![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
Opened 7 months ago
Closed 7 months ago
#17307 closed defect (not a bug)
Using defunct Opal web services
| Reported by: | Owned by: | pett | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Web Services | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: Windows-10-10.0.19045
ChimeraX Version: 1.3 (2021-12-08 23:08:33 UTC)
Description
(Describe the actions that caused this problem to occur here)
Log:
UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
> open "C:\\\Users\\\arthu\\\Desktop\\\Análises dos top 100 compostos e as
> cavidades para as quais os fragmentos estão orientados.cxs"
Log from Thu Nov 21 16:58:56 2024UCSF ChimeraX version: 1.3 (2021-12-08)
© 2016-2021 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/060_gold_soln_combinatorial_Arthur_corina_OK_m49896_24_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/060_gold_soln_combinatorial_Arthur_corina_OK_m49896_24_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
73 messages similar to the above omitted
Chain information for
060_gold_soln_combinatorial_Arthur_corina_OK_m49896_24_6wqf_apo_withH.pdb #1
---
Chain | Description
A | No description available
> set bgColor white
> show surfaces
> hide cartoons
> select /A
4682 atoms, 4735 bonds, 306 residues, 1 model selected
> color (#!1 & sel) dark gray
> select clear
> select add /A:142@ND2
1 atom, 1 residue, 1 model selected
> select add /A:142@HD21
2 atoms, 1 residue, 2 models selected
> select add /A:142@HD22
3 atoms, 1 residue, 2 models selected
> select add /A:142@OD1
4 atoms, 1 residue, 2 models selected
> select add /A:142@CG
5 atoms, 1 residue, 2 models selected
> select add /A:143@N
6 atoms, 2 residues, 2 models selected
> select add /A:143@HN
7 atoms, 2 residues, 2 models selected
> select add /A:142@HA
8 atoms, 2 residues, 2 models selected
> select subtract /A:142@HA
7 atoms, 2 residues, 2 models selected
> select add /A:142@HA
8 atoms, 2 residues, 2 models selected
> select add /A:142@CA
9 atoms, 2 residues, 2 models selected
> select add /A:142@HB1
10 atoms, 2 residues, 2 models selected
> select add /A:142@CB
11 atoms, 2 residues, 2 models selected
> select add /A:142@HB2
12 atoms, 2 residues, 2 models selected
> transparency (#!1 & sel) 60
> select clear
> hide atoms
> undo
> select /A
4682 atoms, 4735 bonds, 306 residues, 1 model selected
> select clear
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
4682 atoms, 4735 bonds, 306 residues, 1 model selected
> hide sel atoms
> select clear
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb #2
---
Chain | Description
A | No description available
> hide cartoons
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
9364 atoms, 9470 bonds, 612 residues, 2 models selected
> hide sel atoms
> select clear
> hide atoms
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/017_gold_soln_combinatorial_Arthur_corina_OK_m10422_43_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/017_gold_soln_combinatorial_Arthur_corina_OK_m10422_43_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Chain information for
017_gold_soln_combinatorial_Arthur_corina_OK_m10422_43_6wqf_apo_withH.pdb #3
---
Chain | Description
A | No description available
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
14046 atoms, 14205 bonds, 918 residues, 3 models selected
> hide sel atoms
> select clear
> hide cartoons
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/013_gold_soln_combinatorial_Arthur_corina_OK_m10152_2_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/013_gold_soln_combinatorial_Arthur_corina_OK_m10152_2_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
013_gold_soln_combinatorial_Arthur_corina_OK_m10152_2_6wqf_apo_withH.pdb #4
---
Chain | Description
A | No description available
> hide cartoons
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/005_gold_soln_combinatorial_Arthur_corina_OK_m19170_21_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/005_gold_soln_combinatorial_Arthur_corina_OK_m19170_21_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
68 messages similar to the above omitted
Chain information for
005_gold_soln_combinatorial_Arthur_corina_OK_m19170_21_6wqf_apo_withH.pdb #5
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/009_gold_soln_combinatorial_Arthur_corina_OK_m18954_2_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/009_gold_soln_combinatorial_Arthur_corina_OK_m18954_2_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
71 messages similar to the above omitted
Chain information for
009_gold_soln_combinatorial_Arthur_corina_OK_m18954_2_6wqf_apo_withH.pdb #6
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/001_gold_soln_combinatorial_Arthur_corina_OK_m1566_7_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/001_gold_soln_combinatorial_Arthur_corina_OK_m1566_7_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
001_gold_soln_combinatorial_Arthur_corina_OK_m1566_7_6wqf_apo_withH.pdb #7
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/007_gold_soln_combinatorial_Arthur_corina_OK_m21816_33_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/007_gold_soln_combinatorial_Arthur_corina_OK_m21816_33_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Chain information for
007_gold_soln_combinatorial_Arthur_corina_OK_m21816_33_6wqf_apo_withH.pdb #8
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Chain information for
044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb #9
---
Chain | Description
A | No description available
> select #9/A
4682 atoms, 4735 bonds, 306 residues, 1 model selected
> hide sel atoms
> undo
[Repeated 4 time(s)]
> hide #9 models
> select clear
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/046_gold_soln_combinatorial_Arthur_corina_OK_m17448_32_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/046_gold_soln_combinatorial_Arthur_corina_OK_m17448_32_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
74 messages similar to the above omitted
Chain information for
046_gold_soln_combinatorial_Arthur_corina_OK_m17448_32_6wqf_apo_withH.pdb #10
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/024_gold_soln_combinatorial_Arthur_corina_OK_m61189_5_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/024_gold_soln_combinatorial_Arthur_corina_OK_m61189_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
76 messages similar to the above omitted
Chain information for
024_gold_soln_combinatorial_Arthur_corina_OK_m61189_5_6wqf_apo_withH.pdb #11
---
Chain | Description
A | No description available
> hide #11 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/065_gold_soln_combinatorial_Arthur_corina_OK_m19123_33_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/065_gold_soln_combinatorial_Arthur_corina_OK_m19123_33_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Chain information for
065_gold_soln_combinatorial_Arthur_corina_OK_m19123_33_6wqf_apo_withH.pdb #12
---
Chain | Description
A | No description available
> hide #12 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
057_gold_soln_combinatorial_Arthur_corina_OK_m16146_19_6wqf_apo_withH.pdb #13
---
Chain | Description
A | No description available
> show #11 models
> hide #11 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Chain information for
019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb #14
---
Chain | Description
A | No description available
> hide #14 models
> hide #2-8,10,13#!1 cartoons
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
65548 atoms, 66290 bonds, 4284 residues, 14 models selected
> hide sel & #2-8,10,13#!1 atoms
> select clear
> save "C:/Users/arthu/Desktop/Compostos Contento N_arila e triptamina dos
> top20.jpg" width 1341 height 834 supersample 4
> hide #!1 models
> show #!1 models
> hide #2 models
> hide #!1 models
> show #!1 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/022_gold_soln_combinatorial_Arthur_corina_OK_m4806_29_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/022_gold_soln_combinatorial_Arthur_corina_OK_m4806_29_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
63 messages similar to the above omitted
Chain information for
022_gold_soln_combinatorial_Arthur_corina_OK_m4806_29_6wqf_apo_withH.pdb #15
---
Chain | Description
A | No description available
> hide #3-8,10,13,15#!1 cartoons
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/045_gold_soln_combinatorial_Arthur_corina_OK_m5022_22_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/045_gold_soln_combinatorial_Arthur_corina_OK_m5022_22_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
71 messages similar to the above omitted
Chain information for
045_gold_soln_combinatorial_Arthur_corina_OK_m5022_22_6wqf_apo_withH.pdb #16
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/023_gold_soln_combinatorial_Arthur_corina_OK_m21978_19_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/023_gold_soln_combinatorial_Arthur_corina_OK_m21978_19_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
61 messages similar to the above omitted
Chain information for
023_gold_soln_combinatorial_Arthur_corina_OK_m21978_19_6wqf_apo_withH.pdb #17
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/008_gold_soln_combinatorial_Arthur_corina_OK_m7398_5_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/008_gold_soln_combinatorial_Arthur_corina_OK_m7398_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Chain information for
008_gold_soln_combinatorial_Arthur_corina_OK_m7398_5_6wqf_apo_withH.pdb #18
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/003_gold_soln_combinatorial_Arthur_corina_OK_m19062_25_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/003_gold_soln_combinatorial_Arthur_corina_OK_m19062_25_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
68 messages similar to the above omitted
Chain information for
003_gold_soln_combinatorial_Arthur_corina_OK_m19062_25_6wqf_apo_withH.pdb #19
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/030_gold_soln_combinatorial_Arthur_corina_OK_m7884_28_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/030_gold_soln_combinatorial_Arthur_corina_OK_m7884_28_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
63 messages similar to the above omitted
Chain information for
030_gold_soln_combinatorial_Arthur_corina_OK_m7884_28_6wqf_apo_withH.pdb #20
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/011_gold_soln_combinatorial_Arthur_corina_OK_m22464_25_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/011_gold_soln_combinatorial_Arthur_corina_OK_m22464_25_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
60 messages similar to the above omitted
Chain information for
011_gold_soln_combinatorial_Arthur_corina_OK_m22464_25_6wqf_apo_withH.pdb #21
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/026_gold_soln_combinatorial_Arthur_corina_OK_m16632_26_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/026_gold_soln_combinatorial_Arthur_corina_OK_m16632_26_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
026_gold_soln_combinatorial_Arthur_corina_OK_m16632_26_6wqf_apo_withH.pdb #22
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/088_gold_soln_combinatorial_Arthur_corina_OK_m4968_13_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/088_gold_soln_combinatorial_Arthur_corina_OK_m4968_13_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
63 messages similar to the above omitted
Chain information for
088_gold_soln_combinatorial_Arthur_corina_OK_m4968_13_6wqf_apo_withH.pdb #23
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/056_gold_soln_combinatorial_Arthur_corina_OK_m16200_49_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/056_gold_soln_combinatorial_Arthur_corina_OK_m16200_49_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
056_gold_soln_combinatorial_Arthur_corina_OK_m16200_49_6wqf_apo_withH.pdb #24
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/033_gold_soln_combinatorial_Arthur_corina_OK_m1674_48_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/033_gold_soln_combinatorial_Arthur_corina_OK_m1674_48_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
033_gold_soln_combinatorial_Arthur_corina_OK_m1674_48_6wqf_apo_withH.pdb #25
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/014_gold_soln_combinatorial_Arthur_corina_OK_m7506_30_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/014_gold_soln_combinatorial_Arthur_corina_OK_m7506_30_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Chain information for
014_gold_soln_combinatorial_Arthur_corina_OK_m7506_30_6wqf_apo_withH.pdb #26
---
Chain | Description
A | No description available
QWindowsNativeFileDialogBase::shellItem : Unhandled scheme: "data"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/073_gold_soln_combinatorial_Arthur_corina_OK_m51246_34_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/073_gold_soln_combinatorial_Arthur_corina_OK_m51246_34_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
073_gold_soln_combinatorial_Arthur_corina_OK_m51246_34_6wqf_apo_withH.pdb #27
---
Chain | Description
A | No description available
> hide #27 models
Non-native QFileDialog supports only local files
[Repeated 1 time(s)]
> save "C:/Users/arthu/Desktop/Análises dos top 100 N_Fenila e triptamina.cxs"
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/036_gold_soln_combinatorial_Arthur_corina_OK_m1998_49_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/036_gold_soln_combinatorial_Arthur_corina_OK_m1998_49_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
68 messages similar to the above omitted
Chain information for
036_gold_soln_combinatorial_Arthur_corina_OK_m1998_49_6wqf_apo_withH.pdb #28
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/076_gold_soln_combinatorial_Arthur_corina_OK_m19494_49_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/076_gold_soln_combinatorial_Arthur_corina_OK_m19494_49_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
70 messages similar to the above omitted
Chain information for
076_gold_soln_combinatorial_Arthur_corina_OK_m19494_49_6wqf_apo_withH.pdb #29
---
Chain | Description
A | No description available
> hide #29 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/010_gold_soln_combinatorial_Arthur_corina_OK_m19224_25_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/010_gold_soln_combinatorial_Arthur_corina_OK_m19224_25_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
010_gold_soln_combinatorial_Arthur_corina_OK_m19224_25_6wqf_apo_withH.pdb #30
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/029_gold_soln_combinatorial_Arthur_corina_OK_m8586_3_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/029_gold_soln_combinatorial_Arthur_corina_OK_m8586_3_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
61 messages similar to the above omitted
Chain information for
029_gold_soln_combinatorial_Arthur_corina_OK_m8586_3_6wqf_apo_withH.pdb #31
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/015_gold_soln_combinatorial_Arthur_corina_OK_m7182_2_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/015_gold_soln_combinatorial_Arthur_corina_OK_m7182_2_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
63 messages similar to the above omitted
Chain information for
015_gold_soln_combinatorial_Arthur_corina_OK_m7182_2_6wqf_apo_withH.pdb #32
---
Chain | Description
A | No description available
> hide #32 models
> show #32 models
> hide #32 models
> show #32 models
> hide #32 models
> show #32 models
> hide #32 models
> show #32 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/016_gold_soln_combinatorial_Arthur_corina_OK_m18846_41_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/016_gold_soln_combinatorial_Arthur_corina_OK_m18846_41_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
016_gold_soln_combinatorial_Arthur_corina_OK_m18846_41_6wqf_apo_withH.pdb #33
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/058_gold_soln_combinatorial_Arthur_corina_OK_m18468_5_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/058_gold_soln_combinatorial_Arthur_corina_OK_m18468_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
70 messages similar to the above omitted
Chain information for
058_gold_soln_combinatorial_Arthur_corina_OK_m18468_5_6wqf_apo_withH.pdb #34
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/092_gold_soln_combinatorial_Arthur_corina_OK_m8748_9_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/092_gold_soln_combinatorial_Arthur_corina_OK_m8748_9_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
73 messages similar to the above omitted
Chain information for
092_gold_soln_combinatorial_Arthur_corina_OK_m8748_9_6wqf_apo_withH.pdb #35
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/047_gold_soln_combinatorial_Arthur_corina_OK_m2916_9_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/047_gold_soln_combinatorial_Arthur_corina_OK_m2916_9_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Chain information for
047_gold_soln_combinatorial_Arthur_corina_OK_m2916_9_6wqf_apo_withH.pdb #36
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/083_gold_soln_combinatorial_Arthur_corina_OK_m20412_48_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/083_gold_soln_combinatorial_Arthur_corina_OK_m20412_48_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
77 messages similar to the above omitted
Chain information for
083_gold_soln_combinatorial_Arthur_corina_OK_m20412_48_6wqf_apo_withH.pdb #37
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/021_gold_soln_combinatorial_Arthur_corina_OK_m22842_10_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/021_gold_soln_combinatorial_Arthur_corina_OK_m22842_10_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
74 messages similar to the above omitted
Chain information for
021_gold_soln_combinatorial_Arthur_corina_OK_m22842_10_6wqf_apo_withH.pdb #38
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/094_gold_soln_combinatorial_Arthur_corina_OK_m6858_27_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/094_gold_soln_combinatorial_Arthur_corina_OK_m6858_27_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Chain information for
094_gold_soln_combinatorial_Arthur_corina_OK_m6858_27_6wqf_apo_withH.pdb #39
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/100_gold_soln_combinatorial_Arthur_corina_OK_m3672_43_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/100_gold_soln_combinatorial_Arthur_corina_OK_m3672_43_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
72 messages similar to the above omitted
Chain information for
100_gold_soln_combinatorial_Arthur_corina_OK_m3672_43_6wqf_apo_withH.pdb #40
---
Chain | Description
A | No description available
> hide #40 models
> show #40 models
> hide #40 models
> show #40 models
> hide #40 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/069_gold_soln_combinatorial_Arthur_corina_OK_m19980_30_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/069_gold_soln_combinatorial_Arthur_corina_OK_m19980_30_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
069_gold_soln_combinatorial_Arthur_corina_OK_m19980_30_6wqf_apo_withH.pdb #41
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/081_gold_soln_combinatorial_Arthur_corina_OK_m4374_17_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/081_gold_soln_combinatorial_Arthur_corina_OK_m4374_17_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
081_gold_soln_combinatorial_Arthur_corina_OK_m4374_17_6wqf_apo_withH.pdb #42
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/043_gold_soln_combinatorial_Arthur_corina_OK_m14958_50_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/043_gold_soln_combinatorial_Arthur_corina_OK_m14958_50_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
77 messages similar to the above omitted
Chain information for
043_gold_soln_combinatorial_Arthur_corina_OK_m14958_50_6wqf_apo_withH.pdb #43
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/071_gold_soln_combinatorial_Arthur_corina_OK_m6210_17_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/071_gold_soln_combinatorial_Arthur_corina_OK_m6210_17_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
74 messages similar to the above omitted
Chain information for
071_gold_soln_combinatorial_Arthur_corina_OK_m6210_17_6wqf_apo_withH.pdb #44
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/077_gold_soln_combinatorial_Arthur_corina_OK_m17658_5_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/077_gold_soln_combinatorial_Arthur_corina_OK_m17658_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
077_gold_soln_combinatorial_Arthur_corina_OK_m17658_5_6wqf_apo_withH.pdb #45
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/027_gold_soln_combinatorial_Arthur_corina_OK_m1404_2_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/027_gold_soln_combinatorial_Arthur_corina_OK_m1404_2_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Chain information for
027_gold_soln_combinatorial_Arthur_corina_OK_m1404_2_6wqf_apo_withH.pdb #46
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/028_gold_soln_combinatorial_Arthur_corina_OK_m7344_18_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/028_gold_soln_combinatorial_Arthur_corina_OK_m7344_18_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
028_gold_soln_combinatorial_Arthur_corina_OK_m7344_18_6wqf_apo_withH.pdb #47
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/037_gold_soln_combinatorial_Arthur_corina_OK_m19008_15_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/037_gold_soln_combinatorial_Arthur_corina_OK_m19008_15_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
71 messages similar to the above omitted
Chain information for
037_gold_soln_combinatorial_Arthur_corina_OK_m19008_15_6wqf_apo_withH.pdb #48
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/084_gold_soln_combinatorial_Arthur_corina_OK_m20250_13_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/084_gold_soln_combinatorial_Arthur_corina_OK_m20250_13_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Chain information for
084_gold_soln_combinatorial_Arthur_corina_OK_m20250_13_6wqf_apo_withH.pdb #49
---
Chain | Description
A | No description available
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
229418 atoms, 232015 bonds, 14994 residues, 49 models selected
> select clear
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
229418 atoms, 232015 bonds, 14994 residues, 49 models selected
> select clear
> select protein
229418 atoms, 232015 bonds, 14994 residues, 49 models selected
> select clear
> select backbone
90748 atoms, 90699 bonds, 14994 residues, 49 models selected
> hide sel & #3-8,10,13,15-26,28,30-39,41-49#!1 atoms
> hide sel & #3-8,10,13,15-26,28,30-39,41-49#!1 cartoons
> select clear
> select add #1/A:142@OD1
1 atom, 1 residue, 1 model selected
> select clear
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
229418 atoms, 232015 bonds, 14994 residues, 49 models selected
> hide sel & #3-8,10,13,15-26,28,30-39,41-49#!1 atoms
> select clear
> select ::name="HIS"
5831 atoms, 5880 bonds, 343 residues, 49 models selected
> select subtract #1/A:163@NE2
5830 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:172@NE2
5829 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:172@CE1
5828 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:172@HE1
5827 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:172@ND1
5826 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:163@CD2
5825 atoms, 5880 bonds, 343 residues, 50 models selected
> select subtract #1/A:172@CD2
5824 atoms, 5880 bonds, 343 residues, 50 models selected
> color (#3-8,10,13,15-26,28,30-39,41-49#!1 & sel) cornflower blue
> select clear
> select ::name="CYS"
6468 atoms, 5880 bonds, 588 residues, 49 models selected
> select subtract #1/A:44@O
6467 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:44@CB
6466 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:44@C
6465 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:44@HB1
6464 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:128@CB
6463 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:128@HB2
6462 atoms, 5880 bonds, 588 residues, 50 models selected
> select subtract #1/A:128@CA
6461 atoms, 5880 bonds, 588 residues, 50 models selected
> color (#3-8,10,13,15-26,28,30-39,41-49#!1 & sel) yellow
> select clear
> select add #1/A:64@O
1 atom, 1 residue, 1 model selected
> select add #1/A:64@CB
2 atoms, 1 residue, 2 models selected
> select add #1/A:64@HD1
3 atoms, 1 residue, 2 models selected
> select add #1/A:64@CE1
4 atoms, 1 residue, 2 models selected
> select add #1/A:64@ND1
5 atoms, 1 residue, 2 models selected
> select add #1/A:64@HB1
6 atoms, 1 residue, 2 models selected
> select add #1/A:64@HE1
7 atoms, 1 residue, 2 models selected
> select add #1/A:64@HB2
8 atoms, 1 residue, 2 models selected
> select add #1/A:64@CD2
9 atoms, 1 residue, 2 models selected
> select add #1/A:64@NE2
10 atoms, 1 residue, 2 models selected
> select add #1/A:64@CG
11 atoms, 1 residue, 2 models selected
> select add #1/A:64@HD2
12 atoms, 1 residue, 2 models selected
> select subtract #1/A:64@CD2
11 atoms, 1 residue, 2 models selected
> select subtract #1/A:64@HD2
10 atoms, 1 residue, 2 models selected
> select add #1/A:64@CD2
11 atoms, 1 residue, 2 models selected
> select add #1/A:64@HD2
12 atoms, 1 residue, 2 models selected
> select add #1/A:64@N
13 atoms, 1 residue, 2 models selected
> select add #1/A:64@CA
14 atoms, 1 residue, 2 models selected
> select add #1/A:64@C
15 atoms, 1 residue, 2 models selected
> select add #1/A:64@HA
16 atoms, 1 residue, 2 models selected
> select add #1/A:22@O
17 atoms, 2 residues, 2 models selected
> select add #1/A:22@SG
18 atoms, 2 residues, 2 models selected
> select add #1/A:22@C
19 atoms, 2 residues, 2 models selected
> color (#!1 & sel) dark gray
> select clear
> select #1/A:16@C
1 atom, 1 residue, 1 model selected
> color (#!1 & sel) dark gray
> select clear
> select #1/A:16@CA
1 atom, 1 residue, 1 model selected
> color (#!1 & sel) dark gray
> select clear
> save "C:/Users/arthu/Desktop/Sobreposição derivados fenila e triptofano.jpg"
> width 1341 height 834 supersample 4
> hide #3 models
> hide #4-49 target m
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Chain information for
051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb #50
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/054_gold_soln_combinatorial_Arthur_corina_OK_m59886_42.pdb
> undo
> redo
> hide #2-51 target m
> show #50 models
> show #51 models
> hide #51 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Chain information for
051_gold_soln_combinatorial_Arthur_corina_OK_m60210_42_6wqf_apo_withH.pdb #52
---
Chain | Description
A | No description available
> hide #52 models
> show #52 models
> hide #52 models
> show #52 models
> hide #50 models
> show #50 models
> hide #52 models
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/054_gold_soln_combinatorial_Arthur_corina_OK_m59886_42_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/054_gold_soln_combinatorial_Arthur_corina_OK_m59886_42_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
054_gold_soln_combinatorial_Arthur_corina_OK_m59886_42_6wqf_apo_withH.pdb #53
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/089_gold_soln_combinatorial_Arthur_corina_OK_m59562_49_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/089_gold_soln_combinatorial_Arthur_corina_OK_m59562_49_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Chain information for
089_gold_soln_combinatorial_Arthur_corina_OK_m59562_49_6wqf_apo_withH.pdb #54
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/020_gold_soln_combinatorial_Arthur_corina_OK_m51192_5_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/039_gold_soln_combinatorial_Arthur_corina_OK_m62856_24_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/020_gold_soln_combinatorial_Arthur_corina_OK_m51192_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/039_gold_soln_combinatorial_Arthur_corina_OK_m62856_24_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Chain information for
020_gold_soln_combinatorial_Arthur_corina_OK_m51192_5_6wqf_apo_withH.pdb #55
---
Chain | Description
A | No description available
Chain information for
039_gold_soln_combinatorial_Arthur_corina_OK_m62856_24_6wqf_apo_withH.pdb #56
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/034_gold_soln_combinatorial_Arthur_corina_OK_m60048_11_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/064_gold_soln_combinatorial_Arthur_corina_OK_m60102_29_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/075_gold_soln_combinatorial_Arthur_corina_OK_m51300_21_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/082_gold_soln_combinatorial_Arthur_corina_OK_m51354_43_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/098_gold_soln_combinatorial_Arthur_corina_OK_m59940_10_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/034_gold_soln_combinatorial_Arthur_corina_OK_m60048_11_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/064_gold_soln_combinatorial_Arthur_corina_OK_m60102_29_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/075_gold_soln_combinatorial_Arthur_corina_OK_m51300_21_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/082_gold_soln_combinatorial_Arthur_corina_OK_m51354_43_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/098_gold_soln_combinatorial_Arthur_corina_OK_m59940_10_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
66 messages similar to the above omitted
Chain information for
034_gold_soln_combinatorial_Arthur_corina_OK_m60048_11_6wqf_apo_withH.pdb #57
---
Chain | Description
A | No description available
Chain information for
064_gold_soln_combinatorial_Arthur_corina_OK_m60102_29_6wqf_apo_withH.pdb #58
---
Chain | Description
A | No description available
Chain information for
075_gold_soln_combinatorial_Arthur_corina_OK_m51300_21_6wqf_apo_withH.pdb #59
---
Chain | Description
A | No description available
Chain information for
082_gold_soln_combinatorial_Arthur_corina_OK_m51354_43_6wqf_apo_withH.pdb #60
---
Chain | Description
A | No description available
Chain information for
098_gold_soln_combinatorial_Arthur_corina_OK_m59940_10_6wqf_apo_withH.pdb #61
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/002_gold_soln_combinatorial_Arthur_corina_OK_m52488_50_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/004_gold_soln_combinatorial_Arthur_corina_OK_m55404_47_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/041_gold_soln_combinatorial_Arthur_corina_OK_m60642_13_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/079_gold_soln_combinatorial_Arthur_corina_OK_m52002_48_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/002_gold_soln_combinatorial_Arthur_corina_OK_m52488_50_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/004_gold_soln_combinatorial_Arthur_corina_OK_m55404_47_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/041_gold_soln_combinatorial_Arthur_corina_OK_m60642_13_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
72 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
75 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/079_gold_soln_combinatorial_Arthur_corina_OK_m52002_48_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
79 messages similar to the above omitted
Chain information for
002_gold_soln_combinatorial_Arthur_corina_OK_m52488_50_6wqf_apo_withH.pdb #62
---
Chain | Description
A | No description available
Chain information for
004_gold_soln_combinatorial_Arthur_corina_OK_m55404_47_6wqf_apo_withH.pdb #63
---
Chain | Description
A | No description available
Chain information for
019_gold_soln_combinatorial_Arthur_corina_OK_m61236_22_6wqf_apo_withH.pdb #64
---
Chain | Description
A | No description available
Chain information for
041_gold_soln_combinatorial_Arthur_corina_OK_m60642_13_6wqf_apo_withH.pdb #65
---
Chain | Description
A | No description available
Chain information for
044_gold_soln_combinatorial_Arthur_corina_OK_m60696_18_6wqf_apo_withH.pdb #66
---
Chain | Description
A | No description available
Chain information for
079_gold_soln_combinatorial_Arthur_corina_OK_m52002_48_6wqf_apo_withH.pdb #67
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/012_gold_soln_combinatorial_Arthur_corina_OK_m59076_11_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/018_gold_soln_combinatorial_Arthur_corina_OK_m59022_1_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/035_gold_soln_combinatorial_Arthur_corina_OK_m60804_33_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/053_gold_soln_combinatorial_Arthur_corina_OK_m61992_44_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/012_gold_soln_combinatorial_Arthur_corina_OK_m59076_11_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
74 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/018_gold_soln_combinatorial_Arthur_corina_OK_m59022_1_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
71 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/035_gold_soln_combinatorial_Arthur_corina_OK_m60804_33_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/053_gold_soln_combinatorial_Arthur_corina_OK_m61992_44_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
77 messages similar to the above omitted
Chain information for
012_gold_soln_combinatorial_Arthur_corina_OK_m59076_11_6wqf_apo_withH.pdb #68
---
Chain | Description
A | No description available
Chain information for
018_gold_soln_combinatorial_Arthur_corina_OK_m59022_1_6wqf_apo_withH.pdb #69
---
Chain | Description
A | No description available
Chain information for
035_gold_soln_combinatorial_Arthur_corina_OK_m60804_33_6wqf_apo_withH.pdb #70
---
Chain | Description
A | No description available
Chain information for
053_gold_soln_combinatorial_Arthur_corina_OK_m61992_44_6wqf_apo_withH.pdb #71
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/042_gold_soln_combinatorial_Arthur_corina_OK_m49950_12_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/095_gold_soln_combinatorial_Arthur_corina_OK_m58536_8_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/096_gold_soln_combinatorial_Arthur_corina_OK_m52056_18_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/042_gold_soln_combinatorial_Arthur_corina_OK_m49950_12_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
76 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/095_gold_soln_combinatorial_Arthur_corina_OK_m58536_8_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/096_gold_soln_combinatorial_Arthur_corina_OK_m52056_18_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Chain information for
042_gold_soln_combinatorial_Arthur_corina_OK_m49950_12_6wqf_apo_withH.pdb #72
---
Chain | Description
A | No description available
Chain information for
095_gold_soln_combinatorial_Arthur_corina_OK_m58536_8_6wqf_apo_withH.pdb #73
---
Chain | Description
A | No description available
Chain information for
096_gold_soln_combinatorial_Arthur_corina_OK_m52056_18_6wqf_apo_withH.pdb #74
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/025_gold_soln_combinatorial_Arthur_corina_OK_m60966_17_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/031_gold_soln_combinatorial_Arthur_corina_OK_m60912_49_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/032_gold_soln_combinatorial_Arthur_corina_OK_m60858_28_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/040_gold_soln_combinatorial_Arthur_corina_OK_m52218_22_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/049_gold_soln_combinatorial_Arthur_corina_OK_m59130_40_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/052_gold_soln_combinatorial_Arthur_corina_OK_m27864_24_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/055_gold_soln_combinatorial_Arthur_corina_OK_m59724_13_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/061_gold_soln_combinatorial_Arthur_corina_OK_m52110_7_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/062_gold_soln_combinatorial_Arthur_corina_OK_m58590_30_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/066_gold_soln_combinatorial_Arthur_corina_OK_m36558_25_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/074_gold_soln_combinatorial_Arthur_corina_OK_m36342_2_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/080_gold_soln_combinatorial_Arthur_corina_OK_m37314_5_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/087_gold_soln_combinatorial_Arthur_corina_OK_m45360_11_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/091_gold_soln_combinatorial_Arthur_corina_OK_m59832_31_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/025_gold_soln_combinatorial_Arthur_corina_OK_m60966_17_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/031_gold_soln_combinatorial_Arthur_corina_OK_m60912_49_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/032_gold_soln_combinatorial_Arthur_corina_OK_m60858_28_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/040_gold_soln_combinatorial_Arthur_corina_OK_m52218_22_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/049_gold_soln_combinatorial_Arthur_corina_OK_m59130_40_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
77 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/052_gold_soln_combinatorial_Arthur_corina_OK_m27864_24_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/055_gold_soln_combinatorial_Arthur_corina_OK_m59724_13_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/061_gold_soln_combinatorial_Arthur_corina_OK_m52110_7_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/062_gold_soln_combinatorial_Arthur_corina_OK_m58590_30_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
70 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/066_gold_soln_combinatorial_Arthur_corina_OK_m36558_25_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
64 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/074_gold_soln_combinatorial_Arthur_corina_OK_m36342_2_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
63 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/080_gold_soln_combinatorial_Arthur_corina_OK_m37314_5_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
70 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/087_gold_soln_combinatorial_Arthur_corina_OK_m45360_11_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
61 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/091_gold_soln_combinatorial_Arthur_corina_OK_m59832_31_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
69 messages similar to the above omitted
Chain information for
025_gold_soln_combinatorial_Arthur_corina_OK_m60966_17_6wqf_apo_withH.pdb #75
---
Chain | Description
A | No description available
Chain information for
031_gold_soln_combinatorial_Arthur_corina_OK_m60912_49_6wqf_apo_withH.pdb #76
---
Chain | Description
A | No description available
Chain information for
032_gold_soln_combinatorial_Arthur_corina_OK_m60858_28_6wqf_apo_withH.pdb #77
---
Chain | Description
A | No description available
Chain information for
040_gold_soln_combinatorial_Arthur_corina_OK_m52218_22_6wqf_apo_withH.pdb #78
---
Chain | Description
A | No description available
Chain information for
049_gold_soln_combinatorial_Arthur_corina_OK_m59130_40_6wqf_apo_withH.pdb #79
---
Chain | Description
A | No description available
Chain information for
052_gold_soln_combinatorial_Arthur_corina_OK_m27864_24_6wqf_apo_withH.pdb #80
---
Chain | Description
A | No description available
Chain information for
055_gold_soln_combinatorial_Arthur_corina_OK_m59724_13_6wqf_apo_withH.pdb #81
---
Chain | Description
A | No description available
Chain information for
061_gold_soln_combinatorial_Arthur_corina_OK_m52110_7_6wqf_apo_withH.pdb #82
---
Chain | Description
A | No description available
Chain information for
062_gold_soln_combinatorial_Arthur_corina_OK_m58590_30_6wqf_apo_withH.pdb #83
---
Chain | Description
A | No description available
Chain information for
066_gold_soln_combinatorial_Arthur_corina_OK_m36558_25_6wqf_apo_withH.pdb #84
---
Chain | Description
A | No description available
Chain information for
074_gold_soln_combinatorial_Arthur_corina_OK_m36342_2_6wqf_apo_withH.pdb #85
---
Chain | Description
A | No description available
Chain information for
080_gold_soln_combinatorial_Arthur_corina_OK_m37314_5_6wqf_apo_withH.pdb #86
---
Chain | Description
A | No description available
Chain information for
087_gold_soln_combinatorial_Arthur_corina_OK_m45360_11_6wqf_apo_withH.pdb #87
---
Chain | Description
A | No description available
Chain information for
091_gold_soln_combinatorial_Arthur_corina_OK_m59832_31_6wqf_apo_withH.pdb #88
---
Chain | Description
A | No description available
> open
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/048_gold_soln_combinatorial_Arthur_corina_OK_m37530_47_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/050_gold_soln_combinatorial_Arthur_corina_OK_m37584_31_6wqf_apo_withH.pdb
> C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/070_gold_soln_combinatorial_Arthur_corina_OK_m36396_42_6wqf_apo_withH.pdb
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/048_gold_soln_combinatorial_Arthur_corina_OK_m37530_47_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/050_gold_soln_combinatorial_Arthur_corina_OK_m37584_31_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
65 messages similar to the above omitted
Summary of feedback from opening
C:/Users/arthu/Desktop/result_top100_Arthur_combinatorial_V2/070_gold_soln_combinatorial_Arthur_corina_OK_m36396_42_6wqf_apo_withH.pdb
---
warnings | Duplicate atom serial number found: 1
Duplicate atom serial number found: 2
Duplicate atom serial number found: 3
Duplicate atom serial number found: 4
Duplicate atom serial number found: 5
67 messages similar to the above omitted
Chain information for
048_gold_soln_combinatorial_Arthur_corina_OK_m37530_47_6wqf_apo_withH.pdb #89
---
Chain | Description
A | No description available
Chain information for
050_gold_soln_combinatorial_Arthur_corina_OK_m37584_31_6wqf_apo_withH.pdb #90
---
Chain | Description
A | No description available
Chain information for
070_gold_soln_combinatorial_Arthur_corina_OK_m36396_42_6wqf_apo_withH.pdb #91
---
Chain | Description
A | No description available
> hide #50,53-91#!1 cartoons
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
421380 atoms, 426150 bonds, 27540 residues, 90 models selected
> hide sel & #50,53-91#!1 atoms
> select clear
> save "C:/Users/arthu/Desktop/Sobreposição derivados nitrofenilafenila e
> triptamina.jpg" width 1343 height 834 supersample 4
> hide #50-91 target m
> undo
> hide #84 models
> hide #80 models
> hide #85 models
> hide #87 models
> hide #86 models
> hide #91 models
> hide #90 models
> hide #89 models
> save "C:/Users/arthu/Desktop/Sobreposição derivados nitrofenilafenila e
> triptamina CORRETO.jpg" width 1343 height 834 supersample 4
> show #91 models
> show #90 models
> show #89 models
> hide #88 models
> show #87 models
> show #86 models
> show #85 models
> show #84 models
> hide #83 models
> hide #82 models
> hide #81 models
> show #80 models
> hide #79 models
> hide #78 models
> hide #77 models
> hide #76 models
> hide #75 models
> hide #74 models
> hide #73 models
> hide #72 models
> hide #71 models
> hide #70 models
> hide #69 models
> hide #68 models
> hide #67 models
> hide #53-66 target m
> hide #50 models
> save "C:/Users/arthu/Desktop/Sobreposição derivados clorofenilafenila e
> triptamina.jpg" width 1343 height 834 supersample 4
> save "C:/Users/arthu/Desktop/Análises dos top 100 compostos e as cavidades
> para as quais os fragmentos estão orientados.cxs"
——— End of log from Thu Nov 21 16:58:56 2024 ———
opened ChimeraX session
> close session
> open C:/Users/arthu/Downloads/1jma.pdb
1jma.pdb title:
Crystal structure of the herpes simplex virus glycoprotein D bound to the
cellular receptor hvea/hvem [more info...]
Chain information for 1jma.pdb #1
---
Chain | Description | UniProt
A | glycoprotein D | VGLD_HSV1P
B | herpesvirus entry mediator | TR14_HUMAN
Non-standard residues in 1jma.pdb #1
---
NAG — 2-acetamido-2-deoxy-β-D-glucopyranose (N-acetyl-β-D-glucosamine;
2-acetamido-2-deoxy-β-D-glucose; 2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose; N-acetyl-D-glucosamine)
SO4 — sulfate ion
> select /B
743 atoms, 759 bonds, 1 pseudobond, 106 residues, 2 models selected
> delete atoms (#!1 & sel)
> delete bonds (#!1 & sel)
> open C:/Users/arthu/Downloads/rcsb_pdb_1JMA.fasta
Sequence '1JMA_2|Chain B[auth A]|GLYCOPROTEIN D|Homo sapiens (9606)' differs
in length from preceding sequences, and it is therefore impossible to open
these sequences as an alignment. If you want to open the sequences
individually, specify 'false' as the value of the 'alignment' keyword in the
'open' command.
> open "C:/Users/arthu/Downloads/rcsb_pdb_1JMA (1).fasta"
Sequence '1JMA_2|Chain B[auth B]|HERPESVIRUS ENTRY MEDIATOR|Human herpesvirus
1 (10298)' differs in length from preceding sequences, and it is therefore
impossible to open these sequences as an alignment. If you want to open the
sequences individually, specify 'false' as the value of the 'alignment'
keyword in the 'open' command.
> open "C:/Users/arthu/Downloads/rcsb_pdb_1JMA (1).fasta"
Sequence '1JMA_2|Chain B[auth B]|HERPESVIRUS ENTRY MEDIATOR|Human herpesvirus
1 (10298)' differs in length from preceding sequences, and it is therefore
impossible to open these sequences as an alignment. If you want to open the
sequences individually, specify 'false' as the value of the 'alignment'
keyword in the 'open' command.
> ui tool show "Build Structure"
>
> KYALADASLKMADPNRFRGKDLPVLDQLTDPPGVRRVYHIQAGLPDPFQPPSLPITVYYAVLERACRSVLLNAPSEAPQIVRGASEDVRKQPYNLTIAWFRMGGNCAIPITVMEYTECSYNKSLGACPIRTQPRWNYYDSFSAVSEDNLGFLMHAPAFETAGTYLRLVKINDWTEITQFILEHRAKGSCKYALPLRIPPSACLSPQAYQQGVTVDSIGMLPRFIPENQRTVAVYSLKIAGWHGPKAPYTSTLLPPELSETPNATQPELAPEDPEDSALLEDPVGTHHHHH
Unknown command:
KYALADASLKMADPNRFRGKDLPVLDQLTDPPGVRRVYHIQAGLPDPFQPPSLPITVYYAVLERACRSVLLNAPSEAPQIVRGASEDVRKQPYNLTIAWFRMGGNCAIPITVMEYTECSYNKSLGACPIRTQPRWNYYDSFSAVSEDNLGFLMHAPAFETAGTYLRLVKINDWTEITQFILEHRAKGSCKYALPLRIPPSACLSPQAYQQGVTVDSIGMLPRFIPENQRTVAVYSLKIAGWHGPKAPYTSTLLPPELSETPNATQPELAPEDPEDSALLEDPVGTHHHHH
> open C:/Users/arthu/Downloads/rcsb_pdb_1JMA.fasta
Summary of feedback from opening C:/Users/arthu/Downloads/rcsb_pdb_1JMA.fasta
---
notes | Alignment identifier is rcsb_pdb_1JMA.fasta
Associated 1jma.pdb chain A to 1JMA_2|Chain B[auth A]|GLYCOPROTEIN D|Homo
sapiens (9606) with 0 mismatches
Opened 1 sequences from rcsb_pdb_1JMA.fasta
> open C:/Users/arthu/Downloads/3u82.pdb
3u82.pdb title:
Binding of herpes simplex virus glycoprotein D to nectin-1 exploits host cell
adhesion [more info...]
Chain information for 3u82.pdb #2
---
Chain | Description | UniProt
A | GD | GD_HHV11
B | poliovirus receptor-related protein 1 | PVRL1_HUMAN
Associated 3u82.pdb chain A to 1JMA_2|Chain B[auth A]|GLYCOPROTEIN D|Homo
sapiens (9606) with 0 mismatches
> select #2/A
1814 atoms, 1871 bonds, 231 residues, 1 model selected
> show sel cartoons
> ui tool show Matchmaker
> matchmaker #2 to #1
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 1jma.pdb, chain A (#1) with 3u82.pdb, chain A (#2), sequence
alignment score = 1196
RMSD between 225 pruned atom pairs is 0.513 angstroms; (across all 231 pairs:
0.694)
> select #2/B
2350 atoms, 2405 bonds, 300 residues, 1 model selected
> hide sel cartoons
> hide sel atoms
[Repeated 1 time(s)]
> select #2/A
1814 atoms, 1871 bonds, 231 residues, 1 model selected
> hide sel atoms
> select ::name="HOH"::name="NAG"::name="SO4"
88 atoms, 41 bonds, 50 residues, 1 model selected
> hide sel atoms
[Repeated 1 time(s)]
> select
> ::name="ALA"::name="ARG"::name="ASN"::name="ASP"::name="CYS"::name="GLN"::name="GLU"::name="GLY"::name="HIS"::name="ILE"::name="LEU"::name="LYS"::name="MET"::name="PHE"::name="PRO"::name="SER"::name="THR"::name="TRP"::name="TYR"::name="VAL"
6200 atoms, 6374 bonds, 790 residues, 2 models selected
> hide sel atoms
> select clear
> select #2/A:23
7 atoms, 7 bonds, 1 residue, 1 model selected
> select #1/A:1-22,254-259
219 atoms, 222 bonds, 28 residues, 1 model selected
> select #2/B
2350 atoms, 2405 bonds, 300 residues, 1 model selected
> show sel cartoons
> select clear
> select #1/A:2-3
17 atoms, 17 bonds, 2 residues, 1 model selected
> select #1/A:2-3
17 atoms, 17 bonds, 2 residues, 1 model selected
> select #1/A:1-22,254-259
219 atoms, 222 bonds, 28 residues, 1 model selected
> select clear
> ui tool show "Model Loops"
> modeller refine rcsb_pdb_1JMA.fasta:1:all-missing numModels 3 fast false
> adjacentFlexible 1 protocol DOPE tempPath
> C:/Users/arthu/Desktop/Docking_Herpes
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\http.py", line 67, in open
return self.u2open(u2request)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\http.py", line 132, in u2open
return url.open(u2request, timeout=tm)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 523, in
open
response = meth(req, response)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 632, in
http_response
response = self.parent.error(
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 555, in
error
result = self._call_chain(*args)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 494, in
_call_chain
result = func(*args)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 747, in
http_error_302
return self.parent.open(new, timeout=req.timeout)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 523, in
open
response = meth(req, response)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 632, in
http_response
response = self.parent.error(
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 561, in
error
return self._call_chain(*args)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 494, in
_call_chain
result = func(*args)
File "C:\Program Files\ChimeraX 1.3\bin\lib\urllib\request.py", line 641, in
http_error_default
raise HTTPError(req.full_url, code, msg, hdrs, fp)
urllib.error.HTTPError: HTTP Error 404: Not Found
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\core\tasks.py", line 196, in _run_thread
self.run(*args, **kw)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\core\tasks.py", line 284, in run
self.launch(*args, **kw)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\webservices\opal_job.py", line 121, in launch
self._suds = Client(self.service_url + "?wsdl")
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\suds\client.py",
line 115, in __init__
self.wsdl = reader.open(url)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\suds\reader.py",
line 150, in open
d = self.fn(url, self.options)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\suds\wsdl.py", line
136, in __init__
d = reader.open(url)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\suds\reader.py",
line 74, in open
d = self.download(url)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\suds\reader.py",
line 92, in download
fp = self.options.transport.open(Request(url))
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\https.py", line 62, in open
return HttpTransport.open(self, request)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\http.py", line 69, in open
raise TransportError(str(e), e.code, e.fp)
suds.transport.TransportError: HTTP Error 404: Not Found
[Repeated 1 time(s)]Exception in thread 1:
suds.transport.TransportError: HTTP Error 404: Not Found
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\http.py", line 69, in open
raise TransportError(str(e), e.code, e.fp)
See log for complete Python traceback.
Exception in thread 2:
suds.transport.TransportError: HTTP Error 404: Not Found
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\suds\transport\http.py", line 69, in open
raise TransportError(str(e), e.code, e.fp)
See log for complete Python traceback.
Modeller job ID None finished
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\chimerax\ui\gui.py",
line 676, in customEvent
func(*args, **kw)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\modeller\common.py", line 488, in on_finish
err = self.get_file("stderr.txt")
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\webservices\opal_job.py", line 258, in get_file
url = self._status_url + '/' + filename
TypeError: unsupported operand type(s) for +: 'NoneType' and 'str'
TypeError: unsupported operand type(s) for +: 'NoneType' and 'str'
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\webservices\opal_job.py", line 258, in get_file
url = self._status_url + '/' + filename
See log for complete Python traceback.
Modeller job ID None finished
Traceback (most recent call last):
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\chimerax\ui\gui.py",
line 676, in customEvent
func(*args, **kw)
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\modeller\common.py", line 488, in on_finish
err = self.get_file("stderr.txt")
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\webservices\opal_job.py", line 258, in get_file
url = self._status_url + '/' + filename
TypeError: unsupported operand type(s) for +: 'NoneType' and 'str'
TypeError: unsupported operand type(s) for +: 'NoneType' and 'str'
File "C:\Program Files\ChimeraX 1.3\bin\lib\site-
packages\chimerax\webservices\opal_job.py", line 258, in get_file
url = self._status_url + '/' + filename
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 565.90
OpenGL renderer: NVIDIA GeForce GTX 1050/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Manufacturer: LENOVO
Model: 81TR
OS: Microsoft Windows 10 Home Single Language (Build 19045)
Memory: 17,044,721,664
MaxProcessMemory: 137,438,953,344
CPU: 8 Intel(R) Core(TM) i5-9300H CPU @ 2.40GHz
OSLanguage: pt-BR
Locale: ('pt_BR', 'cp1252')
PyQt5 5.15.2, Qt 5.15.2
Installed Packages:
alabaster: 0.7.12
appdirs: 1.4.4
Babel: 2.9.1
backcall: 0.2.0
blockdiag: 2.0.1
certifi: 2021.10.8
cftime: 1.5.1.1
charset-normalizer: 2.0.9
ChimeraX-AddCharge: 1.2.2
ChimeraX-AddH: 2.1.11
ChimeraX-AlignmentAlgorithms: 2.0
ChimeraX-AlignmentHdrs: 3.2
ChimeraX-AlignmentMatrices: 2.0
ChimeraX-Alignments: 2.2.3
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.0.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.0
ChimeraX-Atomic: 1.31
ChimeraX-AtomicLibrary: 4.2
ChimeraX-AtomSearch: 2.0
ChimeraX-AtomSearchLibrary: 1.0
ChimeraX-AxesPlanes: 2.0
ChimeraX-BasicActions: 1.1
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.0
ChimeraX-BondRot: 2.0
ChimeraX-BugReporter: 1.0
ChimeraX-BuildStructure: 2.6.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.1
ChimeraX-ButtonPanel: 1.0
ChimeraX-CageBuilder: 1.0
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.2
ChimeraX-ChemGroup: 2.0
ChimeraX-Clashes: 2.2.2
ChimeraX-ColorActions: 1.0
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5
ChimeraX-CommandLine: 1.1.5
ChimeraX-ConnectStructure: 2.0
ChimeraX-Contacts: 1.0
ChimeraX-Core: 1.3
ChimeraX-CoreFormats: 1.1
ChimeraX-coulombic: 1.3.2
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0
ChimeraX-DataFormats: 1.2.2
ChimeraX-Dicom: 1.0
ChimeraX-DistMonitor: 1.1.5
ChimeraX-DistUI: 1.0
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ExperimentalCommands: 1.0
ChimeraX-FileHistory: 1.0
ChimeraX-FunctionKey: 1.0
ChimeraX-Geometry: 1.1
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.1
ChimeraX-Hbonds: 2.1.2
ChimeraX-Help: 1.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ItemsInspection: 1.0
ChimeraX-Label: 1.1
ChimeraX-ListInfo: 1.1.1
ChimeraX-Log: 1.1.4
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.8.1
ChimeraX-Map: 1.1
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0
ChimeraX-MapFilter: 2.0
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1
ChimeraX-Markers: 1.0
ChimeraX-Mask: 1.0
ChimeraX-MatchMaker: 2.0.4
ChimeraX-MDcrds: 2.6
ChimeraX-MedicalToolbar: 1.0.1
ChimeraX-Meeting: 1.0
ChimeraX-MLP: 1.1
ChimeraX-mmCIF: 2.4
ChimeraX-MMTF: 2.1
ChimeraX-Modeller: 1.2.6
ChimeraX-ModelPanel: 1.2.1
ChimeraX-ModelSeries: 1.0
ChimeraX-Mol2: 2.0
ChimeraX-Morph: 1.0
ChimeraX-MouseModes: 1.1
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nucleotides: 2.0.2
ChimeraX-OpenCommand: 1.7
ChimeraX-PDB: 2.6.5
ChimeraX-PDBBio: 1.0
ChimeraX-PDBLibrary: 1.0.2
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.0.1
ChimeraX-PubChem: 2.1
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1
ChimeraX-RemoteControl: 1.0
ChimeraX-ResidueFit: 1.0
ChimeraX-RestServer: 1.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 2.0.1
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.4.6
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0
ChimeraX-Shortcuts: 1.1
ChimeraX-ShowAttr: 1.0
ChimeraX-ShowSequences: 1.0
ChimeraX-SideView: 1.0
ChimeraX-Smiles: 2.1
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.6.1
ChimeraX-STL: 1.0
ChimeraX-Storm: 1.0
ChimeraX-Struts: 1.0
ChimeraX-Surface: 1.0
ChimeraX-SwapAA: 2.0
ChimeraX-SwapRes: 2.1
ChimeraX-TapeMeasure: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1
ChimeraX-ToolshedUtils: 1.2
ChimeraX-Tug: 1.0
ChimeraX-UI: 1.13.7
ChimeraX-uniprot: 2.2
ChimeraX-UnitCell: 1.0
ChimeraX-ViewDockX: 1.0.1
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0
ChimeraX-WebServices: 1.0
ChimeraX-Zone: 1.0
colorama: 0.4.4
comtypes: 1.1.10
cxservices: 1.1
cycler: 0.11.0
Cython: 0.29.24
decorator: 5.1.0
docutils: 0.17.1
filelock: 3.0.12
funcparserlib: 0.3.6
grako: 3.16.5
h5py: 3.6.0
html2text: 2020.1.16
idna: 3.3
ihm: 0.21
imagecodecs: 2021.4.28
imagesize: 1.3.0
ipykernel: 5.5.5
ipython: 7.23.1
ipython-genutils: 0.2.0
jedi: 0.18.0
Jinja2: 3.0.1
jupyter-client: 6.1.12
jupyter-core: 4.9.1
kiwisolver: 1.3.2
lxml: 4.6.3
lz4: 3.1.3
MarkupSafe: 2.0.1
matplotlib: 3.4.3
matplotlib-inline: 0.1.3
msgpack: 1.0.2
netCDF4: 1.5.7
networkx: 2.6.3
numexpr: 2.8.0
numpy: 1.21.2
openvr: 1.16.801
packaging: 21.3
ParmEd: 3.2.0
parso: 0.8.3
pickleshare: 0.7.5
Pillow: 8.3.2
pip: 21.2.4
pkginfo: 1.7.1
prompt-toolkit: 3.0.23
psutil: 5.8.0
pycollada: 0.7.1
pydicom: 2.1.2
Pygments: 2.10.0
PyOpenGL: 3.1.5
PyOpenGL-accelerate: 3.1.5
pyparsing: 3.0.6
PyQt5-commercial: 5.15.2
PyQt5-sip: 12.8.1
PyQtWebEngine-commercial: 5.15.2
python-dateutil: 2.8.2
pytz: 2021.3
pywin32: 228
pyzmq: 22.3.0
qtconsole: 5.1.1
QtPy: 1.11.3
RandomWords: 0.3.0
requests: 2.26.0
scipy: 1.7.1
setuptools: 57.5.0
sfftk-rw: 0.7.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
Sphinx: 4.2.0
sphinx-autodoc-typehints: 1.12.0
sphinxcontrib-applehelp: 1.0.2
sphinxcontrib-blockdiag: 2.0.0
sphinxcontrib-devhelp: 1.0.2
sphinxcontrib-htmlhelp: 2.0.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
suds-jurko: 0.6
tables: 3.6.1
tifffile: 2021.4.8
tinyarray: 1.2.3
tornado: 6.1
traitlets: 5.1.1
urllib3: 1.26.7
wcwidth: 0.2.5
webcolors: 1.11.1
wheel: 0.37.0
wheel-filename: 1.3.0
WMI: 1.5.1
Change History (2)
comment:1 by , 7 months ago
| Component: | Unassigned → Web Services |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → accepted |
| Summary: | ChimeraX bug report submission → Using defunct Opal web services |
comment:2 by , 7 months ago
| Resolution: | → not a bug |
|---|---|
| Status: | accepted → closed |
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