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Opened 12 months ago
Last modified 11 months ago
#16287 assigned defect
QScore: UserError not imported
| 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: Windows-10-10.0.22631
ChimeraX Version: 1.8 (2024-06-10 23:15:52 UTC)
Description
I used this command: "qscore #2 tovolume #1 outputFile flip.txt". Now, "qscore #2 tovolume #1" per se works fine and the Q-score GUI comes up. In fac,t I can even check the "logfile" in the gui and get the values dumped to the Log window. Unfortunately, I am not able to write out the file automatically.
Log:
Startup Messages
---
note | available bundle cache has not been initialized yet
UCSF ChimeraX version: 1.8 (2024-06-10)
© 2016-2024 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> close #
Expected a models specifier or a keyword
> open "C:\Users\raman\Desktop\My Science\Namba our data\04052023 new
> data\HPR_complex_Local_Refinement_Process\HPR_complex_Local_Refinement_Process\P11_223_all_263A\cryosparc_P11_J223_005_volume_map_sharp_zf.mrc"
> format mrc
Opened cryosparc_P11_J223_005_volume_map_sharp_zf.mrc as #1, grid size
420,420,420, pixel 0.86, shown at level 0.0865, step 2, values float32
> surface dust #1 size 8.6
> open C:/Users/raman/Desktop/(FDH2-Uhc)2-CydAcA'_complete.cif
Summary of feedback from opening
C:/Users/raman/Desktop/(FDH2-Uhc)2-CydAcA'_complete.cif
---
warnings | Unknown polymer entity '1' on line 122
Unknown polymer entity '2' on line 5824
Atom H is not in the residue template for MET /A:1
Atom H is not in the residue template for MET /B:1
Missing or incomplete sequence information. Inferred polymer connectivity.
Unknown polymer entity '1' on line 13048
Missing or incomplete sequence information. Inferred polymer connectivity.
Unknown polymer entity '1' on line 18088
Unknown polymer entity '2' on line 25753
Missing or incomplete sequence information. Inferred polymer connectivity.
Unknown polymer entity '1' on line 27746
Unknown polymer entity '2' on line 35411
Missing or incomplete sequence information. Inferred polymer connectivity.
Unknown polymer entity '1' on line 37398
Missing or incomplete sequence information. Inferred polymer connectivity.
Unknown polymer entity '1' on line 42413
Unknown polymer entity '2' on line 42646
Missing or incomplete sequence information. Inferred polymer connectivity.
Chain information for (FDH2-Uhc)2-CydAcA'_complete.cif
---
Chain | Description
2.1/A | No description available
2.2/A 2.5/A | No description available
2.3/A 2.4/A | No description available
2.1/B | No description available
2.3/B 2.4/B | No description available
2.6/Db | No description available
2.6/Df | No description available
> qscore #1
Must specify a map to compare the model to!
> qscore #2 #1
Must specify a map to compare the model to!
> qscore #2 toVolume volume #1
Invalid "toVolume" argument: invalid density map specifier
> qscore #2 volume #1
Expected a keyword
> qscore #2 toVolume #1
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
> style #2.1 stick
Changed 12705 atom styles
> color #2.1 byhetero
> style #2.4 stick
Changed 9354 atom styles
> color #2.4 byhetero
Must select a model and map first!
> transparency #1 60
> qscore #2.4 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
Overall mean Q-Score: 0.58
> style #2.6 stick
Changed 386 atom styles
> color #2.6 byhetero
> style #2.5 stick
Changed 4771 atom styles
> color #2.5 byhetero
> qscore #2.5 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
Overall mean Q-Score: 0.65
> style #2.1 stick
Changed 12705 atom styles
> color #2.1 byhetero
> qscore #2.1 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
Overall mean Q-Score: 0.67
> qscore #2.1 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails false
Overall mean Q-Score: 0.67
> qscore #2.1 toVolume #1 useGui false pointsPerShell 8 shellRadiusStep 0.100
> maxShellRadius 2.00 referenceGaussianSigma 0.60 logDetails true
Chain Number Name Qavg Qworst Qbb Qsc
-------------------------------------------------------
A 1 MET 0.634 0.182 0.739 0.756
A 2 GLU 0.627 0.422 0.762 0.674
A 3 PRO 0.703 0.456 0.771 0.767
A 4 ALA 0.713 0.559 0.762 0.790
A 5 SER 0.699 0.557 0.769 0.749
A 6 LEU 0.718 0.582 0.733 0.809
A 7 ILE 0.624 0.293 0.768 0.734
A 8 PRO 0.688 0.332 0.671 0.811
A 9 LEU 0.719 0.519 0.782 0.786
A 10 ALA 0.749 0.607 0.776 0.813
A 11 ASP 0.702 0.438 0.763 0.728
A 12 ALA 0.775 0.563 0.829 0.766
A 13 MET 0.757 0.600 0.809 0.791
A 14 PRO 0.755 0.610 0.758 0.815
A 15 GLY 0.750 0.634 0.786 N/A
A 16 PRO 0.573 0.316 0.657 0.728
A 17 ALA 0.721 0.611 0.765 0.795
A 18 TRP 0.697 0.448 0.654 0.787
A 19 TRP 0.717 0.463 0.691 0.790
A 20 PHE 0.751 0.594 0.740 0.809
A 21 GLU 0.719 0.530 0.771 0.760
A 22 ILE 0.625 0.477 0.743 0.747
A 23 LEU 0.746 0.664 0.778 0.805
A 24 LEU 0.785 0.716 0.794 0.822
A 25 LEU 0.569 0.243 0.654 0.754
A 26 LEU 0.657 0.388 0.712 0.780
A 27 THR 0.685 0.454 0.687 0.813
A 28 PHE 0.758 0.522 0.740 0.814
A 29 VAL 0.716 0.582 0.774 0.787
A 30 LEU 0.733 0.612 0.768 0.802
A 31 HIS 0.691 0.160 0.623 0.819
A 32 LEU 0.730 0.576 0.745 0.811
A 33 LEU 0.699 0.517 0.776 0.777
A 34 LEU 0.683 0.597 0.730 0.789
A 35 MET 0.717 0.634 0.764 0.786
A 36 ASN 0.706 0.592 0.753 0.766
A 37 THR 0.729 0.658 0.771 0.789
A 38 VAL 0.630 0.441 0.689 0.778
A 39 LEU 0.667 0.343 0.674 0.804
A 40 GLY 0.484 0.101 0.634 N/A
A 41 GLY 0.679 0.421 0.745 N/A
A 42 THR 0.452 -0.074 0.572 0.695
A 43 VAL 0.637 0.319 0.692 0.781
A 44 ILE 0.664 0.234 0.678 0.800
A 45 VAL 0.708 0.493 0.719 0.814
A 46 ALA 0.571 0.371 0.692 0.718
A 47 VAL 0.631 0.283 0.690 0.777
A 48 HIS 0.619 0.218 0.648 0.739
A 49 ALA 0.521 0.315 0.641 0.730
A 50 LEU 0.630 0.398 0.692 0.773
A 51 ARG 0.540 0.063 0.480 0.772
A 52 LYS 0.337 -0.164 0.522 0.671
A 53 PRO 0.294 -0.084 0.347 0.684
A 54 ALA 0.454 -0.200 0.572 0.752
A 55 SER 0.501 0.249 0.641 0.665
A 56 GLU 0.611 0.176 0.764 0.657
A 57 GLN 0.539 -0.049 0.547 0.749
A 58 GLY 0.790 0.701 0.808 N/A
A 59 PRO 0.508 0.272 0.600 0.710
A 60 VAL 0.539 0.120 0.533 0.807
A 61 ARG 0.618 0.370 0.611 0.776
A 62 ASP 0.632 0.381 0.750 0.648
A 63 PHE 0.608 0.260 0.619 0.748
A 64 ALA 0.548 0.381 0.667 0.726
A 65 THR 0.663 0.474 0.750 0.747
A 66 ARG 0.715 0.409 0.760 0.786
A 67 LEU 0.694 0.609 0.745 0.789
A 68 PRO 0.661 0.251 0.671 0.789
A 69 THR 0.643 0.341 0.719 0.752
A 70 ALA 0.593 0.235 0.733 0.684
A 71 LEU 0.656 0.187 0.632 0.817
A 72 ALA 0.716 0.468 0.749 0.812
A 73 LEU 0.751 0.650 0.784 0.805
A 74 ALA 0.651 0.442 0.731 0.758
A 75 ILE 0.724 0.488 0.763 0.798
A 76 ASN 0.676 0.463 0.731 0.753
A 77 LEU 0.725 0.572 0.757 0.802
A 78 GLY 0.746 0.694 0.783 N/A
A 79 VAL 0.773 0.651 0.786 0.819
A 80 PRO 0.742 0.498 0.745 0.811
A 81 PRO 0.755 0.548 0.748 0.820
A 82 LEU 0.732 0.572 0.737 0.816
A 83 LEU 0.679 0.492 0.737 0.783
A 84 PHE 0.770 0.696 0.778 0.807
A 85 VAL 0.745 0.498 0.814 0.782
A 86 GLN 0.755 0.638 0.775 0.801
A 87 VAL 0.732 0.617 0.773 0.798
A 88 LEU 0.733 0.656 0.745 0.812
A 89 TYR 0.697 0.225 0.716 0.772
A 90 GLY 0.673 0.471 0.742 N/A
A 91 ASN 0.683 0.529 0.749 0.746
A 92 PHE 0.762 0.592 0.770 0.804
A 93 PHE 0.766 0.621 0.787 0.800
A 94 TYR 0.778 0.528 0.743 0.825
A 95 THR 0.732 0.487 0.776 0.788
A 96 SER 0.719 0.594 0.791 0.747
A 97 SER 0.731 0.620 0.771 0.785
A 98 VAL 0.754 0.624 0.775 0.813
A 99 ILE 0.748 0.599 0.805 0.794
A 100 MET 0.782 0.668 0.795 0.817
A 101 ALA 0.733 0.525 0.769 0.804
A 102 LEU 0.744 0.654 0.769 0.808
A 103 TRP 0.788 0.609 0.752 0.825
A 104 TRP 0.748 0.491 0.745 0.797
A 105 LEU 0.772 0.469 0.747 0.835
A 106 GLY 0.757 0.706 0.790 N/A
A 107 ILE 0.746 0.689 0.786 0.801
A 108 VAL 0.777 0.693 0.787 0.822
A 109 GLY 0.693 0.376 0.753 N/A
A 110 LEU 0.788 0.545 0.770 0.835
A 111 VAL 0.758 0.685 0.781 0.812
A 112 MET 0.733 0.550 0.740 0.811
A 113 LEU 0.635 0.306 0.704 0.771
A 114 ALA 0.732 0.578 0.751 0.830
A 115 TYR 0.761 0.567 0.748 0.810
A 116 TYR 0.742 0.632 0.762 0.789
A 117 GLY 0.695 0.519 0.754 N/A
A 118 LEU 0.672 0.280 0.686 0.802
A 119 TYR 0.679 0.498 0.744 0.745
A 120 ILE 0.569 -0.028 0.611 0.773
A 121 PHE 0.641 0.317 0.656 0.758
A 122 ALA 0.742 0.678 0.779 0.801
A 123 ILE 0.658 0.472 0.758 0.760
A 124 ASN 0.523 0.278 0.620 0.682
A 125 HIS 0.505 0.103 0.634 0.644
A 126 ASP 0.565 0.299 0.669 0.640
A 127 GLU 0.687 0.489 0.817 0.698
A 128 LEU 0.257 -0.121 0.503 0.631
A 129 GLY 0.741 0.589 0.780 N/A
A 130 THR 0.442 0.054 0.585 0.677
A 131 ARG 0.565 0.106 0.612 0.743
A 132 ARG 0.610 0.076 0.719 0.735
A 133 ILE 0.632 0.451 0.663 0.788
A 134 ALA 0.513 -0.058 0.715 0.610
A 135 VAL 0.702 0.599 0.733 0.802
A 136 ILE 0.653 0.434 0.729 0.770
A 137 VAL 0.702 0.427 0.806 0.758
A 138 LEU 0.747 0.493 0.763 0.812
A 139 ALA 0.667 0.298 0.714 0.804
A 140 LEU 0.692 0.595 0.743 0.788
A 141 LEU 0.632 0.240 0.670 0.785
A 142 LEU 0.736 0.529 0.731 0.820
A 143 LEU 0.749 0.648 0.779 0.806
A 144 VAL 0.657 0.402 0.700 0.789
A 145 ALA 0.697 0.538 0.727 0.823
A 146 THR 0.714 0.515 0.742 0.797
A 147 SER 0.644 0.473 0.723 0.738
A 148 PHE 0.683 0.583 0.735 0.758
A 149 VAL 0.661 0.416 0.672 0.810
A 150 PHE 0.777 0.699 0.792 0.807
A 151 SER 0.718 0.614 0.768 0.774
A 152 ASN 0.681 0.544 0.751 0.742
A 153 ASN 0.727 0.549 0.763 0.780
A 154 MET 0.779 0.667 0.806 0.809
A 155 THR 0.678 0.515 0.740 0.767
A 156 LEU 0.721 0.548 0.748 0.803
A 157 MET 0.772 0.630 0.804 0.804
A 158 LEU 0.597 -0.007 0.605 0.793
A 159 GLN 0.694 0.470 0.741 0.769
A 160 PRO 0.728 0.439 0.697 0.826
A 161 GLU 0.653 0.412 0.730 0.722
A 162 ARG 0.599 0.047 0.619 0.761
A 163 TRP 0.792 0.535 0.746 0.830
A 164 LEU 0.674 0.508 0.753 0.773
A 165 ALA 0.648 0.364 0.712 0.783
A 166 TRP 0.737 0.449 0.708 0.800
A 167 PHE 0.782 0.652 0.795 0.809
A 168 GLU 0.701 0.345 0.700 0.790
A 169 ARG 0.788 0.680 0.788 0.820
A 170 ARG 0.695 0.253 0.751 0.776
A 171 ASP 0.692 0.547 0.743 0.735
A 172 GLY 0.751 0.649 0.786 N/A
A 173 ALA 0.724 0.510 0.766 0.798
A 174 LEU 0.749 0.536 0.767 0.812
A 175 LEU 0.752 0.478 0.748 0.822
A 176 ASN 0.614 0.355 0.652 0.750
A 177 LEU 0.623 0.438 0.663 0.782
A 178 GLY 0.656 0.570 0.732 N/A
A 179 ASP 0.626 0.480 0.661 0.730
A 180 PRO 0.677 0.543 0.727 0.770
A 181 THR 0.705 0.590 0.734 0.796
A 182 LEU 0.539 0.198 0.624 0.749
A 183 ILE 0.620 0.440 0.739 0.745
A 184 PRO 0.675 0.362 0.721 0.773
A 185 ARG 0.748 0.638 0.766 0.803
A 186 TRP 0.750 0.440 0.701 0.813
A 187 LEU 0.555 0.397 0.633 0.754
A 188 HIS 0.572 0.156 0.674 0.683
A 189 MET 0.665 0.300 0.622 0.826
A 190 LEU 0.533 -0.037 0.549 0.780
A 191 VAL 0.412 -0.061 0.514 0.730
A 192 GLY 0.749 0.621 0.785 N/A
A 193 SER 0.602 0.487 0.687 0.731
A 194 ILE 0.628 0.221 0.673 0.781
A 195 ALA 0.623 0.264 0.753 0.691
A 196 ILE 0.724 0.645 0.737 0.810
A 197 GLY 0.748 0.688 0.784 N/A
A 198 GLY 0.552 0.273 0.672 N/A
A 199 LEU 0.644 0.508 0.718 0.770
A 200 ALA 0.582 0.369 0.701 0.717
A 201 LEU 0.719 0.660 0.749 0.802
A 202 SER 0.458 0.071 0.651 0.602
A 203 LEU 0.676 0.499 0.698 0.799
A 204 PHE 0.578 0.270 0.614 0.727
A 205 HIS 0.712 0.566 0.768 0.758
A 206 VAL 0.469 0.078 0.551 0.747
A 207 ARG 0.576 0.059 0.561 0.767
A 208 ARG 0.538 0.189 0.568 0.741
A 209 ALA 0.547 0.332 0.615 0.803
A 210 SER 0.330 -0.265 0.674 0.420
A 211 TRP 0.345 -0.020 0.543 0.550
A 212 GLY 0.399 -0.350 0.585 N/A
A 213 ALA 0.206 -0.155 0.440 0.640
A 214 PRO 0.216 -0.175 0.381 0.604
A 215 ASP 0.490 -0.158 0.764 0.446
A 216 ALA 0.454 0.291 0.554 0.777
A 217 ALA 0.125 -0.404 0.449 0.524
A 218 GLU 0.666 0.490 0.682 0.766
A 219 GLY 0.288 0.030 0.522 N/A
A 220 ILE 0.618 0.399 0.702 0.761
A 221 GLU 0.464 0.071 0.503 0.684
A 222 THR 0.530 0.267 0.657 0.699
A 223 GLY 0.669 0.419 0.739 N/A
A 224 LEU 0.522 0.138 0.712 0.697
A 225 ARG 0.386 -0.454 0.750 0.588
A 226 TRP 0.689 0.469 0.662 0.778
A 227 PHE 0.605 -0.236 0.556 0.773
A 228 SER 0.321 -0.014 0.444 0.686
A 229 HIS 0.338 -0.172 0.536 0.546
A 230 ALA 0.300 -0.055 0.537 0.611
A 231 THR 0.357 0.047 0.443 0.709
A 232 TYR 0.242 -0.454 0.599 0.454
A 233 ALA 0.408 0.137 0.595 0.659
A 234 GLN 0.277 -0.461 0.463 0.580
A 235 ILE 0.540 0.169 0.728 0.701
A 236 ALA 0.434 0.223 0.580 0.713
A 237 LEU 0.707 0.523 0.711 0.812
A 238 GLY 0.604 0.392 0.702 N/A
A 239 ILE 0.255 -0.112 0.355 0.698
A 240 TRP 0.706 0.509 0.732 0.768
A 241 PHE 0.610 0.274 0.655 0.735
A 242 LEU 0.551 0.389 0.662 0.739
A 243 MET 0.256 -0.785 0.520 0.584
A 244 ALA 0.412 0.199 0.584 0.682
A 245 LEU 0.632 0.420 0.694 0.773
A 246 PRO 0.393 -0.383 0.382 0.742
A 247 ARG 0.462 -0.140 0.488 0.721
A 248 ASP 0.537 -0.067 0.715 0.557
A 249 LEU 0.526 0.069 0.713 0.700
A 250 MET 0.590 0.338 0.679 0.741
A 251 LEU 0.456 -0.333 0.479 0.764
A 252 ARG 0.718 0.316 0.780 0.781
A 253 PHE 0.488 -0.210 0.556 0.681
A 254 MET 0.685 0.464 0.728 0.783
A 255 GLY 0.705 0.587 0.760 N/A
A 256 GLY 0.752 0.719 0.787 N/A
A 257 ASP 0.577 0.214 0.647 0.678
A 258 THR 0.491 0.361 0.622 0.692
A 259 LEU 0.619 0.290 0.681 0.771
A 260 ALA 0.405 0.162 0.569 0.695
A 261 THR 0.301 -0.402 0.446 0.659
A 262 ALA 0.687 0.454 0.741 0.789
A 263 ALA 0.518 -0.107 0.727 0.598
A 264 PHE 0.718 0.383 0.661 0.817
A 265 ILE 0.529 0.329 0.618 0.745
A 266 LEU 0.650 0.544 0.744 0.762
A 267 GLY 0.612 0.266 0.707 N/A
A 268 LEU 0.628 0.444 0.712 0.762
A 269 ILE 0.634 0.432 0.689 0.777
A 270 GLY 0.670 0.554 0.740 N/A
A 271 THR 0.439 -0.397 0.476 0.756
A 272 ALA 0.355 -0.070 0.533 0.686
A 273 LEU 0.625 0.292 0.715 0.759
A 274 ALA 0.468 0.026 0.664 0.631
A 275 LEU 0.521 0.226 0.608 0.745
A 276 LEU 0.446 -0.136 0.722 0.646
A 277 ALA 0.648 0.418 0.748 0.729
A 278 ALA 0.507 0.236 0.648 0.703
A 279 ARG 0.623 0.437 0.691 0.752
A 280 ALA 0.638 0.380 0.697 0.794
A 281 ARG 0.600 0.101 0.602 0.768
A 282 SER 0.409 -0.566 0.454 0.780
A 283 VAL 0.545 0.273 0.688 0.718
A 284 ALA 0.614 0.406 0.690 0.773
A 285 LEU 0.316 -0.094 0.543 0.649
A 286 ALA 0.368 0.032 0.510 0.737
A 287 VAL 0.591 0.288 0.651 0.773
A 288 GLY 0.660 0.524 0.734 N/A
A 289 ALA 0.349 -0.087 0.521 0.695
A 290 ALA 0.366 -0.008 0.497 0.754
A 291 VAL 0.581 0.024 0.616 0.786
A 292 GLY 0.807 0.762 0.818 N/A
A 293 THR 0.510 0.191 0.591 0.732
A 294 VAL 0.564 0.164 0.630 0.767
A 295 THR 0.716 0.456 0.727 0.810
A 296 VAL 0.573 0.435 0.698 0.732
A 297 MET 0.628 0.536 0.711 0.750
A 298 ALA 0.618 0.286 0.671 0.808
A 299 VAL 0.543 0.143 0.600 0.770
A 300 MET 0.430 -0.318 0.524 0.709
A 301 ARG 0.651 0.181 0.657 0.781
A 302 ALA 0.727 0.659 0.768 0.799
A 303 SER 0.643 0.548 0.711 0.751
A 304 LEU 0.635 0.385 0.680 0.782
A 305 ARG 0.687 0.396 0.715 0.783
A 306 GLU 0.580 0.374 0.728 0.650
A 307 GLY 0.537 0.276 0.664 N/A
A 308 TYR 0.705 0.417 0.741 0.768
A 309 LEU 0.706 0.484 0.756 0.791
A 310 ALA 0.657 0.449 0.750 0.737
A 311 PRO 0.656 0.445 0.744 0.744
A 312 TRP 0.707 0.452 0.741 0.766
A 313 ALA 0.652 0.431 0.711 0.790
A 314 GLN 0.449 -0.221 0.735 0.572
A 315 PRO 0.388 -0.158 0.654 0.586
A 316 GLN 0.584 0.266 0.590 0.762
A 317 PRO 0.733 0.555 0.765 0.793
A 318 VAL 0.669 0.401 0.783 0.748
A 319 ASN 0.659 0.373 0.744 0.726
A 320 PHE 0.435 0.168 0.522 0.654
A 321 VAL 0.656 0.495 0.749 0.760
A 322 GLU 0.646 0.217 0.642 0.773
A 323 THR 0.673 0.368 0.740 0.763
A 324 SER 0.729 0.609 0.780 0.771
A 325 PRO 0.586 0.309 0.565 0.790
A 326 LEU 0.720 0.510 0.798 0.780
A 327 VAL 0.542 0.161 0.632 0.750
A 328 LEU 0.556 -0.098 0.579 0.780
A 329 PHE 0.710 0.321 0.652 0.814
A 330 LEU 0.694 0.533 0.745 0.788
A 331 ALA 0.696 0.634 0.752 0.783
A 332 SER 0.615 0.379 0.716 0.713
A 333 ALA 0.667 0.616 0.727 0.785
A 334 VAL 0.645 0.239 0.694 0.785
A 335 CYS 0.662 0.356 0.754 0.723
A 336 GLY 0.512 0.251 0.650 N/A
A 337 VAL 0.664 0.423 0.733 0.775
A 338 ALA 0.548 0.165 0.632 0.778
A 339 ALA 0.642 0.440 0.739 0.735
A 340 ILE 0.562 0.353 0.665 0.744
A 341 ILE 0.535 0.386 0.583 0.765
A 342 TRP 0.618 0.102 0.623 0.735
A 343 MET 0.684 0.483 0.715 0.789
A 344 LEU 0.419 -0.162 0.451 0.755
A 345 ARG 0.542 0.145 0.625 0.724
A 346 LEU 0.466 0.119 0.527 0.749
A 347 MET 0.659 0.518 0.677 0.792
A 348 ARG 0.544 0.091 0.587 0.739
A 349 SER 0.451 0.093 0.510 0.762
A 350 SER 0.210 -0.192 0.355 0.659
A 351 ARG 0.060 -0.832 0.210 0.569
A 352 LYS 0.071 -0.202 0.371 0.578
A 353 GLY -0.335 -0.629 0.165 N/A
A 354 ALA 0.587 0.358 0.664 0.761
A 401 HEB 0.755 0.413 N/A N/A
A 402 HEB 0.572 -0.230 N/A N/A
B 1 MET 0.705 0.453 0.790 0.771
B 2 ASP 0.715 0.588 0.774 0.734
B 3 TYR 0.775 0.572 0.787 0.805
B 4 PRO 0.772 0.573 0.766 0.822
B 5 VAL 0.805 0.757 0.805 0.830
B 6 TRP 0.826 0.642 0.786 0.843
B 7 GLN 0.741 0.571 0.759 0.798
B 8 LEU 0.727 0.558 0.775 0.795
B 9 TRP 0.796 0.644 0.777 0.823
B 10 GLY 0.781 0.645 0.804 N/A
B 11 ILE 0.784 0.637 0.793 0.822
B 12 ASN 0.761 0.365 0.754 0.820
B 13 GLY 0.683 0.392 0.748 N/A
B 14 GLY 0.824 0.776 0.828 N/A
B 15 LEU 0.783 0.718 0.795 0.820
B 16 LEU 0.768 0.625 0.793 0.811
B 17 VAL 0.774 0.665 0.786 0.820
B 18 ALA 0.771 0.723 0.800 0.806
B 19 ILE 0.745 0.582 0.768 0.809
B 20 ILE 0.757 0.617 0.800 0.801
B 21 SER 0.796 0.574 0.798 0.831
B 22 VAL 0.764 0.634 0.769 0.823
B 23 LEU 0.799 0.722 0.809 0.823
B 24 HIS 0.768 0.478 0.753 0.818
B 25 VAL 0.767 0.584 0.777 0.821
B 26 PHE 0.793 0.670 0.793 0.819
B 27 VAL 0.726 0.496 0.759 0.803
B 28 ALA 0.738 0.516 0.765 0.816
B 29 GLN 0.765 0.625 0.775 0.809
B 30 PHE 0.767 0.442 0.741 0.820
B 31 ALA 0.703 0.424 0.753 0.791
B 32 VAL 0.725 0.664 0.758 0.803
B 33 GLY 0.705 0.509 0.760 N/A
B 34 GLY 0.724 0.477 0.771 N/A
B 35 GLY 0.610 0.277 0.706 N/A
B 36 PHE 0.746 0.627 0.788 0.784
B 37 LEU 0.660 0.266 0.685 0.795
B 38 LEU 0.697 0.492 0.736 0.794
B 39 VAL 0.657 0.481 0.716 0.780
B 40 HIS 0.548 -0.104 0.707 0.643
B 41 ALA 0.511 0.326 0.649 0.706
B 42 ALA 0.682 0.555 0.720 0.814
B 43 THR 0.628 0.110 0.669 0.776
B 44 ARG 0.549 -0.326 0.681 0.710
B 45 ALA 0.573 0.310 0.631 0.811
B 46 GLU 0.693 0.356 0.658 0.809
B 47 ARG 0.675 0.423 0.693 0.783
B 48 ALA 0.524 0.329 0.591 0.809
B 49 GLY 0.529 0.291 0.660 N/A
B 50 SER 0.524 0.022 0.739 0.575
B 51 ALA 0.214 -0.096 0.452 0.630
B 52 GLU 0.237 -0.439 0.429 0.507
B 53 ALA 0.587 0.372 0.687 0.744
B 54 THR 0.644 0.526 0.733 0.743
B 55 PHE 0.670 0.324 0.670 0.774
B 56 TRP 0.601 0.303 0.566 0.741
B 57 VAL 0.612 0.352 0.672 0.775
B 58 LYS 0.679 0.402 0.787 0.764
B 59 ARG 0.719 0.478 0.742 0.794
B 60 PHE 0.707 0.453 0.694 0.794
B 61 THR 0.656 0.397 0.726 0.758
B 62 ARG 0.539 -0.364 0.703 0.697
B 63 PHE 0.715 0.528 0.718 0.789
B 64 PHE 0.741 0.493 0.732 0.804
B 65 LEU 0.685 0.544 0.725 0.792
B 66 LEU 0.695 0.396 0.729 0.796
B 67 LEU 0.684 0.277 0.681 0.812
B 68 SER 0.724 0.577 0.786 0.759
B 69 MET 0.747 0.574 0.746 0.818
B 70 VAL 0.738 0.561 0.767 0.806
B 71 PHE 0.773 0.694 0.809 0.797
B 72 GLY 0.679 0.405 0.745 N/A
B 73 GLY 0.804 0.699 0.816 N/A
B 74 VAL 0.737 0.487 0.805 0.782
B 75 SER 0.689 0.491 0.738 0.774
B 76 GLY 0.684 0.398 0.748 N/A
B 77 VAL 0.740 0.446 0.737 0.825
B 78 GLY 0.836 0.779 0.835 N/A
B 79 ILE 0.778 0.641 0.789 0.820
B 80 TRP 0.751 0.571 0.783 0.786
B 81 VAL 0.772 0.574 0.763 0.832
B 82 ILE 0.724 0.446 0.726 0.815
B 83 ILE 0.780 0.678 0.785 0.823
B 84 SER 0.797 0.681 0.796 0.834
B 85 LEU 0.821 0.782 0.824 0.830
B 86 ILE 0.793 0.684 0.812 0.818
B 87 SER 0.752 0.629 0.785 0.793
B 88 PRO 0.792 0.672 0.802 0.818
B 89 ALA 0.717 0.364 0.753 0.808
B 90 ALA 0.792 0.656 0.808 0.820
B 91 THR 0.759 0.593 0.768 0.817
B 92 SER 0.682 0.201 0.711 0.798
B 93 LEU 0.732 0.494 0.756 0.806
B 94 LEU 0.681 0.143 0.686 0.807
B 95 VAL 0.706 0.348 0.729 0.807
B 96 HIS 0.758 0.416 0.727 0.823
B 97 ARG 0.720 0.542 0.734 0.797
B 98 PHE 0.769 0.618 0.791 0.801
B 99 VAL 0.663 0.525 0.733 0.774
B 100 TYR 0.762 0.589 0.776 0.799
B 101 ALA 0.776 0.682 0.797 0.817
B 102 TRP 0.740 0.522 0.753 0.787
B 103 ALA 0.729 0.587 0.765 0.806
B 104 THR 0.720 0.457 0.743 0.802
B 105 GLU 0.694 0.420 0.752 0.748
B 106 TRP 0.743 0.541 0.727 0.799
B 107 VAL 0.748 0.694 0.768 0.813
B 108 PHE 0.769 0.596 0.787 0.802
B 109 PHE 0.776 0.636 0.779 0.811
B 110 LEU 0.744 0.659 0.778 0.803
B 111 GLY 0.607 0.290 0.704 N/A
B 112 GLU 0.694 0.507 0.731 0.762
B 113 ILE 0.674 0.415 0.692 0.801
B 114 VAL 0.621 0.327 0.674 0.780
B 115 ALA 0.664 0.575 0.729 0.778
B 116 LEU 0.687 0.531 0.705 0.803
B 117 LEU 0.727 0.525 0.749 0.807
B 118 VAL 0.664 0.329 0.701 0.794
B 119 TYR 0.637 -0.103 0.615 0.763
B 120 TYR 0.579 0.211 0.639 0.707
B 121 TYR 0.551 -0.066 0.570 0.713
B 122 GLY 0.607 0.442 0.704 N/A
B 123 PHE 0.670 0.313 0.751 0.740
B 124 GLY 0.562 0.465 0.678 N/A
B 125 LYS 0.632 0.061 0.637 0.794
B 126 MET 0.725 0.643 0.766 0.791
B 127 ARG 0.604 0.244 0.711 0.734
B 128 PHE 0.592 0.079 0.638 0.728
B 129 GLU 0.343 -0.241 0.502 0.564
B 130 ASP 0.533 -0.027 0.703 0.563
B 131 HIS 0.712 0.566 0.746 0.770
B 132 ARG 0.599 -0.007 0.713 0.730
B 133 ASN 0.729 0.632 0.772 0.775
B 134 VAL 0.453 -0.133 0.516 0.757
B 135 GLY 0.547 0.325 0.670 N/A
B 136 LEU 0.722 0.582 0.762 0.798
B 137 LEU 0.684 0.566 0.723 0.792
B 138 TYR 0.701 0.545 0.732 0.768
B 139 GLY 0.667 0.607 0.738 N/A
B 140 LEU 0.691 0.491 0.714 0.801
B 141 PHE 0.759 0.610 0.785 0.796
B 142 ALA 0.653 0.452 0.714 0.787
B 143 TYR 0.759 0.660 0.791 0.791
B 144 LEU 0.737 0.548 0.770 0.803
B 145 SER 0.727 0.622 0.755 0.800
B 146 LEU 0.671 0.284 0.685 0.802
B 147 PHE 0.795 0.594 0.768 0.831
B 148 MET 0.749 0.572 0.775 0.804
B 149 ILE 0.666 0.304 0.735 0.776
B 150 ASN 0.778 0.671 0.802 0.801
B 151 GLY 0.738 0.677 0.779 N/A
B 152 ILE 0.770 0.726 0.789 0.815
B 153 ILE 0.672 0.518 0.732 0.781
B 154 THR 0.769 0.648 0.790 0.810
B 155 PHE 0.792 0.598 0.773 0.826
B 156 MET 0.770 0.670 0.793 0.809
B 157 LEU 0.784 0.569 0.776 0.830
B 158 THR 0.765 0.618 0.792 0.805
B 159 PRO 0.757 0.603 0.771 0.808
B 160 GLY 0.719 0.647 0.768 N/A
B 161 ALA 0.645 0.518 0.696 0.803
B 162 TRP 0.782 0.682 0.803 0.803
B 163 MET 0.740 0.551 0.808 0.779
B 164 GLN 0.766 0.616 0.759 0.819
B 165 THR 0.624 0.365 0.665 0.776
B 166 GLN 0.771 0.655 0.782 0.810
B 167 GLY 0.630 0.318 0.717 N/A
B 168 PHE 0.724 0.526 0.730 0.791
B 169 TRP 0.731 0.465 0.765 0.777
B 170 ASP 0.646 0.249 0.692 0.725
B 171 GLY 0.769 0.654 0.797 N/A
B 172 PHE 0.772 0.685 0.801 0.799
B 173 PHE 0.788 0.586 0.802 0.811
B 174 ASN 0.736 0.456 0.733 0.811
B 175 PRO 0.787 0.732 0.793 0.820
B 176 THR 0.754 0.599 0.778 0.805
B 177 PHE 0.743 0.558 0.776 0.787
B 178 TRP 0.792 0.727 0.825 0.804
B 179 PRO 0.750 0.599 0.750 0.815
B 180 SER 0.729 0.636 0.772 0.782
B 181 LEU 0.746 0.650 0.792 0.799
B 182 LEU 0.737 0.658 0.791 0.794
B 183 PHE 0.737 0.561 0.782 0.780
B 184 ARG 0.760 0.444 0.732 0.822
B 185 SER 0.743 0.455 0.760 0.812
B 186 ALA 0.726 0.518 0.762 0.806
B 187 LEU 0.779 0.703 0.786 0.821
B 188 CYS 0.770 0.720 0.797 0.800
B 189 ALA 0.673 0.466 0.743 0.768
B 190 MET 0.670 0.395 0.732 0.770
B 191 LEU 0.691 0.176 0.684 0.815
B 192 SER 0.633 0.310 0.680 0.777
B 193 GLY 0.669 0.363 0.739 N/A
B 194 LEU 0.699 0.504 0.738 0.795
B 195 PHE 0.803 0.653 0.792 0.828
B 196 GLY 0.478 0.212 0.630 N/A
B 197 LEU 0.665 0.389 0.712 0.786
B 198 VAL 0.691 0.505 0.753 0.782
B 199 TRP 0.573 0.103 0.566 0.720
B 200 ALA 0.744 0.554 0.778 0.805
B 201 SER 0.676 0.435 0.762 0.730
B 202 LEU 0.713 0.493 0.737 0.804
B 203 ILE 0.626 0.093 0.719 0.758
B 204 ASP 0.622 0.400 0.749 0.636
B 205 ASP 0.531 0.173 0.702 0.562
B 206 GLU 0.636 0.473 0.656 0.754
B 207 ARG 0.728 0.523 0.745 0.798
B 208 ALA 0.446 0.235 0.539 0.790
B 209 ARG 0.536 -0.216 0.645 0.714
B 210 GLU 0.615 0.184 0.655 0.734
B 211 LEU 0.580 0.133 0.640 0.766
B 212 MET 0.560 0.048 0.575 0.775
B 213 THR 0.587 0.289 0.642 0.761
B 214 GLY 0.625 0.459 0.714 N/A
B 215 VAL 0.618 0.446 0.697 0.764
B 216 THR 0.465 0.115 0.601 0.685
B 217 ARG 0.653 0.258 0.726 0.759
B 218 LEU 0.741 0.613 0.767 0.807
B 219 TRP 0.704 0.415 0.723 0.770
B 220 ALA 0.691 0.370 0.728 0.813
B 221 LEU 0.559 0.210 0.740 0.708
B 222 VAL 0.723 0.593 0.776 0.791
B 223 PRO 0.729 0.464 0.714 0.818
B 224 ILE 0.693 0.484 0.720 0.799
B 225 PRO 0.629 0.527 0.654 0.774
B 226 PHE 0.712 0.441 0.785 0.759
B 227 MET 0.728 0.578 0.741 0.807
B 228 ALA 0.705 0.489 0.751 0.796
B 229 VAL 0.724 0.632 0.747 0.808
B 230 GLY 0.707 0.464 0.761 N/A
B 231 ALA 0.749 0.641 0.776 0.814
B 232 TRP 0.721 0.495 0.812 0.753
B 233 TRP 0.760 0.501 0.726 0.812
B 234 TYR 0.810 0.668 0.788 0.833
B 235 LEU 0.759 0.597 0.769 0.817
B 236 GLY 0.702 0.632 0.758 N/A
B 237 ALA 0.797 0.670 0.830 0.792
B 238 LEU 0.776 0.584 0.761 0.831
B 239 PRO 0.708 0.217 0.694 0.813
B 240 ALA 0.683 0.536 0.752 0.767
B 241 PRO 0.760 0.562 0.760 0.817
B 242 GLN 0.729 0.552 0.767 0.784
B 243 LEU 0.696 0.474 0.711 0.805
B 244 GLU 0.658 0.396 0.768 0.701
B 245 MET 0.773 0.669 0.796 0.810
B 246 VAL 0.771 0.586 0.779 0.822
B 247 LEU 0.754 0.287 0.742 0.826
B 248 ARG 0.708 0.276 0.723 0.793
B 249 ARG 0.615 -0.100 0.690 0.748
B 250 THR 0.763 0.599 0.806 0.792
B 251 ALA 0.774 0.659 0.786 0.830
B 252 ASP 0.758 0.515 0.797 0.769
B 253 ILE 0.766 0.629 0.778 0.817
B 254 ARG 0.712 0.571 0.738 0.791
B 255 PRO 0.771 0.643 0.795 0.806
B 256 PHE 0.793 0.562 0.774 0.827
B 257 LEU 0.738 0.564 0.769 0.804
B 258 GLU 0.733 0.474 0.766 0.778
B 259 ALA 0.728 0.579 0.770 0.797
B 260 PHE 0.718 0.384 0.656 0.818
B 261 PRO 0.689 0.578 0.713 0.788
B 262 TRP 0.616 0.298 0.692 0.712
B 263 VAL 0.686 0.525 0.712 0.803
B 264 LEU 0.744 0.528 0.767 0.809
B 265 ALA 0.615 0.492 0.706 0.752
B 266 ALA 0.588 0.228 0.687 0.746
B 267 LEU 0.649 0.288 0.686 0.788
B 268 MET 0.612 0.310 0.632 0.782
B 269 VAL 0.649 0.401 0.686 0.792
B 270 GLY 0.699 0.477 0.757 N/A
B 271 GLY 0.751 0.720 0.786 N/A
B 272 LEU 0.641 0.342 0.703 0.775
B 273 ALA 0.612 0.315 0.691 0.770
B 274 PHE 0.733 0.568 0.773 0.780
B 275 PHE 0.534 0.344 0.622 0.688
B 276 THR 0.606 0.427 0.685 0.746
B 277 ARG 0.460 -0.086 0.641 0.669
B 278 LEU 0.688 0.510 0.754 0.781
B 279 PRO 0.403 -0.282 0.441 0.716
B 280 SER 0.468 0.149 0.565 0.716
B 281 GLY 0.532 0.411 0.661 N/A
B 282 ALA 0.712 0.439 0.744 0.816
B 283 ARG 0.553 0.164 0.581 0.746
B 284 VAL 0.624 0.229 0.757 0.732
B 285 PRO 0.631 0.257 0.773 0.709
B 286 VAL 0.594 0.212 0.658 0.771
B 287 ALA 0.693 0.477 0.745 0.791
B 288 ALA 0.802 0.773 0.812 0.826
B 289 LEU 0.728 0.571 0.765 0.800
B 290 LEU 0.731 0.450 0.772 0.799
B 291 LEU 0.767 0.663 0.807 0.805
B 292 VAL 0.732 0.587 0.769 0.801
B 293 LEU 0.621 -0.133 0.619 0.802
B 294 GLY 0.710 0.497 0.763 N/A
B 295 LEU 0.757 0.497 0.757 0.821
B 296 CYS 0.738 0.479 0.745 0.826
B 297 GLN 0.679 0.235 0.693 0.784
B 298 VAL 0.763 0.671 0.803 0.802
B 299 GLY 0.777 0.671 0.801 N/A
B 300 THR 0.722 0.423 0.737 0.809
B 301 PHE 0.760 0.651 0.781 0.799
B 302 GLU 0.807 0.724 0.817 0.817
B 303 TRP 0.814 0.616 0.776 0.838
B 304 VAL 0.778 0.718 0.805 0.811
B 305 ARG 0.775 0.673 0.802 0.808
B 306 GLU 0.757 0.566 0.812 0.771
B 307 THR 0.743 0.426 0.736 0.827
B 308 GLY 0.761 0.607 0.792 N/A
B 309 ARG 0.741 0.474 0.790 0.791
B 310 ARG 0.812 0.627 0.807 0.829
B 311 PRO 0.802 0.732 0.815 0.819
B 312 TRP 0.809 0.702 0.823 0.818
B 313 ILE 0.791 0.623 0.815 0.816
B 314 VAL 0.778 0.683 0.796 0.817
B 315 HIS 0.760 0.230 0.742 0.816
B 316 GLY 0.791 0.742 0.809 N/A
B 317 VAL 0.790 0.634 0.793 0.828
B 318 ILE 0.765 0.472 0.769 0.821
B 319 TRP 0.825 0.647 0.816 0.832
B 320 SER 0.798 0.751 0.811 0.818
B 321 ASN 0.811 0.758 0.815 0.824
B 322 GLY 0.830 0.768 0.831 N/A
B 323 ILE 0.810 0.664 0.830 0.820
B 324 THR 0.782 0.566 0.774 0.833
B 325 PRO 0.734 0.344 0.712 0.823
B 326 GLU 0.577 0.129 0.687 0.674
B 327 ALA 0.745 0.618 0.779 0.805
B 328 GLY 0.709 0.641 0.762 N/A
B 329 ALA 0.703 0.529 0.758 0.784
B 330 LYS 0.698 0.248 0.751 0.788
B 331 SER 0.727 0.612 0.770 0.781
B 332 ASP 0.797 0.675 0.778 0.841
B 333 LEU 0.678 0.517 0.733 0.784
B 334 GLU 0.737 0.567 0.793 0.764
B 335 GLY 0.717 0.510 0.767 N/A
B 336 MET 0.716 0.455 0.722 0.809
B 337 LEU 0.778 0.627 0.766 0.830
B 338 LYS 0.686 0.458 0.762 0.777
B 339 VAL 0.735 0.462 0.750 0.814
B 340 ALA 0.715 0.591 0.754 0.805
B 341 ARG 0.778 0.548 0.800 0.811
B 342 TRP 0.805 0.665 0.800 0.822
B 343 SER 0.736 0.605 0.780 0.780
B 344 GLY 0.350 -0.211 0.557 N/A
B 345 VAL 0.682 0.468 0.714 0.798
B 346 LYS 0.744 0.670 0.795 0.797
B 347 GLN 0.737 0.508 0.772 0.788
B 348 VAL 0.727 0.426 0.793 0.783
B 349 ALA 0.676 0.530 0.752 0.758
B 350 GLU 0.621 0.076 0.761 0.669
B 351 ALA 0.687 0.467 0.773 0.742
B 352 ASN 0.710 0.202 0.703 0.808
B 353 MET 0.736 0.578 0.761 0.802
B 354 HIS 0.777 0.350 0.737 0.835
B 355 GLU 0.667 0.284 0.697 0.758
B 356 ALA 0.793 0.604 0.807 0.823
B 357 GLY 0.775 0.692 0.800 N/A
B 358 ARG 0.761 0.515 0.804 0.799
B 359 GLU 0.692 0.459 0.769 0.735
B 360 LEU 0.776 0.526 0.775 0.825
B 361 TRP 0.814 0.633 0.784 0.835
B 362 GLN 0.766 0.592 0.796 0.799
B 363 VAL 0.767 0.636 0.800 0.807
B 364 GLN 0.805 0.692 0.831 0.812
B 365 CYS 0.820 0.747 0.817 0.837
B 366 ALA 0.781 0.694 0.809 0.804
B 367 ASN 0.819 0.735 0.818 0.830
B 368 CYS 0.804 0.712 0.825 0.809
B 369 HIS 0.826 0.759 0.832 0.827
B 370 GLY 0.759 0.526 0.791 N/A
B 371 LEU 0.729 0.594 0.782 0.793
B 372 GLY 0.789 0.691 0.808 N/A
B 373 ALA 0.759 0.651 0.796 0.796
B 374 PRO 0.741 0.614 0.752 0.806
B 375 MET 0.654 0.300 0.681 0.786
B 376 ILE 0.600 0.316 0.749 0.729
B 377 ASP 0.778 0.569 0.775 0.818
B 378 ILE 0.782 0.488 0.753 0.839
B 379 LEU 0.787 0.575 0.771 0.833
B 380 PRO 0.790 0.688 0.826 0.804
B 381 ARG 0.814 0.719 0.801 0.832
B 382 ILE 0.799 0.751 0.803 0.826
B 383 ALA 0.785 0.602 0.797 0.826
B 384 ASN 0.756 0.629 0.777 0.798
B 385 ARG 0.827 0.774 0.831 0.830
B 386 PRO 0.775 0.599 0.775 0.820
B 387 LEU 0.754 0.532 0.800 0.800
B 388 THR 0.761 0.547 0.806 0.791
B 389 GLY 0.830 0.750 0.832 N/A
B 390 VAL 0.796 0.722 0.807 0.823
B 391 GLU 0.762 0.545 0.815 0.774
B 392 ALA 0.811 0.719 0.811 0.838
B 393 LEU 0.810 0.715 0.812 0.828
B 394 ILE 0.772 0.523 0.782 0.819
B 395 THR 0.813 0.685 0.800 0.840
B 396 GLY 0.833 0.783 0.833 N/A
B 397 GLN 0.813 0.717 0.828 0.820
B 398 GLY 0.810 0.705 0.820 N/A
B 399 ALA 0.763 0.683 0.785 0.818
B 400 LEU 0.777 0.653 0.822 0.804
B 401 GLN 0.799 0.671 0.789 0.829
B 402 GLY 0.824 0.781 0.828 N/A
B 403 TYR 0.809 0.745 0.829 0.816
B 404 MET 0.707 0.569 0.785 0.768
B 405 PRO 0.766 0.553 0.762 0.820
B 406 PRO 0.691 0.278 0.705 0.794
B 407 PHE 0.820 0.667 0.792 0.841
B 408 VAL 0.823 0.734 0.836 0.825
B 409 GLY 0.810 0.710 0.820 N/A
B 410 THR 0.755 0.532 0.760 0.820
B 411 PRO 0.773 0.669 0.815 0.797
B 412 ALA 0.808 0.743 0.827 0.811
B 413 GLU 0.732 0.426 0.768 0.775
B 414 ARG 0.758 0.569 0.766 0.810
B 415 ARG 0.751 0.631 0.795 0.795
B 416 ALA 0.787 0.667 0.807 0.814
B 417 LEU 0.798 0.661 0.787 0.833
B 418 ALA 0.789 0.678 0.802 0.826
B 419 THR 0.758 0.517 0.802 0.790
B 420 TYR 0.787 0.579 0.777 0.819
B 421 LEU 0.793 0.705 0.806 0.821
B 422 VAL 0.798 0.671 0.800 0.829
B 423 ASN 0.786 0.639 0.808 0.806
B 424 GLU 0.683 0.496 0.773 0.723
B 425 ARG 0.816 0.660 0.784 0.839
B 426 ASP 0.733 0.474 0.732 0.801
B 427 ALA 0.728 0.562 0.758 0.814
B 428 ARG 0.740 0.481 0.751 0.803
B 429 ARG 0.603 -0.094 0.614 0.765
B 430 HIS 0.546 0.197 0.671 0.649
B 501 HEC 0.817 0.623 N/A N/A
B 502 HDD 0.741 -0.399 N/A N/A
B 503 HEB 0.799 0.491 N/A N/A
Overall mean Q-Score: 0.67
> qscore #2 toVolume #1 outputFile info.txt
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
> qscore #2 toVolume #1 info.txt
Expected a keyword
> qscore #2 toVolume #1 outputFile
Missing "outputFile" keyword's argument
> qscore #2 toVolume #1 outputFile info
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
> ui favorite true "Model-map Q-Score"
> qscore #2 toVolume #1 outputFile=info
Expected a keyword
> qscore #2 toVolume #1 outputFile
Missing "outputFile" keyword's argument
> qscore #2 toVolume #1 outputFile flip.txt
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
> qscore #2 toVolume #1 outputFile ~flip.txt
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
> toolshed show
Downloading bundle ChimeraX_TugLigands-1.1-py3-none-any.whl
> qscore #2 toVolume #1 outputFile flip.txt
When the "qscore" command is called with "useGui True", the analysis will be
run on the entire model.
> ui tool show "Model-map Q-Score"
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\cmd_line\tool.py", line 319, in execute
cmd.run(cmd_text)
File "C:\Program Files\ChimeraX 1.8\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
UnboundLocalError: cannot access local variable 'UserError' where it is not
associated with a value
File "C:\Users\raman\AppData\Local\UCSF\ChimeraX\1.8\Python311\site-
packages\chimerax\qscore\cmd.py", line 30, in qscore
raise UserError('All residues should come from a single model!')
^^^^^^^^^
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 561.09
OpenGL renderer: NVIDIA GeForce GTX 1050 Ti with Max-Q Design/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Python: 3.11.4
Locale: en_US.cp1252
Qt version: PyQt6 6.6.1, Qt 6.6.1
Qt runtime version: 6.6.3
Qt platform: windows
Manufacturer: Dell Inc.
Model: XPS 15 9570
OS: Microsoft Windows 11 Pro (Build 22631)
Memory: 34,076,921,856
MaxProcessMemory: 137,438,953,344
CPU: 12 Intel(R) Core(TM) i7-8750H CPU @ 2.20GHz
OSLanguage: en-US
Installed Packages:
alabaster: 0.7.16
appdirs: 1.4.4
asttokens: 2.4.1
Babel: 2.15.0
beautifulsoup4: 4.12.3
blockdiag: 3.0.0
blosc2: 2.0.0
build: 1.2.1
certifi: 2024.6.2
cftime: 1.6.4
charset-normalizer: 3.3.2
ChimeraX-AddCharge: 1.5.17
ChimeraX-AddH: 2.2.6
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.5
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.12.7
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.1.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.57.1
ChimeraX-AtomicLibrary: 14.0.6
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.2
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.4.6
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.12.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.2.7
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.4
ChimeraX-ChangeChains: 1.1
ChimeraX-CheckWaters: 1.4
ChimeraX-ChemGroup: 2.0.1
ChimeraX-Clashes: 2.2.4
ChimeraX-Clipper: 0.23.1
ChimeraX-ColorActions: 1.0.5
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.6
ChimeraX-CommandLine: 1.2.5
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.8
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.3
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.3
ChimeraX-Dicom: 1.2.4
ChimeraX-DiffPlot: 1.0
ChimeraX-DistMonitor: 1.4.2
ChimeraX-DockPrep: 1.1.3
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: 1.1.1
ChimeraX-Hbonds: 2.4
ChimeraX-Help: 1.2.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ISOLDE: 1.8
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-Label: 1.1.10
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.1.6
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.2
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: 2.1.3
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.7.1
ChimeraX-MedicalToolbar: 1.0.3
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.14.1
ChimeraX-MMTF: 2.2
ChimeraX-Modeller: 1.5.17
ChimeraX-ModelPanel: 1.5
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-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.13.5
ChimeraX-PDB: 2.7.5
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: 1.1.1
ChimeraX-PubChem: 2.2
ChimeraX-QScore: 1.1
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.4.1
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.2
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: 2.0.2
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-Segmentations: 3.0.15
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.11.2
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.1.1
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.16.5
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
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1.2
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.39.1
ChimeraX-uniprot: 2.3
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.3
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: 1.1.4
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.2
comtypes: 1.4.1
contourpy: 1.2.1
cxservices: 1.2.2
cycler: 0.12.1
Cython: 3.0.10
debugpy: 1.8.1
decorator: 5.1.1
docutils: 0.20.1
executing: 2.0.1
filelock: 3.13.4
fonttools: 4.53.0
funcparserlib: 2.0.0a0
glfw: 2.7.0
grako: 3.16.5
h5py: 3.11.0
html2text: 2024.2.26
idna: 3.7
ihm: 1.0
imagecodecs: 2024.1.1
imagesize: 1.4.1
ipykernel: 6.29.2
ipython: 8.21.0
ipywidgets: 8.1.3
jedi: 0.19.1
jinja2: 3.1.4
jupyter-client: 8.6.0
jupyter-core: 5.7.2
jupyterlab-widgets: 3.0.11
kiwisolver: 1.4.5
line-profiler: 4.1.2
lxml: 5.2.1
lz4: 4.3.3
MarkupSafe: 2.1.5
matplotlib: 3.8.4
matplotlib-inline: 0.1.7
msgpack: 1.0.8
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.10.0
numpy: 1.26.4
openvr: 1.26.701
packaging: 24.1
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pillow: 10.3.0
pip: 24.0
pkginfo: 1.10.0
platformdirs: 4.2.2
prompt-toolkit: 3.0.47
psutil: 5.9.8
pure-eval: 0.2.2
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
pygments: 2.17.2
pynmrstar: 3.3.4
pynrrd: 1.0.0
PyOpenGL: 3.1.7
PyOpenGL-accelerate: 3.1.7
pyopenxr: 1.0.3401
pyparsing: 3.1.2
pyproject-hooks: 1.1.0
PyQt6-commercial: 6.6.1
PyQt6-Qt6: 6.6.3
PyQt6-sip: 13.6.0
PyQt6-WebEngine-commercial: 6.6.0
PyQt6-WebEngine-Qt6: 6.6.3
python-dateutil: 2.9.0.post0
pytz: 2024.1
pywin32: 306
pyzmq: 26.0.3
qtconsole: 5.5.1
QtPy: 2.4.1
RandomWords: 0.4.0
requests: 2.31.0
scipy: 1.13.0
setuptools: 69.5.1
sfftk-rw: 0.8.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.5
sphinx: 7.2.6
sphinx-autodoc-typehints: 2.0.1
sphinxcontrib-applehelp: 1.0.8
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 1.0.6
sphinxcontrib-htmlhelp: 2.0.5
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.7
sphinxcontrib-serializinghtml: 1.1.10
stack-data: 0.6.3
superqt: 0.6.3
tables: 3.8.0
tcia-utils: 1.5.1
tifffile: 2024.1.30
tinyarray: 1.2.4
tornado: 6.4.1
traitlets: 5.14.2
typing-extensions: 4.12.2
tzdata: 2024.1
urllib3: 2.2.1
wcwidth: 0.2.13
webcolors: 1.13
wheel: 0.43.0
wheel-filename: 1.4.1
widgetsnbextension: 4.0.11
WMI: 1.5.1
Change History (1)
comment:1 by , 11 months ago
| Component: | Unassigned → Third Party |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → QScore: UserError not imported |
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Reported by C. S. Raman