #{m.id_string} to #{v.id_string} useGui false pointsPerShell
{self.points_per_shell} shellRadiusStep {self.shell_radius_step:.3f}
maxShellRadius {self.max_shell_radius:.2f} referenceGaussianSigma
{self.reference_sigma:.2f} logDetails {log_details} {outputfile_text}
assignAttr {self.assign_attr}', log=echo_command)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File
"/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/run.py", line 49, in run
results = command.run(text, log=log, return_json=return_json)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File
"/Applications/ChimeraX-1.10.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/core/commands/cli.py", line 3221, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/cmd.py", line
40, in qscore
residue_map, (query_atoms, atom_scores) = q_score(residues, to_volume,
ref_sigma=reference_gaussian_sigma,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 256, in q_score
report_results(residue_scores, query_atoms, q_scores, oob_residues,
log=log_details, filename=output_file)
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 287, in report_results
qavg, qworst = scores
^^^^^^^^^^^^
TypeError: cannot unpack non-iterable NoneType object
TypeError: cannot unpack non-iterable NoneType object
File "/Users/rk-mm2025/Library/Application
Support/ChimeraX/1.10/lib/python/site-packages/chimerax/qscore/qscore.py",
line 287, in report_results
qavg, qworst = scores
^^^^^^^^^^^^
See log for complete Python traceback.
OpenGL version: 4.1 Metal - 89.4
OpenGL renderer: Apple M4
OpenGL vendor: Apple
Python: 3.11.4
Locale: en_US.UTF-8
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: cocoa
Hardware:
Hardware Overview:
Model Name: Mac mini
Model Identifier: Mac16,10
Model Number: Z1JX00034J/A
Chip: Apple M4
Total Number of Cores: 10 (4 performance and 6 efficiency)
Memory: 24 GB
System Firmware Version: 11881.121.1
OS Loader Version: 11881.121.1
Software:
System Software Overview:
System Version: macOS 15.5 (24F74)
Kernel Version: Darwin 24.5.0
Time since boot: 2時間 33分
Graphics/Displays:
Apple M4:
Chipset Model: Apple M4
Type: GPU
Bus: Built-In
Total Number of Cores: 10
Vendor: Apple (0x106b)
Metal Support: Metal 3
Displays:
ZOWIE XL LCD:
Resolution: 1920 x 1080 (1080p FHD - Full High Definition)
UI Looks like: 1920 x 1080 @ 60.00Hz
Main Display: Yes
Mirror: Off
Online: Yes
Rotation: Supported
Installed Packages:
alabaster: 1.0.0
appdirs: 1.4.4
appnope: 0.1.4
asttokens: 3.0.0
auditwheel: 6.4.0
babel: 2.17.0
beautifulsoup4: 4.13.3
blockdiag: 3.0.0
blosc2: 3.5.0
build: 1.2.2.post1
certifi: 2023.11.17
cftime: 1.6.4.post1
charset-normalizer: 3.4.2
ChimeraX-AddCharge: 1.5.19
ChimeraX-AddH: 2.2.7
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.6.1
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.20.2
ChimeraX-AlphaFold: 1.0.1
ChimeraX-AltlocExplorer: 1.1.2
ChimeraX-AmberInfo: 1.0
ChimeraX-Aniso: 1.1.4
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.60.7
ChimeraX-AtomicLibrary: 14.1.18
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.3
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 3.0.0
ChimeraX-Boltz: 1.0
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.2
ChimeraX-BuildStructure: 2.13.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.5.1
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.4
ChimeraX-ChangeChains: 1.1
ChimeraX-CheckWaters: 1.5
ChimeraX-ChemGroup: 2.0.2
ChimeraX-Clashes: 2.3
ChimeraX-ColorActions: 1.0.5
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.8
ChimeraX-CommandLine: 1.3
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.10
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.5
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.4
ChimeraX-Dicom: 1.2.7
ChimeraX-DistMonitor: 1.4.2
ChimeraX-DockPrep: 1.1.4
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ESMFold: 1.0
ChimeraX-FileHistory: 1.0.1
ChimeraX-FunctionKey: 1.0.1
ChimeraX-Geometry: 1.3
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.4.1
ChimeraX-Hbonds: 2.5.1
ChimeraX-Help: 1.3
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.3
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-KVFinder: 1.6.2
ChimeraX-Label: 1.1.14
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.2
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.3
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0.1
ChimeraX-MapFilter: 2.0.1
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1.1
ChimeraX-Markers: 1.0.1
ChimeraX-Mask: 1.0.2
ChimeraX-MatchMaker: 2.2.2
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.10.1
ChimeraX-MedicalToolbar: 1.1
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.16
ChimeraX-MMTF: 2.2
ChimeraX-ModelArchive: 1.0
ChimeraX-Modeller: 1.5.19
ChimeraX-ModelPanel: 1.5.1
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0.3
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-MutationScores: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.14.1
ChimeraX-OrthoPick: 1.0.1
ChimeraX-PDB: 2.7.10
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.4
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1.3
ChimeraX-ProfileGrids: 1.1.2
ChimeraX-PubChem: 2.2
ChimeraX-QScore: 1.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.6.3
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.3.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 4.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.3
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-Segmentations: 3.5.7
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.17.1
ChimeraX-Shape: 1.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.2.1
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-SimilarStructures: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.19.1
ChimeraX-STL: 1.0.1
ChimeraX-Storm: 1.0
ChimeraX-StructMeasure: 1.2.1
ChimeraX-Struts: 1.0.1
ChimeraX-Surface: 1.0.1
ChimeraX-SwapAA: 2.0.1
ChimeraX-SwapRes: 2.5.2
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.2.3
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.45.2
ChimeraX-Umap: 1.0
ChimeraX-uniprot: 2.3.1
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.4
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-vrml: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.5
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.2
contourpy: 1.3.2
coverage: 7.9.1
cxservices: 1.2.3
cycler: 0.12.1
Cython: 3.0.12
debugpy: 1.8.14
decorator: 5.2.1
docutils: 0.21.2
executing: 2.2.0
filelock: 3.18.0
fonttools: 4.58.4
funcparserlib: 2.0.0a0
glfw: 2.9.0
grako: 3.16.5
h5py: 3.14.0
html2text: 2024.2.26
idna: 3.10
ihm: 2.2
imagecodecs: 2024.6.1
imagesize: 1.4.1
iniconfig: 2.1.0
ipykernel: 6.29.5
ipython: 8.26.0
ipywidgets: 8.1.7
jedi: 0.19.1
Jinja2: 3.1.6
jupyter_client: 8.6.3
jupyter_core: 5.8.1
jupyterlab_widgets: 3.0.15
kiwisolver: 1.4.8
line_profiler: 4.2.0
lxml: 5.3.1
lz4: 4.4.4
MarkupSafe: 3.0.2
matplotlib: 3.10.1
matplotlib-inline: 0.1.7
msgpack: 1.1.0
ndindex: 1.10.0
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.11.0
numpy: 1.26.4
OpenMM: 8.2.0
openvr: 1.26.701
packaging: 24.2
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pexpect: 4.9.0
pickleshare: 0.7.5
pillow: 10.4.0
pip: 25.0.1
pkginfo: 1.11.1
platformdirs: 4.3.8
pluggy: 1.6.0
prompt_toolkit: 3.0.51
psutil: 7.0.0
ptyprocess: 0.7.0
pure_eval: 0.2.3
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
pyelftools: 0.32
Pygments: 2.18.0
pynmrstar: 3.3.5
pynrrd: 1.0.0
PyOpenGL: 3.1.9
PyOpenGL-accelerate: 3.1.9
pyopenxr: 1.1.4501
pyparsing: 3.2.3
pyproject_hooks: 1.2.0
PyQt6-commercial: 6.8.1
PyQt6-Qt6: 6.8.2
PyQt6-WebEngine-commercial: 6.8.0
PyQt6-WebEngine-Qt6: 6.8.2
PyQt6_sip: 13.10.0
pytest: 8.4.1
pytest-cov: 6.2.1
python-dateutil: 2.9.0.post0
pytz: 2025.2
pyzmq: 27.0.0
qtconsole: 5.5.2
QtPy: 2.4.3
qtshim: 1.1
RandomWords: 0.4.0
requests: 2.32.3
roman-numerals-py: 3.1.0
scipy: 1.14.0
setuptools: 78.1.0
sfftk-rw: 0.8.1
six: 1.16.0
snowballstemmer: 3.0.1
sortedcontainers: 2.4.0
soupsieve: 2.7
Sphinx: 8.2.3
sphinx-autodoc-typehints: 3.1.0
sphinxcontrib-applehelp: 2.0.0
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 2.0.0
sphinxcontrib-htmlhelp: 2.1.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 2.0.0
sphinxcontrib-serializinghtml: 2.0.0
stack-data: 0.6.3
superqt: 0.7.1
tables: 3.10.2
tcia_utils: 1.5.1
tifffile: 2025.3.13
tinyarray: 1.2.4
tornado: 6.5.1
traitlets: 5.14.3
typing_extensions: 4.14.0
tzdata: 2025.2
urllib3: 2.5.0
wcwidth: 0.2.13
webcolors: 24.11.1
wheel: 0.45.1
wheel-filename: 1.4.2
widgetsnbextension: 4.0.14
Change History (2)
comment:1 by , 2 months ago
| Component: | Unassigned → Third Party |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → QScore: scores is None |
comment:2 by , 2 months ago
| Resolution: | → duplicate |
|---|---|
| Status: | assigned → closed |
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Another duplicate of #17983