Opened 4 years ago

Last modified 3 years ago

#6683 feedback defect

No error

Reported by: kunkungking@… Owned by: Eric Pettersen
Priority: normal Milestone:
Component: Core Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description (last modified by Eric Pettersen)

The following bug report has been submitted:
Platform:        Windows-10-10.0.19041
ChimeraX Version: 1.2.5 (2021-05-24 04:13:57 UTC)
Description
(Describe the actions that caused this problem to occur here)

Log:
UCSF ChimeraX version: 1.2.5 (2021-05-24)  
© 2016-2021 Regents of the University of California. All rights reserved.  

> open
> E:/Project_MCR/mcr-1/Autodock_docking/new_Result/new_mcr-1_hid/volume_mcr-1_hid_ST3c_ST3e_ST3f_ST3b_ST4g.cxs

Log from Fri Apr 22 00:38:43 2022UCSF ChimeraX version: 1.2.5 (2021-05-24)  
© 2016-2021 Regents of the University of California. All rights reserved.  

> open E:\Project_MCR\data\MS_mcr-1_mcr-3\Result\Volume_depht\mcr-1-3.cxs
> format session

Log from Thu Apr 21 17:07:05 2022UCSF ChimeraX version: 1.2.5 (2021-05-24)  
© 2016-2021 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open
> E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-1_hid_cluster/mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb

Summary of feedback from opening
E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-1_hid_cluster/mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb  
---  
warning | Ignored bad PDB record found on line 5812  
END  
  
Chain information for
mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb #1  
---  
Chain | Description  
? | No description available  
  

> open
> E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-1_hip_cluster/mcr-1_hip_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb

Chain information for
mcr-1_hip_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb #2  
---  
Chain | Description  
? | No description available  
  

> open
> E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-3_hid_cluster/mcr-3_hid_123rep_60snap_cluster_TopN_pockets_combine_test.pdb

Chain information for
mcr-3_hid_123rep_60snap_cluster_TopN_pockets_combine_test.pdb #3  
---  
Chain | Description  
? | No description available  
  

> open
> E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-3_hip_cluster/mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb

Chain information for
mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb #4  
---  
Chain | Description  
? | No description available  
  

> matchmaker #2 #3 #4 to #1.1

No 'to' model specified  

> matchmaker #2 #3 #4 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 mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb,
chain (blank) (#1) with
mcr-1_hip_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb, chain (blank)
(#2), sequence alignment score = 1576.8  
RMSD between 309 pruned atom pairs is 0.783 angstroms; (across all 323 pairs:
0.993)  
  
Matchmaker mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb,
chain (blank) (#1) with
mcr-3_hid_123rep_60snap_cluster_TopN_pockets_combine_test.pdb, chain (blank)
(#3), sequence alignment score = 750.7  
RMSD between 206 pruned atom pairs is 1.103 angstroms; (across all 307 pairs:
3.267)  
  
Matchmaker mcr-1_hid_123rep_60snapt_cluster_TopN_pockets_combine_test.pdb,
chain (blank) (#1) with
mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb, chain (blank)
(#4), sequence alignment score = 739.3  
RMSD between 205 pruned atom pairs is 1.132 angstroms; (across all 307 pairs:
2.899)  
  

> select protein

20120 atoms, 20350 bonds, 1308 residues, 4 models selected  

> show sel surfaces

> select #1.1

4955 atoms, 323 residues, 1 model selected  

> hide #!2 models

> hide #!3 models

> hide #!4 models

> show sel surfaces

> show sel surfaces

> select #1/C

96 atoms, 96 residues, 1 model selected  

> show sel surfaces

> hide #!1 models

> show #!1 models

> hide #!1 models

> show #!2 models

> hide #2.1 models

> select #2/A

128 atoms, 128 residues, 1 model selected  

> show sel surfaces

> show #2.1 models

> show #!3 models

> hide #!2 models

> hide #1.1 models

> hide #1.2 models

> hide #2.1 models

> hide #2.2 models

> select #3/A

179 atoms, 179 residues, 1 model selected  

> select #3/A #3/D

261 atoms, 261 residues, 1 model selected  

> show sel surfaces

> select clear

> show #!4 models

> hide #!3 models

> select #4/A

249 atoms, 249 residues, 1 model selected  

> show sel surfaces

> show #!3 models

> hide #!4 models

> show #!2 models

> hide #!3 models

> show #!2 surfaces

> save E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/Volume_depht/mcr-1-3.cxs

——— End of log from Thu Apr 21 17:07:05 2022 ———

opened ChimeraX session  

> open
> E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\\*ST3c.pdb

Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d10_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d11_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d12_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d13_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d14_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d15_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d16_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d17_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d18_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d19_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d1_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d20_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d2_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d3_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d4_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d5_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d6_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d7_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d8_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\1\mcr-1_B1hid\Bfact_d9_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3117  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Chain information for Bfact_d10_ST3c.pdb #5  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d11_ST3c.pdb #6  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d12_ST3c.pdb #7  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d13_ST3c.pdb #8  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d14_ST3c.pdb #9  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d15_ST3c.pdb #10  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d16_ST3c.pdb #11  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d17_ST3c.pdb #12  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d18_ST3c.pdb #13  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d19_ST3c.pdb #14  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d1_ST3c.pdb #15  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d20_ST3c.pdb #16  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d2_ST3c.pdb #17  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d3_ST3c.pdb #18  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d4_ST3c.pdb #19  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d5_ST3c.pdb #20  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d6_ST3c.pdb #21  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d7_ST3c.pdb #22  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d8_ST3c.pdb #23  
---  
Chain | Description  
? | No description available  
  
Chain information for Bfact_d9_ST3c.pdb #24  
---  
Chain | Description  
? | No description available  
  

> open
> E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\\*ST3c.pdb

Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d10_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d11_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d12_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d13_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d14_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d15_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d16_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d17_ST3c.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  
22 messages similar to the above omitted  
Ignored bad PDB record found on line 3116  
TER 28 UNK A 1 0 0.000 0.000 0.000 0.00 0.00  
  
Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d18_ST3c.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  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d19_ST3c.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  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d1_ST3c.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
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Duplicate atom serial number found: 5  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d20_ST3c.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  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d2_ST3c.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  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d3_ST3c.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
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Duplicate atom serial number found: 5  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d4_ST3c.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  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d5_ST3c.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
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Duplicate atom serial number found: 5  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d6_ST3c.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
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Duplicate atom serial number found: 5  
22 messages similar to the above omitted  
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E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d7_ST3c.pdb  
---  
warnings | Duplicate atom serial number found: 1  
Duplicate atom serial number found: 2  
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Duplicate atom serial number found: 5  
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Summary of feedback from opening
E:\Project_MCR\mcr-1\Autodock_docking\new_Result\new_mcr-1_hid\2\mcr-1_B2hid\Bfact_d8_ST3c.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  
22 messages similar to the above omitted  
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[deleted to fit within ticket limits]
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST3f.pdb, chain (blank) (#1054), sequence
alignment score = 1619.2  
RMSD between 294 pruned atom pairs is 0.980 angstroms; (across all 331 pairs:
1.528)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST3f.pdb, chain (blank) (#1055), sequence
alignment score = 1668.4  
RMSD between 271 pruned atom pairs is 0.974 angstroms; (across all 331 pairs:
1.890)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST3f.pdb, chain (blank) (#1056), sequence
alignment score = 1609.6  
RMSD between 287 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.531)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST3f.pdb, chain (blank) (#1057), sequence
alignment score = 1649.2  
RMSD between 286 pruned atom pairs is 0.924 angstroms; (across all 331 pairs:
1.667)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST3f.pdb, chain (blank) (#1058), sequence
alignment score = 1664.8  
RMSD between 278 pruned atom pairs is 0.988 angstroms; (across all 331 pairs:
1.625)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST3f.pdb, chain (blank) (#1059), sequence
alignment score = 1609.6  
RMSD between 282 pruned atom pairs is 0.901 angstroms; (across all 331 pairs:
1.665)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST3f.pdb, chain (blank) (#1060), sequence
alignment score = 1625.2  
RMSD between 290 pruned atom pairs is 0.914 angstroms; (across all 331 pairs:
1.651)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST3f.pdb, chain (blank) (#1061), sequence
alignment score = 1700.2  
RMSD between 288 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.486)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST3f.pdb, chain (blank) (#1062), sequence
alignment score = 1619.2  
RMSD between 283 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.547)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST3f.pdb, chain (blank) (#1063), sequence
alignment score = 1619.2  
RMSD between 293 pruned atom pairs is 0.923 angstroms; (across all 331 pairs:
1.452)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST3f.pdb, chain (blank) (#1064), sequence
alignment score = 1601.2  
RMSD between 279 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.652)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST3f.pdb, chain (blank) (#1065), sequence
alignment score = 1676.8  
RMSD between 325 pruned atom pairs is 0.718 angstroms; (across all 331 pairs:
0.832)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST3f.pdb, chain (blank) (#1066), sequence
alignment score = 1602.4  
RMSD between 323 pruned atom pairs is 0.760 angstroms; (across all 331 pairs:
0.867)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST3f.pdb, chain (blank) (#1067), sequence
alignment score = 1682.2  
RMSD between 319 pruned atom pairs is 0.784 angstroms; (across all 331 pairs:
0.961)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST3f.pdb, chain (blank) (#1068), sequence
alignment score = 1649.8  
RMSD between 323 pruned atom pairs is 0.762 angstroms; (across all 331 pairs:
0.863)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST3f.pdb, chain (blank) (#1069), sequence
alignment score = 1633  
RMSD between 323 pruned atom pairs is 0.826 angstroms; (across all 331 pairs:
1.059)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST3f.pdb, chain (blank) (#1070), sequence
alignment score = 1742.8  
RMSD between 331 pruned atom pairs is 0.000 angstroms; (across all 331 pairs:
0.000)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST3f.pdb, chain (blank) (#1071), sequence
alignment score = 1651.6  
RMSD between 320 pruned atom pairs is 0.820 angstroms; (across all 331 pairs:
1.275)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST3f.pdb, chain (blank) (#1072), sequence
alignment score = 1589.2  
RMSD between 321 pruned atom pairs is 0.726 angstroms; (across all 331 pairs:
0.911)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST3f.pdb, chain (blank) (#1073), sequence
alignment score = 1666.6  
RMSD between 320 pruned atom pairs is 0.725 angstroms; (across all 331 pairs:
0.925)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST3f.pdb, chain (blank) (#1074), sequence
alignment score = 1639.6  
RMSD between 323 pruned atom pairs is 0.786 angstroms; (across all 331 pairs:
0.870)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST3f.pdb, chain (blank) (#1075), sequence
alignment score = 1672  
RMSD between 307 pruned atom pairs is 1.011 angstroms; (across all 331 pairs:
1.285)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST3f.pdb, chain (blank) (#1076), sequence
alignment score = 1638.4  
RMSD between 318 pruned atom pairs is 0.807 angstroms; (across all 331 pairs:
1.030)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST3f.pdb, chain (blank) (#1077), sequence
alignment score = 1623.4  
RMSD between 310 pruned atom pairs is 0.959 angstroms; (across all 331 pairs:
1.114)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST3f.pdb, chain (blank) (#1078), sequence
alignment score = 1688.8  
RMSD between 316 pruned atom pairs is 0.973 angstroms; (across all 331 pairs:
1.118)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST3f.pdb, chain (blank) (#1079), sequence
alignment score = 1616.8  
RMSD between 309 pruned atom pairs is 0.918 angstroms; (across all 331 pairs:
1.078)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST3f.pdb, chain (blank) (#1080), sequence
alignment score = 1662.4  
RMSD between 311 pruned atom pairs is 0.948 angstroms; (across all 331 pairs:
1.136)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST3f.pdb, chain (blank) (#1081), sequence
alignment score = 1663  
RMSD between 317 pruned atom pairs is 0.860 angstroms; (across all 331 pairs:
1.038)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST3f.pdb, chain (blank) (#1082), sequence
alignment score = 1633.6  
RMSD between 321 pruned atom pairs is 0.875 angstroms; (across all 331 pairs:
0.990)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST3f.pdb, chain (blank) (#1083), sequence
alignment score = 1651.6  
RMSD between 322 pruned atom pairs is 0.814 angstroms; (across all 331 pairs:
0.905)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST3f.pdb, chain (blank) (#1084), sequence
alignment score = 1691.8  
RMSD between 323 pruned atom pairs is 0.752 angstroms; (across all 331 pairs:
0.867)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST3b.pdb, chain (blank) (#1085), sequence
alignment score = 1630.6  
RMSD between 273 pruned atom pairs is 0.821 angstroms; (across all 331 pairs:
1.584)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST3b.pdb, chain (blank) (#1086), sequence
alignment score = 1582.6  
RMSD between 284 pruned atom pairs is 0.876 angstroms; (across all 331 pairs:
1.753)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST3b.pdb, chain (blank) (#1087), sequence
alignment score = 1636  
RMSD between 291 pruned atom pairs is 0.866 angstroms; (across all 331 pairs:
1.786)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST3b.pdb, chain (blank) (#1088), sequence
alignment score = 1622.2  
RMSD between 276 pruned atom pairs is 0.989 angstroms; (across all 331 pairs:
1.783)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST3b.pdb, chain (blank) (#1089), sequence
alignment score = 1626.4  
RMSD between 295 pruned atom pairs is 0.807 angstroms; (across all 331 pairs:
1.450)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST3b.pdb, chain (blank) (#1090), sequence
alignment score = 1658.2  
RMSD between 285 pruned atom pairs is 0.876 angstroms; (across all 331 pairs:
1.630)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST3b.pdb, chain (blank) (#1091), sequence
alignment score = 1652.8  
RMSD between 302 pruned atom pairs is 0.866 angstroms; (across all 331 pairs:
1.430)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST3b.pdb, chain (blank) (#1092), sequence
alignment score = 1630.6  
RMSD between 296 pruned atom pairs is 0.826 angstroms; (across all 331 pairs:
1.607)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST3b.pdb, chain (blank) (#1093), sequence
alignment score = 1637.8  
RMSD between 299 pruned atom pairs is 0.816 angstroms; (across all 331 pairs:
1.496)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST3b.pdb, chain (blank) (#1094), sequence
alignment score = 1601.8  
RMSD between 292 pruned atom pairs is 0.799 angstroms; (across all 331 pairs:
1.624)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST3b.pdb, chain (blank) (#1095), sequence
alignment score = 1609  
RMSD between 291 pruned atom pairs is 0.941 angstroms; (across all 331 pairs:
1.616)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST3b.pdb, chain (blank) (#1096), sequence
alignment score = 1627  
RMSD between 277 pruned atom pairs is 0.941 angstroms; (across all 331 pairs:
1.747)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST3b.pdb, chain (blank) (#1097), sequence
alignment score = 1613.8  
RMSD between 294 pruned atom pairs is 0.929 angstroms; (across all 331 pairs:
1.653)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST3b.pdb, chain (blank) (#1098), sequence
alignment score = 1580.2  
RMSD between 290 pruned atom pairs is 0.906 angstroms; (across all 331 pairs:
1.650)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST3b.pdb, chain (blank) (#1099), sequence
alignment score = 1632.4  
RMSD between 287 pruned atom pairs is 0.937 angstroms; (across all 331 pairs:
1.644)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST3b.pdb, chain (blank) (#1100), sequence
alignment score = 1630.6  
RMSD between 298 pruned atom pairs is 0.795 angstroms; (across all 331 pairs:
1.488)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST3b.pdb, chain (blank) (#1101), sequence
alignment score = 1650.4  
RMSD between 312 pruned atom pairs is 0.883 angstroms; (across all 331 pairs:
1.359)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST3b.pdb, chain (blank) (#1102), sequence
alignment score = 1645.6  
RMSD between 282 pruned atom pairs is 0.893 angstroms; (across all 331 pairs:
1.604)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST3b.pdb, chain (blank) (#1103), sequence
alignment score = 1603  
RMSD between 289 pruned atom pairs is 0.917 angstroms; (across all 331 pairs:
1.626)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST3b.pdb, chain (blank) (#1104), sequence
alignment score = 1622.8  
RMSD between 282 pruned atom pairs is 0.881 angstroms; (across all 331 pairs:
1.753)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST3b.pdb, chain (blank) (#1105), sequence
alignment score = 1655.2  
RMSD between 284 pruned atom pairs is 0.944 angstroms; (across all 331 pairs:
1.619)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST3b.pdb, chain (blank) (#1106), sequence
alignment score = 1640.2  
RMSD between 282 pruned atom pairs is 0.917 angstroms; (across all 331 pairs:
1.574)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST3b.pdb, chain (blank) (#1107), sequence
alignment score = 1627  
RMSD between 289 pruned atom pairs is 0.875 angstroms; (across all 331 pairs:
1.580)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST3b.pdb, chain (blank) (#1108), sequence
alignment score = 1627.6  
RMSD between 266 pruned atom pairs is 0.926 angstroms; (across all 331 pairs:
1.682)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST3b.pdb, chain (blank) (#1109), sequence
alignment score = 1629.4  
RMSD between 297 pruned atom pairs is 0.904 angstroms; (across all 331 pairs:
1.405)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST3b.pdb, chain (blank) (#1110), sequence
alignment score = 1640.8  
RMSD between 287 pruned atom pairs is 0.925 angstroms; (across all 331 pairs:
1.546)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST3b.pdb, chain (blank) (#1111), sequence
alignment score = 1620.4  
RMSD between 266 pruned atom pairs is 0.972 angstroms; (across all 331 pairs:
1.748)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST3b.pdb, chain (blank) (#1112), sequence
alignment score = 1648  
RMSD between 284 pruned atom pairs is 1.000 angstroms; (across all 331 pairs:
1.580)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST3b.pdb, chain (blank) (#1113), sequence
alignment score = 1671.4  
RMSD between 285 pruned atom pairs is 0.881 angstroms; (across all 331 pairs:
1.512)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST3b.pdb, chain (blank) (#1114), sequence
alignment score = 1619.2  
RMSD between 294 pruned atom pairs is 0.980 angstroms; (across all 331 pairs:
1.528)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST3b.pdb, chain (blank) (#1115), sequence
alignment score = 1668.4  
RMSD between 271 pruned atom pairs is 0.974 angstroms; (across all 331 pairs:
1.890)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST3b.pdb, chain (blank) (#1116), sequence
alignment score = 1609.6  
RMSD between 287 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.531)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST3b.pdb, chain (blank) (#1117), sequence
alignment score = 1649.2  
RMSD between 286 pruned atom pairs is 0.924 angstroms; (across all 331 pairs:
1.667)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST3b.pdb, chain (blank) (#1118), sequence
alignment score = 1664.8  
RMSD between 278 pruned atom pairs is 0.988 angstroms; (across all 331 pairs:
1.625)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST3b.pdb, chain (blank) (#1119), sequence
alignment score = 1609.6  
RMSD between 282 pruned atom pairs is 0.901 angstroms; (across all 331 pairs:
1.665)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST3b.pdb, chain (blank) (#1120), sequence
alignment score = 1625.2  
RMSD between 290 pruned atom pairs is 0.914 angstroms; (across all 331 pairs:
1.651)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST3b.pdb, chain (blank) (#1121), sequence
alignment score = 1700.2  
RMSD between 288 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.486)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST3b.pdb, chain (blank) (#1122), sequence
alignment score = 1619.2  
RMSD between 283 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.547)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST3b.pdb, chain (blank) (#1123), sequence
alignment score = 1619.2  
RMSD between 293 pruned atom pairs is 0.923 angstroms; (across all 331 pairs:
1.452)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST3b.pdb, chain (blank) (#1124), sequence
alignment score = 1601.2  
RMSD between 279 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.652)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST3b.pdb, chain (blank) (#1125), sequence
alignment score = 1676.8  
RMSD between 325 pruned atom pairs is 0.718 angstroms; (across all 331 pairs:
0.832)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST3b.pdb, chain (blank) (#1126), sequence
alignment score = 1602.4  
RMSD between 323 pruned atom pairs is 0.760 angstroms; (across all 331 pairs:
0.867)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST3b.pdb, chain (blank) (#1127), sequence
alignment score = 1682.2  
RMSD between 319 pruned atom pairs is 0.784 angstroms; (across all 331 pairs:
0.961)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST3b.pdb, chain (blank) (#1128), sequence
alignment score = 1649.8  
RMSD between 323 pruned atom pairs is 0.762 angstroms; (across all 331 pairs:
0.863)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST3b.pdb, chain (blank) (#1129), sequence
alignment score = 1633  
RMSD between 323 pruned atom pairs is 0.826 angstroms; (across all 331 pairs:
1.059)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST3b.pdb, chain (blank) (#1130), sequence
alignment score = 1742.8  
RMSD between 331 pruned atom pairs is 0.000 angstroms; (across all 331 pairs:
0.000)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST3b.pdb, chain (blank) (#1131), sequence
alignment score = 1651.6  
RMSD between 320 pruned atom pairs is 0.820 angstroms; (across all 331 pairs:
1.275)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST3b.pdb, chain (blank) (#1132), sequence
alignment score = 1589.2  
RMSD between 321 pruned atom pairs is 0.726 angstroms; (across all 331 pairs:
0.911)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST3b.pdb, chain (blank) (#1133), sequence
alignment score = 1666.6  
RMSD between 320 pruned atom pairs is 0.725 angstroms; (across all 331 pairs:
0.925)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST3b.pdb, chain (blank) (#1134), sequence
alignment score = 1639.6  
RMSD between 323 pruned atom pairs is 0.786 angstroms; (across all 331 pairs:
0.870)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST3b.pdb, chain (blank) (#1135), sequence
alignment score = 1672  
RMSD between 307 pruned atom pairs is 1.011 angstroms; (across all 331 pairs:
1.285)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST3b.pdb, chain (blank) (#1136), sequence
alignment score = 1638.4  
RMSD between 318 pruned atom pairs is 0.807 angstroms; (across all 331 pairs:
1.030)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST3b.pdb, chain (blank) (#1137), sequence
alignment score = 1623.4  
RMSD between 310 pruned atom pairs is 0.959 angstroms; (across all 331 pairs:
1.114)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST3b.pdb, chain (blank) (#1138), sequence
alignment score = 1688.8  
RMSD between 316 pruned atom pairs is 0.973 angstroms; (across all 331 pairs:
1.118)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST3b.pdb, chain (blank) (#1139), sequence
alignment score = 1616.8  
RMSD between 309 pruned atom pairs is 0.918 angstroms; (across all 331 pairs:
1.078)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST3b.pdb, chain (blank) (#1140), sequence
alignment score = 1662.4  
RMSD between 311 pruned atom pairs is 0.948 angstroms; (across all 331 pairs:
1.136)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST3b.pdb, chain (blank) (#1141), sequence
alignment score = 1663  
RMSD between 317 pruned atom pairs is 0.860 angstroms; (across all 331 pairs:
1.038)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST3b.pdb, chain (blank) (#1142), sequence
alignment score = 1633.6  
RMSD between 321 pruned atom pairs is 0.875 angstroms; (across all 331 pairs:
0.990)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST3b.pdb, chain (blank) (#1143), sequence
alignment score = 1651.6  
RMSD between 322 pruned atom pairs is 0.814 angstroms; (across all 331 pairs:
0.905)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST3b.pdb, chain (blank) (#1144), sequence
alignment score = 1691.8  
RMSD between 323 pruned atom pairs is 0.752 angstroms; (across all 331 pairs:
0.867)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST4g.pdb, chain (blank) (#1145), sequence
alignment score = 1630.6  
RMSD between 273 pruned atom pairs is 0.821 angstroms; (across all 331 pairs:
1.584)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST4g.pdb, chain (blank) (#1146), sequence
alignment score = 1582.6  
RMSD between 284 pruned atom pairs is 0.876 angstroms; (across all 331 pairs:
1.753)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST4g.pdb, chain (blank) (#1147), sequence
alignment score = 1636  
RMSD between 291 pruned atom pairs is 0.866 angstroms; (across all 331 pairs:
1.786)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST4g.pdb, chain (blank) (#1148), sequence
alignment score = 1622.2  
RMSD between 276 pruned atom pairs is 0.989 angstroms; (across all 331 pairs:
1.783)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST4g.pdb, chain (blank) (#1149), sequence
alignment score = 1626.4  
RMSD between 295 pruned atom pairs is 0.807 angstroms; (across all 331 pairs:
1.450)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST4g.pdb, chain (blank) (#1150), sequence
alignment score = 1658.2  
RMSD between 285 pruned atom pairs is 0.876 angstroms; (across all 331 pairs:
1.630)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST4g.pdb, chain (blank) (#1151), sequence
alignment score = 1652.8  
RMSD between 302 pruned atom pairs is 0.866 angstroms; (across all 331 pairs:
1.430)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST4g.pdb, chain (blank) (#1152), sequence
alignment score = 1630.6  
RMSD between 296 pruned atom pairs is 0.826 angstroms; (across all 331 pairs:
1.607)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST4g.pdb, chain (blank) (#1153), sequence
alignment score = 1637.8  
RMSD between 299 pruned atom pairs is 0.816 angstroms; (across all 331 pairs:
1.496)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST4g.pdb, chain (blank) (#1154), sequence
alignment score = 1601.8  
RMSD between 292 pruned atom pairs is 0.799 angstroms; (across all 331 pairs:
1.624)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST4g.pdb, chain (blank) (#1155), sequence
alignment score = 1609  
RMSD between 291 pruned atom pairs is 0.941 angstroms; (across all 331 pairs:
1.616)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST4g.pdb, chain (blank) (#1156), sequence
alignment score = 1627  
RMSD between 277 pruned atom pairs is 0.941 angstroms; (across all 331 pairs:
1.747)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST4g.pdb, chain (blank) (#1157), sequence
alignment score = 1613.8  
RMSD between 294 pruned atom pairs is 0.929 angstroms; (across all 331 pairs:
1.653)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST4g.pdb, chain (blank) (#1158), sequence
alignment score = 1580.2  
RMSD between 290 pruned atom pairs is 0.906 angstroms; (across all 331 pairs:
1.650)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST4g.pdb, chain (blank) (#1159), sequence
alignment score = 1632.4  
RMSD between 287 pruned atom pairs is 0.937 angstroms; (across all 331 pairs:
1.644)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST4g.pdb, chain (blank) (#1160), sequence
alignment score = 1630.6  
RMSD between 298 pruned atom pairs is 0.795 angstroms; (across all 331 pairs:
1.488)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST4g.pdb, chain (blank) (#1161), sequence
alignment score = 1650.4  
RMSD between 312 pruned atom pairs is 0.883 angstroms; (across all 331 pairs:
1.359)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST4g.pdb, chain (blank) (#1162), sequence
alignment score = 1645.6  
RMSD between 282 pruned atom pairs is 0.893 angstroms; (across all 331 pairs:
1.604)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST4g.pdb, chain (blank) (#1163), sequence
alignment score = 1603  
RMSD between 289 pruned atom pairs is 0.917 angstroms; (across all 331 pairs:
1.626)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST4g.pdb, chain (blank) (#1164), sequence
alignment score = 1622.8  
RMSD between 282 pruned atom pairs is 0.881 angstroms; (across all 331 pairs:
1.753)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST4g.pdb, chain (blank) (#1165), sequence
alignment score = 1655.2  
RMSD between 284 pruned atom pairs is 0.944 angstroms; (across all 331 pairs:
1.619)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST4g.pdb, chain (blank) (#1166), sequence
alignment score = 1640.2  
RMSD between 282 pruned atom pairs is 0.917 angstroms; (across all 331 pairs:
1.574)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST4g.pdb, chain (blank) (#1167), sequence
alignment score = 1627  
RMSD between 289 pruned atom pairs is 0.875 angstroms; (across all 331 pairs:
1.580)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST4g.pdb, chain (blank) (#1168), sequence
alignment score = 1627.6  
RMSD between 266 pruned atom pairs is 0.926 angstroms; (across all 331 pairs:
1.682)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST4g.pdb, chain (blank) (#1169), sequence
alignment score = 1629.4  
RMSD between 297 pruned atom pairs is 0.904 angstroms; (across all 331 pairs:
1.405)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST4g.pdb, chain (blank) (#1170), sequence
alignment score = 1640.8  
RMSD between 287 pruned atom pairs is 0.925 angstroms; (across all 331 pairs:
1.546)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST4g.pdb, chain (blank) (#1171), sequence
alignment score = 1620.4  
RMSD between 266 pruned atom pairs is 0.972 angstroms; (across all 331 pairs:
1.748)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST4g.pdb, chain (blank) (#1172), sequence
alignment score = 1648  
RMSD between 284 pruned atom pairs is 1.000 angstroms; (across all 331 pairs:
1.580)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST4g.pdb, chain (blank) (#1173), sequence
alignment score = 1671.4  
RMSD between 285 pruned atom pairs is 0.881 angstroms; (across all 331 pairs:
1.512)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST4g.pdb, chain (blank) (#1174), sequence
alignment score = 1619.2  
RMSD between 294 pruned atom pairs is 0.980 angstroms; (across all 331 pairs:
1.528)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST4g.pdb, chain (blank) (#1175), sequence
alignment score = 1668.4  
RMSD between 271 pruned atom pairs is 0.974 angstroms; (across all 331 pairs:
1.890)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST4g.pdb, chain (blank) (#1176), sequence
alignment score = 1609.6  
RMSD between 287 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.531)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST4g.pdb, chain (blank) (#1177), sequence
alignment score = 1649.2  
RMSD between 286 pruned atom pairs is 0.924 angstroms; (across all 331 pairs:
1.667)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST4g.pdb, chain (blank) (#1178), sequence
alignment score = 1664.8  
RMSD between 278 pruned atom pairs is 0.988 angstroms; (across all 331 pairs:
1.625)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST4g.pdb, chain (blank) (#1179), sequence
alignment score = 1609.6  
RMSD between 282 pruned atom pairs is 0.901 angstroms; (across all 331 pairs:
1.665)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST4g.pdb, chain (blank) (#1180), sequence
alignment score = 1625.2  
RMSD between 290 pruned atom pairs is 0.914 angstroms; (across all 331 pairs:
1.651)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST4g.pdb, chain (blank) (#1181), sequence
alignment score = 1700.2  
RMSD between 288 pruned atom pairs is 0.961 angstroms; (across all 331 pairs:
1.486)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST4g.pdb, chain (blank) (#1182), sequence
alignment score = 1619.2  
RMSD between 283 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.547)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST4g.pdb, chain (blank) (#1183), sequence
alignment score = 1619.2  
RMSD between 293 pruned atom pairs is 0.923 angstroms; (across all 331 pairs:
1.452)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST4g.pdb, chain (blank) (#1184), sequence
alignment score = 1601.2  
RMSD between 279 pruned atom pairs is 0.969 angstroms; (across all 331 pairs:
1.652)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d10_ST4g.pdb, chain (blank) (#1185), sequence
alignment score = 1676.8  
RMSD between 325 pruned atom pairs is 0.718 angstroms; (across all 331 pairs:
0.832)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d11_ST4g.pdb, chain (blank) (#1186), sequence
alignment score = 1602.4  
RMSD between 323 pruned atom pairs is 0.760 angstroms; (across all 331 pairs:
0.867)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d12_ST4g.pdb, chain (blank) (#1187), sequence
alignment score = 1682.2  
RMSD between 319 pruned atom pairs is 0.784 angstroms; (across all 331 pairs:
0.961)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d13_ST4g.pdb, chain (blank) (#1188), sequence
alignment score = 1649.8  
RMSD between 323 pruned atom pairs is 0.762 angstroms; (across all 331 pairs:
0.863)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d14_ST4g.pdb, chain (blank) (#1189), sequence
alignment score = 1633  
RMSD between 323 pruned atom pairs is 0.826 angstroms; (across all 331 pairs:
1.059)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d15_ST4g.pdb, chain (blank) (#1190), sequence
alignment score = 1742.8  
RMSD between 331 pruned atom pairs is 0.000 angstroms; (across all 331 pairs:
0.000)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d16_ST4g.pdb, chain (blank) (#1191), sequence
alignment score = 1651.6  
RMSD between 320 pruned atom pairs is 0.820 angstroms; (across all 331 pairs:
1.275)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d17_ST4g.pdb, chain (blank) (#1192), sequence
alignment score = 1589.2  
RMSD between 321 pruned atom pairs is 0.726 angstroms; (across all 331 pairs:
0.911)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d18_ST4g.pdb, chain (blank) (#1193), sequence
alignment score = 1666.6  
RMSD between 320 pruned atom pairs is 0.725 angstroms; (across all 331 pairs:
0.925)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d19_ST4g.pdb, chain (blank) (#1194), sequence
alignment score = 1639.6  
RMSD between 323 pruned atom pairs is 0.786 angstroms; (across all 331 pairs:
0.870)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d1_ST4g.pdb, chain (blank) (#1195), sequence
alignment score = 1672  
RMSD between 307 pruned atom pairs is 1.011 angstroms; (across all 331 pairs:
1.285)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d20_ST4g.pdb, chain (blank) (#1196), sequence
alignment score = 1638.4  
RMSD between 318 pruned atom pairs is 0.807 angstroms; (across all 331 pairs:
1.030)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d2_ST4g.pdb, chain (blank) (#1197), sequence
alignment score = 1623.4  
RMSD between 310 pruned atom pairs is 0.959 angstroms; (across all 331 pairs:
1.114)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d3_ST4g.pdb, chain (blank) (#1198), sequence
alignment score = 1688.8  
RMSD between 316 pruned atom pairs is 0.973 angstroms; (across all 331 pairs:
1.118)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d4_ST4g.pdb, chain (blank) (#1199), sequence
alignment score = 1616.8  
RMSD between 309 pruned atom pairs is 0.918 angstroms; (across all 331 pairs:
1.078)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d5_ST4g.pdb, chain (blank) (#1200), sequence
alignment score = 1662.4  
RMSD between 311 pruned atom pairs is 0.948 angstroms; (across all 331 pairs:
1.136)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d6_ST4g.pdb, chain (blank) (#1201), sequence
alignment score = 1663  
RMSD between 317 pruned atom pairs is 0.860 angstroms; (across all 331 pairs:
1.038)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d7_ST4g.pdb, chain (blank) (#1202), sequence
alignment score = 1633.6  
RMSD between 321 pruned atom pairs is 0.875 angstroms; (across all 331 pairs:
0.990)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d8_ST4g.pdb, chain (blank) (#1203), sequence
alignment score = 1651.6  
RMSD between 322 pruned atom pairs is 0.814 angstroms; (across all 331 pairs:
0.905)  
  
Matchmaker mcr-3_hip_123rep_60snap_cluster_TopN_pockets_cluster_test.pdb,
chain (blank) (#4) with Bfact_d9_ST4g.pdb, chain (blank) (#1204), sequence
alignment score = 1691.8  
RMSD between 323 pruned atom pairs is 0.752 angstroms; (across all 331 pairs:
0.867)  
  

> save
> E:/Project_MCR/data/MS_mcr-1_mcr-3/Result/docking_volume/mcr-1-3_123rep_ST3c_ST3f_ST3e_ST3b_ST4g.cxs

> select :325@Zn

602 atoms, 602 residues, 602 models selected  

> hide sel & #5-604#!2 atoms

> select :333@Zn

602 atoms, 602 residues, 602 models selected  

> hide sel & #605-1204 atoms

> select protein

3786320 atoms, 3855550 bonds, 393708 residues, 1204 models selected  

> select :UNK

33120 atoms, 36480 bonds, 1200 residues, 1200 models selected  

> hide sel atoms

> select protein

3786320 atoms, 3855550 bonds, 393708 residues, 1204 models selected  




OpenGL version: 3.3.0 NVIDIA 466.60
OpenGL renderer: NVIDIA GeForce RTX 3050 Laptop GPU/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Manufacturer: ASUSTeK COMPUTER INC.
Model: Vivobook_ASUSLaptop X3500PC_K3500PC
OS: Microsoft Windows 10 Home Single Language (Build 19044)
Memory: 16,856,219,648
MaxProcessMemory: 137,438,953,344
CPU: 8 11th Gen Intel(R) Core(TM) i7-11370H @ 3.30GHz
OSLanguage: en-US
Locale: ('th_TH', '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: 2020.12.5
    cftime: 1.5.0
    chardet: 3.0.4
    ChimeraX-AddCharge: 1.0.1
    ChimeraX-AddH: 2.1.6
    ChimeraX-AlignmentAlgorithms: 2.0
    ChimeraX-AlignmentHdrs: 3.2
    ChimeraX-AlignmentMatrices: 2.0
    ChimeraX-Alignments: 2.1
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.0
    ChimeraX-Atomic: 1.13.2
    ChimeraX-AtomicLibrary: 3.1.3
    ChimeraX-AtomSearch: 2.0
    ChimeraX-AtomSearchLibrary: 1.0
    ChimeraX-AxesPlanes: 2.0
    ChimeraX-BasicActions: 1.1
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 1.1
    ChimeraX-BondRot: 2.0
    ChimeraX-BugReporter: 1.0
    ChimeraX-BuildStructure: 2.5.2
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.1
    ChimeraX-ButtonPanel: 1.0
    ChimeraX-CageBuilder: 1.0
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.1
    ChimeraX-ChemGroup: 2.0
    ChimeraX-Clashes: 2.1
    ChimeraX-ColorActions: 1.0
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.2.1
    ChimeraX-CommandLine: 1.1.4
    ChimeraX-ConnectStructure: 2.0
    ChimeraX-Contacts: 1.0
    ChimeraX-Core: 1.2.5
    ChimeraX-CoreFormats: 1.0
    ChimeraX-coulombic: 1.1.1
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0
    ChimeraX-DataFormats: 1.1
    ChimeraX-Dicom: 1.0
    ChimeraX-DistMonitor: 1.1.3
    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: 1.0
    ChimeraX-Hbonds: 2.1
    ChimeraX-Help: 1.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.0
    ChimeraX-ImageFormats: 1.1
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-Label: 1.0
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.1
    ChimeraX-Map: 1.0.2
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0
    ChimeraX-MapFilter: 2.0
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.0
    ChimeraX-Markers: 1.0
    ChimeraX-Mask: 1.0
    ChimeraX-MatchMaker: 1.2.1
    ChimeraX-MDcrds: 2.2
    ChimeraX-MedicalToolbar: 1.0.1
    ChimeraX-Meeting: 1.0
    ChimeraX-MLP: 1.1
    ChimeraX-mmCIF: 2.3
    ChimeraX-MMTF: 2.1
    ChimeraX-Modeller: 1.0.1
    ChimeraX-ModelPanel: 1.0.1
    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: 2.0.1
    ChimeraX-OpenCommand: 1.5
    ChimeraX-PDB: 2.4.1
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.1
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.0.1
    ChimeraX-PubChem: 2.0.1
    ChimeraX-ReadPbonds: 1.0
    ChimeraX-Registration: 1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-ResidueFit: 1.0
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 2.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.4
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0
    ChimeraX-SeqView: 2.3
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0
    ChimeraX-Shortcuts: 1.0
    ChimeraX-ShowAttr: 1.0
    ChimeraX-ShowSequences: 1.0
    ChimeraX-SideView: 1.0
    ChimeraX-Smiles: 2.0.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.3.1
    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: 1.0.1
    ChimeraX-ToolshedUtils: 1.2
    ChimeraX-Tug: 1.0
    ChimeraX-UI: 1.7.6
    ChimeraX-uniprot: 2.1
    ChimeraX-UnitCell: 1.0
    ChimeraX-ViewDockX: 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: 0.4.3
    comtypes: 1.1.7
    cxservices: 1.0
    cycler: 0.10.0
    Cython: 0.29.21
    decorator: 5.0.9
    distlib: 0.3.1
    docutils: 0.16
    filelock: 3.0.12
    funcparserlib: 0.3.6
    grako: 3.16.5
    h5py: 2.10.0
    html2text: 2020.1.16
    idna: 2.10
    ihm: 0.17
    imagecodecs: 2020.5.30
    imagesize: 1.2.0
    ipykernel: 5.3.4
    ipython: 7.18.1
    ipython-genutils: 0.2.0
    jedi: 0.17.2
    Jinja2: 2.11.2
    jupyter-client: 6.1.7
    jupyter-core: 4.7.1
    kiwisolver: 1.3.1
    line-profiler: 2.1.2
    lxml: 4.6.2
    lz4: 3.1.0
    MarkupSafe: 2.0.1
    matplotlib: 3.3.2
    msgpack: 1.0.0
    netCDF4: 1.5.4
    networkx: 2.5
    numexpr: 2.7.3
    numpy: 1.19.2
    numpydoc: 1.1.0
    openvr: 1.14.1501
    packaging: 20.9
    ParmEd: 3.2.0
    parso: 0.7.1
    pickleshare: 0.7.5
    Pillow: 7.2.0
    pip: 21.0.1
    pkginfo: 1.5.0.1
    prompt-toolkit: 3.0.18
    psutil: 5.7.2
    pycollada: 0.7.1
    pydicom: 2.0.0
    Pygments: 2.7.1
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 2.4.7
    PyQt5-commercial: 5.15.2
    PyQt5-sip: 12.8.1
    PyQtWebEngine-commercial: 5.15.2
    python-dateutil: 2.8.1
    pytz: 2021.1
    pywin32: 228
    pyzmq: 22.0.3
    qtconsole: 4.7.7
    QtPy: 1.9.0
    RandomWords: 0.3.0
    requests: 2.24.0
    scipy: 1.5.2
    setuptools: 50.3.2
    sfftk-rw: 0.6.7.dev1
    six: 1.15.0
    snowballstemmer: 2.1.0
    sortedcontainers: 2.2.2
    Sphinx: 3.2.1
    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: 2020.9.3
    tinyarray: 1.2.3
    tornado: 6.1
    traitlets: 5.0.5
    urllib3: 1.25.11
    wcwidth: 0.2.5
    webcolors: 1.11.1
    wheel: 0.36.0
    wheel-filename: 1.3.0
    WMI: 1.5.1

Change History (2)

comment:1 by Eric Pettersen, 3 years ago

Component: UnassignedCore
Description: modified (diff)
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionNo error

comment:2 by Eric Pettersen, 3 years ago

Status: acceptedfeedback

Hi Chonnikan,

I don't see any kind of error in your bug report. What kind of problem were you having?

--Eric

Eric Pettersen
UCSF Computer Graphics Lab

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