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Opened 5 days ago
Last modified 3 hours ago
#20606 accepted defect
Intersection operator (&) does not maintain atom ordering
| Reported by: | Owned by: | Eric Pettersen | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Core | Version: | |
| Keywords: | Cc: | chimera-programmers | |
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: Windows-10-10.0.26200
ChimeraX Version: 1.8rc202405220104 (2024-05-22 01:04:59 UTC)
Description
The rmsd command gives different values across sessions when using &~H, but not when atom names are listed explicitly. For reference, a co-crystal pdb and docking pdb were compared. The protein was expected to be the same and was using matchmaker. The ligand was expected to have some variation. Upon attempting to measure the variation, I could do so using specified atoms and get the same values regardless of which time the files were opened. However, each time the files were opened, using the &~H command gave different results. I tested this multiple times using whole ligand, individual atoms, and combinations of atoms across multiple sessions. Even single atoms failed to produce the same result.
Log:
UCSF ChimeraX version: 1.8rc202405220104 (2024-05-22)
© 2016-2024 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open "C:\\\Users\\\purpl\\\OneDrive\\\Desktop\\\T1 New DB
> Work\\\1hvu.cif\\\1hvu.cif"
1hvu.cif title:
Human immunodeficiency virus type 1 reverse transcriptase complexed with A
33-base nucleotide RNA pseudoknot [more info...]
Chain information for 1hvu.cif #1
---
Chain | Description | UniProt
A D G J | PROTEIN (HIV-1 REVERSE TRANSCRIPTASE) | POL_HV1B1 1-554
B E H K | PROTEIN (HIV-1 REVERSE TRANSCRIPTASE) | POL_HV1B1 5-427
C F I L | RNA (33 NUCLEOTIDE RNA PSEUDOKNOT) |
1hvu.cif mmCIF Assemblies
---
1| author_defined_assembly
2| author_defined_assembly
3| author_defined_assembly
4| author_defined_assembly
> delete #1/D,E,G,H,J,K,I,L,F
> select #1/*
5354 atoms, 5427 bonds, 28 pseudobonds, 984 residues, 3 models selected
> set bgColor white
> show sel cartoons
> hide sel atoms
> select subtract #1
Nothing selected
> open "C:/Users/purpl/OneDrive/Desktop/HADDOCK/T1-RT/T1-RT_full_dimer/Closed
> - T1-RT - 1HVU_RT_1HVU_T1/Constraints 13-82-154-275-22-324-388
> DDDD/724825-T1-RT_Exp_14_summary/cluster1_4.pdb"
Summary of feedback from opening
C:/Users/purpl/OneDrive/Desktop/HADDOCK/T1-RT/T1-RT_full_dimer/Closed - T1-RT
- 1HVU_RT_1HVU_T1/Constraints 13-82-154-275-22-324-388
DDDD/724825-T1-RT_Exp_14_summary/cluster1_4.pdb
---
warnings | Ignored bad PDB record found on line 1
REMARK FILENAME="complex_168w.pdb"
Ignored bad PDB record found on line 2
REMARK ===============================================================
Ignored bad PDB record found on line 3
REMARK HADDOCK run for complex
Ignored bad PDB record found on line 4
REMARK initial structure: complex_168.pdb
Ignored bad PDB record found on line 5
REMARK ===============================================================
29 messages similar to the above omitted
Chain information for cluster1_4.pdb #2
---
Chain | Description
A | No description available
B | No description available
> matchmaker #1/A to #2/A
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 cluster1_4.pdb, chain A (#2) with 1hvu.cif, chain A (#1), sequence
alignment score = 2683.4
RMSD between 552 pruned atom pairs is 0.624 angstroms; (across all 554 pairs:
0.642)
> rmsd #1/C&~H to #2/B&~H
RMSD between 638 atom pairs is 20.298
> rmsd #1/C:14,16,25,30,31,32,33&~H to #2/B:14,16,25,30,31,32,33&~H
RMSD between 149 atom pairs is 20.224
> matchmaker #1/A to #2/A
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 cluster1_4.pdb, chain A (#2) with 1hvu.cif, chain A (#1), sequence
alignment score = 2683.4
RMSD between 552 pruned atom pairs is 0.624 angstroms; (across all 554 pairs:
0.642)
> rmsd #1/C&~H to #2/B&~H
RMSD between 638 atom pairs is 20.298
> rmsd #1/C:14,16,25,30,31,32,33&~H to #2/B:14,16,25,30,31,32,33&~H
RMSD between 149 atom pairs is 20.224
> rmsd #1/C@C1' to #2/B@C1'
RMSD between 30 atom pairs is 8.073
> rmsd #1/C@P to #2/B@P
RMSD between 29 atom pairs is 8.650
> info atoms #1/B
atom id #1/B:5@N idatm_type N3+
atom id #1/B:5@CA idatm_type C3
atom id #1/B:5@C idatm_type C2
atom id #1/B:5@O idatm_type O2
atom id #1/B:5@CB idatm_type C3
atom id #1/B:6@N idatm_type Npl
atom id #1/B:6@CA idatm_type C3
atom id #1/B:6@C idatm_type C2
atom id #1/B:6@O idatm_type O2
atom id #1/B:6@CB idatm_type C3
atom id #1/B:7@N idatm_type Npl
atom id #1/B:7@CA idatm_type C3
atom id #1/B:7@C idatm_type C2
atom id #1/B:7@O idatm_type O2
atom id #1/B:7@CB idatm_type C3
atom id #1/B:8@N idatm_type Npl
atom id #1/B:8@CA idatm_type C3
atom id #1/B:8@C idatm_type C2
atom id #1/B:8@O idatm_type O2
atom id #1/B:8@CB idatm_type C3
atom id #1/B:9@N idatm_type Npl
atom id #1/B:9@CA idatm_type C3
atom id #1/B:9@C idatm_type C2
atom id #1/B:9@O idatm_type O2
atom id #1/B:9@CB idatm_type C3
atom id #1/B:10@N idatm_type Npl
atom id #1/B:10@CA idatm_type C3
atom id #1/B:10@C idatm_type C2
atom id #1/B:10@O idatm_type O2
atom id #1/B:10@CB idatm_type C3
atom id #1/B:11@N idatm_type Npl
atom id #1/B:11@CA idatm_type C3
atom id #1/B:11@C idatm_type C2
atom id #1/B:11@O idatm_type O2
atom id #1/B:11@CB idatm_type C3
atom id #1/B:12@N idatm_type Npl
atom id #1/B:12@CA idatm_type C3
atom id #1/B:12@C idatm_type C2
atom id #1/B:12@O idatm_type O2
atom id #1/B:12@CB idatm_type C3
atom id #1/B:13@N idatm_type Npl
atom id #1/B:13@CA idatm_type C3
atom id #1/B:13@C idatm_type C2
atom id #1/B:13@O idatm_type O2
atom id #1/B:13@CB idatm_type C3
atom id #1/B:14@N idatm_type Npl
atom id #1/B:14@CA idatm_type C3
atom id #1/B:14@C idatm_type C2
atom id #1/B:14@O idatm_type O2
atom id #1/B:14@CB idatm_type C3
atom id #1/B:15@N idatm_type Npl
atom id #1/B:15@CA idatm_type C3
atom id #1/B:15@C idatm_type C2
atom id #1/B:15@O idatm_type O2
atom id #1/B:16@N idatm_type Npl
atom id #1/B:16@CA idatm_type C3
atom id #1/B:16@C idatm_type C2
atom id #1/B:16@O idatm_type O2
atom id #1/B:16@CB idatm_type C3
atom id #1/B:17@N idatm_type Npl
atom id #1/B:17@CA idatm_type C3
atom id #1/B:17@C idatm_type C2
atom id #1/B:17@O idatm_type O2
atom id #1/B:17@CB idatm_type C3
atom id #1/B:18@N idatm_type Npl
atom id #1/B:18@CA idatm_type C3
atom id #1/B:18@C idatm_type C2
atom id #1/B:18@O idatm_type O2
atom id #1/B:19@N idatm_type Npl
atom id #1/B:19@CA idatm_type C3
atom id #1/B:19@C idatm_type C2
atom id #1/B:19@O idatm_type O2
atom id #1/B:19@CB idatm_type C3
atom id #1/B:20@N idatm_type Npl
atom id #1/B:20@CA idatm_type C3
atom id #1/B:20@C idatm_type C2
atom id #1/B:20@O idatm_type O2
atom id #1/B:20@CB idatm_type C3
atom id #1/B:21@N idatm_type Npl
atom id #1/B:21@CA idatm_type C3
atom id #1/B:21@C idatm_type C2
atom id #1/B:21@O idatm_type O2
atom id #1/B:21@CB idatm_type C3
atom id #1/B:22@N idatm_type Npl
atom id #1/B:22@CA idatm_type C3
atom id #1/B:22@C idatm_type C2
atom id #1/B:22@O idatm_type O2
atom id #1/B:22@CB idatm_type C3
atom id #1/B:23@N idatm_type Npl
atom id #1/B:23@CA idatm_type C3
atom id #1/B:23@C idatm_type C2
atom id #1/B:23@O idatm_type O2
atom id #1/B:23@CB idatm_type C3
atom id #1/B:24@N idatm_type Npl
atom id #1/B:24@CA idatm_type C3
atom id #1/B:24@C idatm_type C2
atom id #1/B:24@O idatm_type O2
atom id #1/B:24@CB idatm_type C3
atom id #1/B:25@N idatm_type Npl
atom id #1/B:25@CA idatm_type C3
atom id #1/B:25@C idatm_type C2
atom id #1/B:25@O idatm_type O2
atom id #1/B:25@CB idatm_type C3
atom id #1/B:26@N idatm_type Npl
atom id #1/B:26@CA idatm_type C3
atom id #1/B:26@C idatm_type C2
atom id #1/B:26@O idatm_type O2
atom id #1/B:26@CB idatm_type C3
atom id #1/B:27@N idatm_type Npl
atom id #1/B:27@CA idatm_type C3
atom id #1/B:27@C idatm_type C2
atom id #1/B:27@O idatm_type O2
atom id #1/B:27@CB idatm_type C3
atom id #1/B:28@N idatm_type Npl
atom id #1/B:28@CA idatm_type C3
atom id #1/B:28@C idatm_type C2
atom id #1/B:28@O idatm_type O2
atom id #1/B:28@CB idatm_type C3
atom id #1/B:29@N idatm_type Npl
atom id #1/B:29@CA idatm_type C3
atom id #1/B:29@C idatm_type C2
atom id #1/B:29@O idatm_type O2
atom id #1/B:29@CB idatm_type C3
atom id #1/B:30@N idatm_type Npl
atom id #1/B:30@CA idatm_type C3
atom id #1/B:30@C idatm_type C2
atom id #1/B:30@O idatm_type O2
atom id #1/B:30@CB idatm_type C3
atom id #1/B:31@N idatm_type Npl
atom id #1/B:31@CA idatm_type C3
atom id #1/B:31@C idatm_type C2
atom id #1/B:31@O idatm_type O2
atom id #1/B:31@CB idatm_type C3
atom id #1/B:32@N idatm_type Npl
atom id #1/B:32@CA idatm_type C3
atom id #1/B:32@C idatm_type C2
atom id #1/B:32@O idatm_type O2
atom id #1/B:32@CB idatm_type C3
atom id #1/B:33@N idatm_type Npl
atom id #1/B:33@CA idatm_type C3
atom id #1/B:33@C idatm_type C2
atom id #1/B:33@O idatm_type O2
atom id #1/B:33@CB idatm_type C3
atom id #1/B:34@N idatm_type Npl
atom id #1/B:34@CA idatm_type C3
atom id #1/B:34@C idatm_type C2
atom id #1/B:34@O idatm_type O2
atom id #1/B:34@CB idatm_type C3
atom id #1/B:35@N idatm_type Npl
atom id #1/B:35@CA idatm_type C3
atom id #1/B:35@C idatm_type C2
atom id #1/B:35@O idatm_type O2
atom id #1/B:35@CB idatm_type C3
atom id #1/B:36@N idatm_type Npl
atom id #1/B:36@CA idatm_type C3
atom id #1/B:36@C idatm_type C2
atom id #1/B:36@O idatm_type O2
atom id #1/B:36@CB idatm_type C3
atom id #1/B:37@N idatm_type Npl
atom id #1/B:37@CA idatm_type C3
atom id #1/B:37@C idatm_type C2
atom id #1/B:37@O idatm_type O2
atom id #1/B:37@CB idatm_type C3
atom id #1/B:38@N idatm_type Npl
atom id #1/B:38@CA idatm_type C3
atom id #1/B:38@C idatm_type C2
atom id #1/B:38@O idatm_type O2
atom id #1/B:38@CB idatm_type C3
atom id #1/B:39@N idatm_type Npl
atom id #1/B:39@CA idatm_type C3
atom id #1/B:39@C idatm_type C2
atom id #1/B:39@O idatm_type O2
atom id #1/B:39@CB idatm_type C3
atom id #1/B:40@N idatm_type Npl
atom id #1/B:40@CA idatm_type C3
atom id #1/B:40@C idatm_type C2
atom id #1/B:40@O idatm_type O2
atom id #1/B:40@CB idatm_type C3
atom id #1/B:41@N idatm_type Npl
atom id #1/B:41@CA idatm_type C3
atom id #1/B:41@C idatm_type C2
atom id #1/B:41@O idatm_type O2
atom id #1/B:41@CB idatm_type C3
atom id #1/B:42@N idatm_type Npl
atom id #1/B:42@CA idatm_type C3
atom id #1/B:42@C idatm_type C2
atom id #1/B:42@O idatm_type O2
atom id #1/B:42@CB idatm_type C3
atom id #1/B:43@N idatm_type Npl
atom id #1/B:43@CA idatm_type C3
atom id #1/B:43@C idatm_type C2
atom id #1/B:43@O idatm_type O2
atom id #1/B:43@CB idatm_type C3
atom id #1/B:44@N idatm_type Npl
atom id #1/B:44@CA idatm_type C3
atom id #1/B:44@C idatm_type C2
atom id #1/B:44@O idatm_type O2
atom id #1/B:44@CB idatm_type C3
atom id #1/B:45@N idatm_type Npl
atom id #1/B:45@CA idatm_type C3
atom id #1/B:45@C idatm_type C2
atom id #1/B:45@O idatm_type O2
atom id #1/B:46@N idatm_type Npl
atom id #1/B:46@CA idatm_type C3
atom id #1/B:46@C idatm_type C2
atom id #1/B:46@O idatm_type O2
atom id #1/B:46@CB idatm_type C3
atom id #1/B:47@N idatm_type Npl
atom id #1/B:47@CA idatm_type C3
atom id #1/B:47@C idatm_type C2
atom id #1/B:47@O idatm_type O2
atom id #1/B:47@CB idatm_type C3
atom id #1/B:48@N idatm_type Npl
atom id #1/B:48@CA idatm_type C3
atom id #1/B:48@C idatm_type C2
atom id #1/B:48@O idatm_type O2
atom id #1/B:48@CB idatm_type C3
atom id #1/B:49@N idatm_type Npl
atom id #1/B:49@CA idatm_type C3
atom id #1/B:49@C idatm_type C2
atom id #1/B:49@O idatm_type O2
atom id #1/B:49@CB idatm_type C3
atom id #1/B:50@N idatm_type Npl
atom id #1/B:50@CA idatm_type C3
atom id #1/B:50@C idatm_type C2
atom id #1/B:50@O idatm_type O2
atom id #1/B:50@CB idatm_type C3
atom id #1/B:51@N idatm_type Npl
atom id #1/B:51@CA idatm_type C3
atom id #1/B:51@C idatm_type C2
atom id #1/B:51@O idatm_type O2
atom id #1/B:52@N idatm_type Npl
atom id #1/B:52@CA idatm_type C3
atom id #1/B:52@C idatm_type C2
atom id #1/B:52@O idatm_type O2
atom id #1/B:52@CB idatm_type C3
atom id #1/B:53@N idatm_type Npl
atom id #1/B:53@CA idatm_type C3
atom id #1/B:53@C idatm_type C2
atom id #1/B:53@O idatm_type O2
atom id #1/B:53@CB idatm_type C3
atom id #1/B:54@N idatm_type Npl
atom id #1/B:54@CA idatm_type C3
atom id #1/B:54@C idatm_type C2
atom id #1/B:54@O idatm_type O2
atom id #1/B:54@CB idatm_type C3
atom id #1/B:55@N idatm_type Npl
atom id #1/B:55@CA idatm_type C3
atom id #1/B:55@C idatm_type C2
atom id #1/B:55@O idatm_type O2
atom id #1/B:55@CB idatm_type C3
atom id #1/B:56@N idatm_type Npl
atom id #1/B:56@CA idatm_type C3
atom id #1/B:56@C idatm_type C2
atom id #1/B:56@O idatm_type O2
atom id #1/B:56@CB idatm_type C3
atom id #1/B:57@N idatm_type Npl
atom id #1/B:57@CA idatm_type C3
atom id #1/B:57@C idatm_type C2
atom id #1/B:57@O idatm_type O2
atom id #1/B:57@CB idatm_type C3
atom id #1/B:58@N idatm_type Npl
atom id #1/B:58@CA idatm_type C3
atom id #1/B:58@C idatm_type C2
atom id #1/B:58@O idatm_type O2
atom id #1/B:58@CB idatm_type C3
atom id #1/B:59@N idatm_type Npl
atom id #1/B:59@CA idatm_type C3
atom id #1/B:59@C idatm_type C2
atom id #1/B:59@O idatm_type O2
atom id #1/B:59@CB idatm_type C3
atom id #1/B:60@N idatm_type Npl
atom id #1/B:60@CA idatm_type C3
atom id #1/B:60@C idatm_type C2
atom id #1/B:60@O idatm_type O2
atom id #1/B:60@CB idatm_type C3
atom id #1/B:61@N idatm_type Npl
atom id #1/B:61@CA idatm_type C3
atom id #1/B:61@C idatm_type C2
atom id #1/B:61@O idatm_type O2
atom id #1/B:61@CB idatm_type C3
atom id #1/B:62@N idatm_type Npl
atom id #1/B:62@CA idatm_type C3
atom id #1/B:62@C idatm_type C2
atom id #1/B:62@O idatm_type O2
atom id #1/B:62@CB idatm_type C3
atom id #1/B:63@N idatm_type Npl
atom id #1/B:63@CA idatm_type C3
atom id #1/B:63@C idatm_type C2
atom id #1/B:63@O idatm_type O2
atom id #1/B:63@CB idatm_type C3
atom id #1/B:64@N idatm_type Npl
atom id #1/B:64@CA idatm_type C3
atom id #1/B:64@C idatm_type C2
atom id #1/B:64@O idatm_type O2
atom id #1/B:64@CB idatm_type C3
atom id #1/B:65@N idatm_type Npl
atom id #1/B:65@CA idatm_type C3
atom id #1/B:65@C idatm_type C2
atom id #1/B:65@O idatm_type O2
atom id #1/B:65@CB idatm_type C3
atom id #1/B:66@N idatm_type Npl
atom id #1/B:66@CA idatm_type C3
atom id #1/B:66@C idatm_type C2
atom id #1/B:66@O idatm_type O2
atom id #1/B:66@CB idatm_type C3
atom id #1/B:67@N idatm_type Npl
atom id #1/B:67@CA idatm_type C3
atom id #1/B:67@C idatm_type C2
atom id #1/B:67@O idatm_type O2
atom id #1/B:67@CB idatm_type C3
atom id #1/B:68@N idatm_type Npl
atom id #1/B:68@CA idatm_type C3
atom id #1/B:68@C idatm_type C2
atom id #1/B:68@O idatm_type O2
atom id #1/B:68@CB idatm_type C3
atom id #1/B:69@N idatm_type Npl
atom id #1/B:69@CA idatm_type C3
atom id #1/B:69@C idatm_type C2
atom id #1/B:69@O idatm_type O2
atom id #1/B:69@CB idatm_type C3
atom id #1/B:70@N idatm_type Npl
atom id #1/B:70@CA idatm_type C3
atom id #1/B:70@C idatm_type C2
atom id #1/B:70@O idatm_type O2
atom id #1/B:70@CB idatm_type C3
atom id #1/B:71@N idatm_type Npl
atom id #1/B:71@CA idatm_type C3
atom id #1/B:71@C idatm_type C2
atom id #1/B:71@O idatm_type O2
atom id #1/B:71@CB idatm_type C3
atom id #1/B:72@N idatm_type Npl
atom id #1/B:72@CA idatm_type C3
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atom id #1/B:356@CA idatm_type C3
atom id #1/B:356@C idatm_type C2
atom id #1/B:356@O idatm_type O2
atom id #1/B:356@CB idatm_type C3
atom id #1/B:357@N idatm_type Npl
atom id #1/B:357@CA idatm_type C3
atom id #1/B:357@C idatm_type C2
atom id #1/B:357@O idatm_type O2
atom id #1/B:357@CB idatm_type C3
atom id #1/B:358@N idatm_type Npl
atom id #1/B:358@CA idatm_type C3
atom id #1/B:358@C idatm_type C2
atom id #1/B:358@O idatm_type O2
atom id #1/B:358@CB idatm_type C3
atom id #1/B:359@N idatm_type Npl
atom id #1/B:359@CA idatm_type C3
atom id #1/B:359@C idatm_type C2
atom id #1/B:359@O idatm_type O2
atom id #1/B:360@N idatm_type Npl
atom id #1/B:360@CA idatm_type C3
atom id #1/B:360@C idatm_type C2
atom id #1/B:360@O idatm_type O2
atom id #1/B:360@CB idatm_type C3
atom id #1/B:361@N idatm_type Npl
atom id #1/B:361@CA idatm_type C3
atom id #1/B:361@C idatm_type C2
atom id #1/B:361@O idatm_type O2
atom id #1/B:361@CB idatm_type C3
atom id #1/B:362@N idatm_type Npl
atom id #1/B:362@CA idatm_type C3
atom id #1/B:362@C idatm_type C2
atom id #1/B:362@O idatm_type O2
atom id #1/B:362@CB idatm_type C3
atom id #1/B:363@N idatm_type Npl
atom id #1/B:363@CA idatm_type C3
atom id #1/B:363@C idatm_type C2
atom id #1/B:363@O idatm_type O2
atom id #1/B:363@CB idatm_type C3
atom id #1/B:364@N idatm_type Npl
atom id #1/B:364@CA idatm_type C3
atom id #1/B:364@C idatm_type C2
atom id #1/B:364@O idatm_type O2
atom id #1/B:364@CB idatm_type C3
atom id #1/B:365@N idatm_type Npl
atom id #1/B:365@CA idatm_type C3
atom id #1/B:365@C idatm_type C2
atom id #1/B:365@O idatm_type O2
atom id #1/B:365@CB idatm_type C3
atom id #1/B:366@N idatm_type Npl
atom id #1/B:366@CA idatm_type C3
atom id #1/B:366@C idatm_type C2
atom id #1/B:366@O idatm_type O2
atom id #1/B:366@CB idatm_type C3
atom id #1/B:367@N idatm_type Npl
atom id #1/B:367@CA idatm_type C3
atom id #1/B:367@C idatm_type C2
atom id #1/B:367@O idatm_type O2
atom id #1/B:367@CB idatm_type C3
atom id #1/B:368@N idatm_type Npl
atom id #1/B:368@CA idatm_type C3
atom id #1/B:368@C idatm_type C2
atom id #1/B:368@O idatm_type O2
atom id #1/B:368@CB idatm_type C3
atom id #1/B:369@N idatm_type Npl
atom id #1/B:369@CA idatm_type C3
atom id #1/B:369@C idatm_type C2
atom id #1/B:369@O idatm_type O2
atom id #1/B:369@CB idatm_type C3
atom id #1/B:370@N idatm_type Npl
atom id #1/B:370@CA idatm_type C3
atom id #1/B:370@C idatm_type C2
atom id #1/B:370@O idatm_type O2
atom id #1/B:370@CB idatm_type C3
atom id #1/B:371@N idatm_type Npl
atom id #1/B:371@CA idatm_type C3
atom id #1/B:371@C idatm_type C2
atom id #1/B:371@O idatm_type O2
atom id #1/B:371@CB idatm_type C3
atom id #1/B:372@N idatm_type Npl
atom id #1/B:372@CA idatm_type C3
atom id #1/B:372@C idatm_type C2
atom id #1/B:372@O idatm_type O2
atom id #1/B:372@CB idatm_type C3
atom id #1/B:373@N idatm_type Npl
atom id #1/B:373@CA idatm_type C3
atom id #1/B:373@C idatm_type C2
atom id #1/B:373@O idatm_type O2
atom id #1/B:373@CB idatm_type C3
atom id #1/B:374@N idatm_type Npl
atom id #1/B:374@CA idatm_type C3
atom id #1/B:374@C idatm_type C2
atom id #1/B:374@O idatm_type O2
atom id #1/B:374@CB idatm_type C3
atom id #1/B:375@N idatm_type Npl
atom id #1/B:375@CA idatm_type C3
atom id #1/B:375@C idatm_type C2
atom id #1/B:375@O idatm_type O2
atom id #1/B:375@CB idatm_type C3
atom id #1/B:376@N idatm_type Npl
atom id #1/B:376@CA idatm_type C3
atom id #1/B:376@C idatm_type C2
atom id #1/B:376@O idatm_type O2
atom id #1/B:376@CB idatm_type C3
atom id #1/B:377@N idatm_type Npl
atom id #1/B:377@CA idatm_type C3
atom id #1/B:377@C idatm_type C2
atom id #1/B:377@O idatm_type O2
atom id #1/B:377@CB idatm_type C3
atom id #1/B:378@N idatm_type Npl
atom id #1/B:378@CA idatm_type C3
atom id #1/B:378@C idatm_type C2
atom id #1/B:378@O idatm_type O2
atom id #1/B:378@CB idatm_type C3
atom id #1/B:379@N idatm_type Npl
atom id #1/B:379@CA idatm_type C3
atom id #1/B:379@C idatm_type C2
atom id #1/B:379@O idatm_type O2
atom id #1/B:379@CB idatm_type C3
atom id #1/B:380@N idatm_type Npl
atom id #1/B:380@CA idatm_type C3
atom id #1/B:380@C idatm_type C2
atom id #1/B:380@O idatm_type O2
atom id #1/B:380@CB idatm_type C3
atom id #1/B:381@N idatm_type Npl
atom id #1/B:381@CA idatm_type C3
atom id #1/B:381@C idatm_type C2
atom id #1/B:381@O idatm_type O2
atom id #1/B:381@CB idatm_type C3
atom id #1/B:382@N idatm_type Npl
atom id #1/B:382@CA idatm_type C3
atom id #1/B:382@C idatm_type C2
atom id #1/B:382@O idatm_type O2
atom id #1/B:382@CB idatm_type C3
atom id #1/B:383@N idatm_type Npl
atom id #1/B:383@CA idatm_type C3
atom id #1/B:383@C idatm_type C2
atom id #1/B:383@O idatm_type O2
atom id #1/B:383@CB idatm_type C3
atom id #1/B:384@N idatm_type Npl
atom id #1/B:384@CA idatm_type C3
atom id #1/B:384@C idatm_type C2
atom id #1/B:384@O idatm_type O2
atom id #1/B:385@N idatm_type Npl
atom id #1/B:385@CA idatm_type C3
atom id #1/B:385@C idatm_type C2
atom id #1/B:385@O idatm_type O2
atom id #1/B:385@CB idatm_type C3
atom id #1/B:386@N idatm_type Npl
atom id #1/B:386@CA idatm_type C3
atom id #1/B:386@C idatm_type C2
atom id #1/B:386@O idatm_type O2
atom id #1/B:386@CB idatm_type C3
atom id #1/B:387@N idatm_type Npl
atom id #1/B:387@CA idatm_type C3
atom id #1/B:387@C idatm_type C2
atom id #1/B:387@O idatm_type O2
atom id #1/B:387@CB idatm_type C3
atom id #1/B:388@N idatm_type Npl
atom id #1/B:388@CA idatm_type C3
atom id #1/B:388@C idatm_type C2
atom id #1/B:388@O idatm_type O2
atom id #1/B:388@CB idatm_type C3
atom id #1/B:389@N idatm_type Npl
atom id #1/B:389@CA idatm_type C3
atom id #1/B:389@C idatm_type C2
atom id #1/B:389@O idatm_type O2
atom id #1/B:389@CB idatm_type C3
atom id #1/B:390@N idatm_type Npl
atom id #1/B:390@CA idatm_type C3
atom id #1/B:390@C idatm_type C2
atom id #1/B:390@O idatm_type O2
atom id #1/B:390@CB idatm_type C3
atom id #1/B:391@N idatm_type Npl
atom id #1/B:391@CA idatm_type C3
atom id #1/B:391@C idatm_type C2
atom id #1/B:391@O idatm_type O2
atom id #1/B:391@CB idatm_type C3
atom id #1/B:392@N idatm_type Npl
atom id #1/B:392@CA idatm_type C3
atom id #1/B:392@C idatm_type C2
atom id #1/B:392@O idatm_type O2
atom id #1/B:392@CB idatm_type C3
atom id #1/B:393@N idatm_type Npl
atom id #1/B:393@CA idatm_type C3
atom id #1/B:393@C idatm_type C2
atom id #1/B:393@O idatm_type O2
atom id #1/B:393@CB idatm_type C3
atom id #1/B:394@N idatm_type Npl
atom id #1/B:394@CA idatm_type C3
atom id #1/B:394@C idatm_type C2
atom id #1/B:394@O idatm_type O2
atom id #1/B:394@CB idatm_type C3
atom id #1/B:395@N idatm_type Npl
atom id #1/B:395@CA idatm_type C3
atom id #1/B:395@C idatm_type C2
atom id #1/B:395@O idatm_type O2
atom id #1/B:395@CB idatm_type C3
atom id #1/B:396@N idatm_type Npl
atom id #1/B:396@CA idatm_type C3
atom id #1/B:396@C idatm_type C2
atom id #1/B:396@O idatm_type O2
atom id #1/B:396@CB idatm_type C3
atom id #1/B:397@N idatm_type Npl
atom id #1/B:397@CA idatm_type C3
atom id #1/B:397@C idatm_type C2
atom id #1/B:397@O idatm_type O2
atom id #1/B:397@CB idatm_type C3
atom id #1/B:398@N idatm_type Npl
atom id #1/B:398@CA idatm_type C3
atom id #1/B:398@C idatm_type C2
atom id #1/B:398@O idatm_type O2
atom id #1/B:398@CB idatm_type C3
atom id #1/B:399@N idatm_type Npl
atom id #1/B:399@CA idatm_type C3
atom id #1/B:399@C idatm_type C2
atom id #1/B:399@O idatm_type O2
atom id #1/B:399@CB idatm_type C3
atom id #1/B:400@N idatm_type Npl
atom id #1/B:400@CA idatm_type C3
atom id #1/B:400@C idatm_type C2
atom id #1/B:400@O idatm_type O2
atom id #1/B:400@CB idatm_type C3
atom id #1/B:401@N idatm_type Npl
atom id #1/B:401@CA idatm_type C3
atom id #1/B:401@C idatm_type C2
atom id #1/B:401@O idatm_type O2
atom id #1/B:401@CB idatm_type C3
atom id #1/B:402@N idatm_type Npl
atom id #1/B:402@CA idatm_type C3
atom id #1/B:402@C idatm_type C2
atom id #1/B:402@O idatm_type O2
atom id #1/B:402@CB idatm_type C3
atom id #1/B:403@N idatm_type Npl
atom id #1/B:403@CA idatm_type C3
atom id #1/B:403@C idatm_type C2
atom id #1/B:403@O idatm_type O2
atom id #1/B:403@CB idatm_type C3
atom id #1/B:404@N idatm_type Npl
atom id #1/B:404@CA idatm_type C3
atom id #1/B:404@C idatm_type C2
atom id #1/B:404@O idatm_type O2
atom id #1/B:404@CB idatm_type C3
atom id #1/B:405@N idatm_type Npl
atom id #1/B:405@CA idatm_type C3
atom id #1/B:405@C idatm_type C2
atom id #1/B:405@O idatm_type O2
atom id #1/B:405@CB idatm_type C3
atom id #1/B:406@N idatm_type Npl
atom id #1/B:406@CA idatm_type C3
atom id #1/B:406@C idatm_type C2
atom id #1/B:406@O idatm_type O2
atom id #1/B:406@CB idatm_type C3
atom id #1/B:407@N idatm_type Npl
atom id #1/B:407@CA idatm_type C3
atom id #1/B:407@C idatm_type C2
atom id #1/B:407@O idatm_type O2
atom id #1/B:407@CB idatm_type C3
atom id #1/B:408@N idatm_type Npl
atom id #1/B:408@CA idatm_type C3
atom id #1/B:408@C idatm_type C2
atom id #1/B:408@O idatm_type O2
atom id #1/B:408@CB idatm_type C3
atom id #1/B:409@N idatm_type Npl
atom id #1/B:409@CA idatm_type C3
atom id #1/B:409@C idatm_type C2
atom id #1/B:409@O idatm_type O2
atom id #1/B:409@CB idatm_type C3
atom id #1/B:410@N idatm_type Npl
atom id #1/B:410@CA idatm_type C3
atom id #1/B:410@C idatm_type C2
atom id #1/B:410@O idatm_type O2
atom id #1/B:410@CB idatm_type C3
atom id #1/B:411@N idatm_type Npl
atom id #1/B:411@CA idatm_type C3
atom id #1/B:411@C idatm_type C2
atom id #1/B:411@O idatm_type O2
atom id #1/B:411@CB idatm_type C3
atom id #1/B:412@N idatm_type Npl
atom id #1/B:412@CA idatm_type C3
atom id #1/B:412@C idatm_type C2
atom id #1/B:412@O idatm_type O2
atom id #1/B:412@CB idatm_type C3
atom id #1/B:413@N idatm_type Npl
atom id #1/B:413@CA idatm_type C3
atom id #1/B:413@C idatm_type C2
atom id #1/B:413@O idatm_type O2
atom id #1/B:413@CB idatm_type C3
atom id #1/B:414@N idatm_type Npl
atom id #1/B:414@CA idatm_type C3
atom id #1/B:414@C idatm_type C2
atom id #1/B:414@O idatm_type O2
atom id #1/B:414@CB idatm_type C3
atom id #1/B:415@N idatm_type Npl
atom id #1/B:415@CA idatm_type C3
atom id #1/B:415@C idatm_type C2
atom id #1/B:415@O idatm_type O2
atom id #1/B:415@CB idatm_type C3
atom id #1/B:416@N idatm_type Npl
atom id #1/B:416@CA idatm_type C3
atom id #1/B:416@C idatm_type C2
atom id #1/B:416@O idatm_type O2
atom id #1/B:416@CB idatm_type C3
atom id #1/B:417@N idatm_type Npl
atom id #1/B:417@CA idatm_type C3
atom id #1/B:417@C idatm_type C2
atom id #1/B:417@O idatm_type O2
atom id #1/B:417@CB idatm_type C3
atom id #1/B:418@N idatm_type Npl
atom id #1/B:418@CA idatm_type C3
atom id #1/B:418@C idatm_type C2
atom id #1/B:418@O idatm_type O2
atom id #1/B:418@CB idatm_type C3
atom id #1/B:419@N idatm_type Npl
atom id #1/B:419@CA idatm_type C3
atom id #1/B:419@C idatm_type C2
atom id #1/B:419@O idatm_type O2
atom id #1/B:419@CB idatm_type C3
atom id #1/B:420@N idatm_type Npl
atom id #1/B:420@CA idatm_type C3
atom id #1/B:420@C idatm_type C2
atom id #1/B:420@O idatm_type O2
atom id #1/B:420@CB idatm_type C3
atom id #1/B:421@N idatm_type Npl
atom id #1/B:421@CA idatm_type C3
atom id #1/B:421@C idatm_type C2
atom id #1/B:421@O idatm_type O2
atom id #1/B:421@CB idatm_type C3
atom id #1/B:422@N idatm_type Npl
atom id #1/B:422@CA idatm_type C3
atom id #1/B:422@C idatm_type C2
atom id #1/B:422@O idatm_type O2
atom id #1/B:422@CB idatm_type C3
atom id #1/B:423@N idatm_type Npl
atom id #1/B:423@CA idatm_type C3
atom id #1/B:423@C idatm_type C2
atom id #1/B:423@O idatm_type O2
atom id #1/B:423@CB idatm_type C3
atom id #1/B:424@N idatm_type Npl
atom id #1/B:424@CA idatm_type C3
atom id #1/B:424@C idatm_type C2
atom id #1/B:424@O idatm_type O2
atom id #1/B:424@CB idatm_type C3
atom id #1/B:425@N idatm_type Npl
atom id #1/B:425@CA idatm_type C3
atom id #1/B:425@C idatm_type C2
atom id #1/B:425@O idatm_type O2
atom id #1/B:425@CB idatm_type C3
atom id #1/B:426@N idatm_type Npl
atom id #1/B:426@CA idatm_type C3
atom id #1/B:426@C idatm_type C2
atom id #1/B:426@O idatm_type O2
atom id #1/B:426@CB idatm_type C3
atom id #1/B:427@N idatm_type Npl
atom id #1/B:427@CA idatm_type C3
atom id #1/B:427@C idatm_type C2
atom id #1/B:427@O idatm_type O2
atom id #1/B:427@CB idatm_type C3
> info atoms #1/C
atom id #1/C:4@O5' idatm_type O3
atom id #1/C:4@C5' idatm_type C3
atom id #1/C:4@C4' idatm_type C3
atom id #1/C:4@O4' idatm_type O3
atom id #1/C:4@C3' idatm_type C3
atom id #1/C:4@O3' idatm_type O3
atom id #1/C:4@C2' idatm_type C3
atom id #1/C:4@O2' idatm_type O3
atom id #1/C:4@C1' idatm_type C3
atom id #1/C:4@N9 idatm_type Npl
atom id #1/C:4@C8 idatm_type Car
atom id #1/C:4@N7 idatm_type N2
atom id #1/C:4@C5 idatm_type Car
atom id #1/C:4@C6 idatm_type Car
atom id #1/C:4@N6 idatm_type Npl
atom id #1/C:4@N1 idatm_type N2
atom id #1/C:4@C2 idatm_type Car
atom id #1/C:4@N3 idatm_type N2
atom id #1/C:4@C4 idatm_type Car
atom id #1/C:5@P idatm_type Pac
atom id #1/C:5@OP1 idatm_type O3-
atom id #1/C:5@OP2 idatm_type O3-
atom id #1/C:5@O5' idatm_type O3
atom id #1/C:5@C5' idatm_type C3
atom id #1/C:5@C4' idatm_type C3
atom id #1/C:5@O4' idatm_type O3
atom id #1/C:5@C3' idatm_type C3
atom id #1/C:5@O3' idatm_type O3
atom id #1/C:5@C2' idatm_type C3
atom id #1/C:5@O2' idatm_type O3
atom id #1/C:5@C1' idatm_type C3
atom id #1/C:5@N9 idatm_type Npl
atom id #1/C:5@C8 idatm_type Car
atom id #1/C:5@N7 idatm_type N2
atom id #1/C:5@C5 idatm_type Car
atom id #1/C:5@C6 idatm_type C2
atom id #1/C:5@O6 idatm_type O2
atom id #1/C:5@N1 idatm_type Npl
atom id #1/C:5@C2 idatm_type C2
atom id #1/C:5@N2 idatm_type Npl
atom id #1/C:5@N3 idatm_type N2
atom id #1/C:5@C4 idatm_type Car
atom id #1/C:6@P idatm_type Pac
atom id #1/C:6@OP1 idatm_type O3-
atom id #1/C:6@OP2 idatm_type O3-
atom id #1/C:6@O5' idatm_type O3
atom id #1/C:6@C5' idatm_type C3
atom id #1/C:6@C4' idatm_type C3
atom id #1/C:6@O4' idatm_type O3
atom id #1/C:6@C3' idatm_type C3
atom id #1/C:6@O3' idatm_type O3
atom id #1/C:6@C2' idatm_type C3
atom id #1/C:6@O2' idatm_type O3
atom id #1/C:6@C1' idatm_type C3
atom id #1/C:6@N9 idatm_type Npl
atom id #1/C:6@C8 idatm_type Car
atom id #1/C:6@N7 idatm_type N2
atom id #1/C:6@C5 idatm_type Car
atom id #1/C:6@C6 idatm_type Car
atom id #1/C:6@N6 idatm_type Npl
atom id #1/C:6@N1 idatm_type N2
atom id #1/C:6@C2 idatm_type Car
atom id #1/C:6@N3 idatm_type N2
atom id #1/C:6@C4 idatm_type Car
atom id #1/C:7@P idatm_type Pac
atom id #1/C:7@OP1 idatm_type O3-
atom id #1/C:7@OP2 idatm_type O3-
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atom id #1/C:26@P idatm_type Pac
atom id #1/C:26@OP1 idatm_type O3-
atom id #1/C:26@OP2 idatm_type O3-
atom id #1/C:26@O5' idatm_type O3
atom id #1/C:26@C5' idatm_type C3
atom id #1/C:26@C4' idatm_type C3
atom id #1/C:26@O4' idatm_type O3
atom id #1/C:26@C3' idatm_type C3
atom id #1/C:26@O3' idatm_type O3
atom id #1/C:26@C2' idatm_type C3
atom id #1/C:26@O2' idatm_type O3
atom id #1/C:26@C1' idatm_type C3
atom id #1/C:26@N9 idatm_type Npl
atom id #1/C:26@C8 idatm_type Car
atom id #1/C:26@N7 idatm_type N2
atom id #1/C:26@C5 idatm_type Car
atom id #1/C:26@C6 idatm_type Car
atom id #1/C:26@N6 idatm_type Npl
atom id #1/C:26@N1 idatm_type N2
atom id #1/C:26@C2 idatm_type Car
atom id #1/C:26@N3 idatm_type N2
atom id #1/C:26@C4 idatm_type Car
atom id #1/C:27@P idatm_type Pac
atom id #1/C:27@OP1 idatm_type O3-
atom id #1/C:27@OP2 idatm_type O3-
atom id #1/C:27@O5' idatm_type O3
atom id #1/C:27@C5' idatm_type C3
atom id #1/C:27@C4' idatm_type C3
atom id #1/C:27@O4' idatm_type O3
atom id #1/C:27@C3' idatm_type C3
atom id #1/C:27@O3' idatm_type O3
atom id #1/C:27@C2' idatm_type C3
atom id #1/C:27@O2' idatm_type O3
atom id #1/C:27@C1' idatm_type C3
atom id #1/C:27@N9 idatm_type Npl
atom id #1/C:27@C8 idatm_type Car
atom id #1/C:27@N7 idatm_type N2
atom id #1/C:27@C5 idatm_type Car
atom id #1/C:27@C6 idatm_type Car
atom id #1/C:27@N6 idatm_type Npl
atom id #1/C:27@N1 idatm_type N2
atom id #1/C:27@C2 idatm_type Car
atom id #1/C:27@N3 idatm_type N2
atom id #1/C:27@C4 idatm_type Car
atom id #1/C:28@P idatm_type Pac
atom id #1/C:28@OP1 idatm_type O3-
atom id #1/C:28@OP2 idatm_type O3-
atom id #1/C:28@O5' idatm_type O3
atom id #1/C:28@C5' idatm_type C3
atom id #1/C:28@C4' idatm_type C3
atom id #1/C:28@O4' idatm_type O3
atom id #1/C:28@C3' idatm_type C3
atom id #1/C:28@O3' idatm_type O3
atom id #1/C:28@C2' idatm_type C3
atom id #1/C:28@O2' idatm_type O3
atom id #1/C:28@C1' idatm_type C3
atom id #1/C:28@N9 idatm_type Npl
atom id #1/C:28@C8 idatm_type Car
atom id #1/C:28@N7 idatm_type N2
atom id #1/C:28@C5 idatm_type Car
atom id #1/C:28@C6 idatm_type Car
atom id #1/C:28@N6 idatm_type Npl
atom id #1/C:28@N1 idatm_type N2
atom id #1/C:28@C2 idatm_type Car
atom id #1/C:28@N3 idatm_type N2
atom id #1/C:28@C4 idatm_type Car
atom id #1/C:29@P idatm_type Pac
atom id #1/C:29@OP1 idatm_type O3-
atom id #1/C:29@OP2 idatm_type O3-
atom id #1/C:29@O5' idatm_type O3
atom id #1/C:29@C5' idatm_type C3
atom id #1/C:29@C4' idatm_type C3
atom id #1/C:29@O4' idatm_type O3
atom id #1/C:29@C3' idatm_type C3
atom id #1/C:29@O3' idatm_type O3
atom id #1/C:29@C2' idatm_type C3
atom id #1/C:29@O2' idatm_type O3
atom id #1/C:29@C1' idatm_type C3
atom id #1/C:29@N1 idatm_type Npl
atom id #1/C:29@C2 idatm_type C2
atom id #1/C:29@O2 idatm_type O2
atom id #1/C:29@N3 idatm_type N2
atom id #1/C:29@C4 idatm_type C2
atom id #1/C:29@N4 idatm_type Npl
atom id #1/C:29@C5 idatm_type C2
atom id #1/C:29@C6 idatm_type C2
atom id #1/C:30@P idatm_type Pac
atom id #1/C:30@OP1 idatm_type O3-
atom id #1/C:30@OP2 idatm_type O3-
atom id #1/C:30@O5' idatm_type O3
atom id #1/C:30@C5' idatm_type C3
atom id #1/C:30@C4' idatm_type C3
atom id #1/C:30@O4' idatm_type O3
atom id #1/C:30@C3' idatm_type C3
atom id #1/C:30@O3' idatm_type O3
atom id #1/C:30@C2' idatm_type C3
atom id #1/C:30@O2' idatm_type O3
atom id #1/C:30@C1' idatm_type C3
atom id #1/C:30@N1 idatm_type Npl
atom id #1/C:30@C2 idatm_type C2
atom id #1/C:30@O2 idatm_type O2
atom id #1/C:30@N3 idatm_type Npl
atom id #1/C:30@C4 idatm_type C2
atom id #1/C:30@O4 idatm_type O2
atom id #1/C:30@C5 idatm_type C2
atom id #1/C:30@C6 idatm_type C2
atom id #1/C:31@P idatm_type Pac
atom id #1/C:31@OP1 idatm_type O3-
atom id #1/C:31@OP2 idatm_type O3-
atom id #1/C:31@O5' idatm_type O3
atom id #1/C:31@C5' idatm_type C3
atom id #1/C:31@C4' idatm_type C3
atom id #1/C:31@O4' idatm_type O3
atom id #1/C:31@C3' idatm_type C3
atom id #1/C:31@O3' idatm_type O3
atom id #1/C:31@C2' idatm_type C3
atom id #1/C:31@O2' idatm_type O3
atom id #1/C:31@C1' idatm_type C3
atom id #1/C:31@N9 idatm_type Npl
atom id #1/C:31@C8 idatm_type Car
atom id #1/C:31@N7 idatm_type N2
atom id #1/C:31@C5 idatm_type Car
atom id #1/C:31@C6 idatm_type C2
atom id #1/C:31@O6 idatm_type O2
atom id #1/C:31@N1 idatm_type Npl
atom id #1/C:31@C2 idatm_type C2
atom id #1/C:31@N2 idatm_type Npl
atom id #1/C:31@N3 idatm_type N2
atom id #1/C:31@C4 idatm_type Car
atom id #1/C:32@P idatm_type Pac
atom id #1/C:32@OP1 idatm_type O3-
atom id #1/C:32@OP2 idatm_type O3-
atom id #1/C:32@O5' idatm_type O3
atom id #1/C:32@C5' idatm_type C3
atom id #1/C:32@C4' idatm_type C3
atom id #1/C:32@O4' idatm_type O3
atom id #1/C:32@C3' idatm_type C3
atom id #1/C:32@O3' idatm_type O3
atom id #1/C:32@C2' idatm_type C3
atom id #1/C:32@O2' idatm_type O3
atom id #1/C:32@C1' idatm_type C3
atom id #1/C:32@N9 idatm_type Npl
atom id #1/C:32@C8 idatm_type Car
atom id #1/C:32@N7 idatm_type N2
atom id #1/C:32@C5 idatm_type Car
atom id #1/C:32@C6 idatm_type Car
atom id #1/C:32@N6 idatm_type Npl
atom id #1/C:32@N1 idatm_type N2
atom id #1/C:32@C2 idatm_type Car
atom id #1/C:32@N3 idatm_type N2
atom id #1/C:32@C4 idatm_type Car
atom id #1/C:33@P idatm_type Pac
atom id #1/C:33@OP1 idatm_type O3-
atom id #1/C:33@OP2 idatm_type O3-
atom id #1/C:33@O5' idatm_type O3
atom id #1/C:33@C5' idatm_type C3
atom id #1/C:33@C4' idatm_type C3
atom id #1/C:33@O4' idatm_type O3
atom id #1/C:33@C3' idatm_type C3
atom id #1/C:33@O3' idatm_type O3
atom id #1/C:33@C2' idatm_type C3
atom id #1/C:33@O2' idatm_type O3
atom id #1/C:33@C1' idatm_type C3
atom id #1/C:33@N9 idatm_type Npl
atom id #1/C:33@C8 idatm_type Car
atom id #1/C:33@N7 idatm_type N2
atom id #1/C:33@C5 idatm_type Car
atom id #1/C:33@C6 idatm_type Car
atom id #1/C:33@N6 idatm_type Npl
atom id #1/C:33@N1 idatm_type N2
atom id #1/C:33@C2 idatm_type Car
atom id #1/C:33@N3 idatm_type N2
atom id #1/C:33@C4 idatm_type Car
> info atoms #2/B
atom id #2/B:4@H5T idatm_type H
atom id #2/B:4@O5' idatm_type O3
atom id #2/B:4@C5' idatm_type C3
atom id #2/B:4@H5' idatm_type HC
atom id #2/B:4@H5'' idatm_type HC
atom id #2/B:4@C4' idatm_type C3
atom id #2/B:4@H4' idatm_type HC
atom id #2/B:4@O4' idatm_type O3
atom id #2/B:4@C1' idatm_type C3
atom id #2/B:4@H1' idatm_type HC
atom id #2/B:4@N9 idatm_type Npl
atom id #2/B:4@C4 idatm_type Car
atom id #2/B:4@N3 idatm_type N2
atom id #2/B:4@C2 idatm_type Car
atom id #2/B:4@H2 idatm_type HC
atom id #2/B:4@N1 idatm_type N2
atom id #2/B:4@C6 idatm_type Car
atom id #2/B:4@N6 idatm_type Npl
atom id #2/B:4@H61 idatm_type H
atom id #2/B:4@H62 idatm_type H
atom id #2/B:4@C5 idatm_type Car
atom id #2/B:4@N7 idatm_type N2
atom id #2/B:4@C8 idatm_type Car
atom id #2/B:4@H8 idatm_type HC
atom id #2/B:4@C2' idatm_type C3
atom id #2/B:4@H2' idatm_type HC
atom id #2/B:4@O2' idatm_type O3
atom id #2/B:4@HO2' idatm_type H
atom id #2/B:4@C3' idatm_type C3
atom id #2/B:4@H3' idatm_type HC
atom id #2/B:4@O3' idatm_type O3
atom id #2/B:5@P idatm_type Pac
atom id #2/B:5@OP1 idatm_type O3-
atom id #2/B:5@OP2 idatm_type O3-
atom id #2/B:5@O5' idatm_type O3
atom id #2/B:5@C5' idatm_type C3
atom id #2/B:5@H5' idatm_type HC
atom id #2/B:5@H5'' idatm_type HC
atom id #2/B:5@C4' idatm_type C3
atom id #2/B:5@H4' idatm_type HC
atom id #2/B:5@O4' idatm_type O3
atom id #2/B:5@C1' idatm_type C3
atom id #2/B:5@H1' idatm_type HC
atom id #2/B:5@N9 idatm_type Npl
atom id #2/B:5@C4 idatm_type Car
atom id #2/B:5@N3 idatm_type N2
atom id #2/B:5@C2 idatm_type C2
atom id #2/B:5@N2 idatm_type Npl
atom id #2/B:5@H21 idatm_type H
atom id #2/B:5@H22 idatm_type H
atom id #2/B:5@N1 idatm_type Npl
atom id #2/B:5@H1 idatm_type H
atom id #2/B:5@C6 idatm_type C2
atom id #2/B:5@O6 idatm_type O2
atom id #2/B:5@C5 idatm_type Car
atom id #2/B:5@N7 idatm_type N2
atom id #2/B:5@C8 idatm_type Car
atom id #2/B:5@H8 idatm_type HC
atom id #2/B:5@C2' idatm_type C3
atom id #2/B:5@H2' idatm_type HC
atom id #2/B:5@O2' idatm_type O3
atom id #2/B:5@HO2' idatm_type H
atom id #2/B:5@C3' idatm_type C3
atom id #2/B:5@H3' idatm_type HC
atom id #2/B:5@O3' idatm_type O3
atom id #2/B:6@P idatm_type Pac
atom id #2/B:6@OP1 idatm_type O3-
atom id #2/B:6@OP2 idatm_type O3-
atom id #2/B:6@O5' idatm_type O3
atom id #2/B:6@C5' idatm_type C3
atom id #2/B:6@H5' idatm_type HC
atom id #2/B:6@H5'' idatm_type HC
atom id #2/B:6@C4' idatm_type C3
atom id #2/B:6@H4' idatm_type HC
atom id #2/B:6@O4' idatm_type O3
atom id #2/B:6@C1' idatm_type C3
atom id #2/B:6@H1' idatm_type HC
atom id #2/B:6@N9 idatm_type Npl
atom id #2/B:6@C4 idatm_type Car
atom id #2/B:6@N3 idatm_type N2
atom id #2/B:6@C2 idatm_type Car
atom id #2/B:6@H2 idatm_type HC
atom id #2/B:6@N1 idatm_type N2
atom id #2/B:6@C6 idatm_type Car
atom id #2/B:6@N6 idatm_type Npl
atom id #2/B:6@H61 idatm_type H
atom id #2/B:6@H62 idatm_type H
atom id #2/B:6@C5 idatm_type Car
atom id #2/B:6@N7 idatm_type N2
atom id #2/B:6@C8 idatm_type Car
atom id #2/B:6@H8 idatm_type HC
atom id #2/B:6@C2' idatm_type C3
atom id #2/B:6@H2' idatm_type HC
atom id #2/B:6@O2' idatm_type O3
atom id #2/B:6@HO2' idatm_type H
atom id #2/B:6@C3' idatm_type C3
atom id #2/B:6@H3' idatm_type HC
atom id #2/B:6@O3' idatm_type O3
atom id #2/B:7@P idatm_type Pac
atom id #2/B:7@OP1 idatm_type O3-
atom id #2/B:7@OP2 idatm_type O3-
atom id #2/B:7@O5' idatm_type O3
atom id #2/B:7@C5' idatm_type C3
atom id #2/B:7@H5' idatm_type HC
atom id #2/B:7@H5'' idatm_type HC
atom id #2/B:7@C4' idatm_type C3
atom id #2/B:7@H4' idatm_type HC
atom id #2/B:7@O4' idatm_type O3
atom id #2/B:7@C1' idatm_type C3
atom id #2/B:7@H1' idatm_type HC
atom id #2/B:7@N1 idatm_type Npl
atom id #2/B:7@C6 idatm_type C2
atom id #2/B:7@H6 idatm_type HC
atom id #2/B:7@C2 idatm_type C2
atom id #2/B:7@O2 idatm_type O2
atom id #2/B:7@N3 idatm_type Npl
atom id #2/B:7@H3 idatm_type H
atom id #2/B:7@C4 idatm_type C2
atom id #2/B:7@O4 idatm_type O2
atom id #2/B:7@C5 idatm_type C2
atom id #2/B:7@H5 idatm_type HC
atom id #2/B:7@C2' idatm_type C3
atom id #2/B:7@H2' idatm_type HC
atom id #2/B:7@O2' idatm_type O3
atom id #2/B:7@HO2' idatm_type H
atom id #2/B:7@C3' idatm_type C3
atom id #2/B:7@H3' idatm_type HC
atom id #2/B:7@O3' idatm_type O3
atom id #2/B:8@P idatm_type Pac
atom id #2/B:8@OP1 idatm_type O3-
atom id #2/B:8@OP2 idatm_type O3-
atom id #2/B:8@O5' idatm_type O3
atom id #2/B:8@C5' idatm_type C3
atom id #2/B:8@H5' idatm_type HC
atom id #2/B:8@H5'' idatm_type HC
atom id #2/B:8@C4' idatm_type C3
atom id #2/B:8@H4' idatm_type HC
atom id #2/B:8@O4' idatm_type O3
atom id #2/B:8@C1' idatm_type C3
atom id #2/B:8@H1' idatm_type HC
atom id #2/B:8@N1 idatm_type Npl
atom id #2/B:8@C6 idatm_type C2
atom id #2/B:8@H6 idatm_type HC
atom id #2/B:8@C2 idatm_type C2
atom id #2/B:8@O2 idatm_type O2
atom id #2/B:8@N3 idatm_type Npl
atom id #2/B:8@H3 idatm_type H
atom id #2/B:8@C4 idatm_type C2
atom id #2/B:8@O4 idatm_type O2
atom id #2/B:8@C5 idatm_type C2
atom id #2/B:8@H5 idatm_type HC
atom id #2/B:8@C2' idatm_type C3
atom id #2/B:8@H2' idatm_type HC
atom id #2/B:8@O2' idatm_type O3
atom id #2/B:8@HO2' idatm_type H
atom id #2/B:8@C3' idatm_type C3
atom id #2/B:8@H3' idatm_type HC
atom id #2/B:8@O3' idatm_type O3
atom id #2/B:9@P idatm_type Pac
atom id #2/B:9@OP1 idatm_type O3-
atom id #2/B:9@OP2 idatm_type O3-
atom id #2/B:9@O5' idatm_type O3
atom id #2/B:9@C5' idatm_type C3
atom id #2/B:9@H5' idatm_type HC
atom id #2/B:9@H5'' idatm_type HC
atom id #2/B:9@C4' idatm_type C3
atom id #2/B:9@H4' idatm_type HC
atom id #2/B:9@O4' idatm_type O3
atom id #2/B:9@C1' idatm_type C3
atom id #2/B:9@H1' idatm_type HC
atom id #2/B:9@N1 idatm_type Npl
atom id #2/B:9@C6 idatm_type C2
atom id #2/B:9@H6 idatm_type HC
atom id #2/B:9@C2 idatm_type C2
atom id #2/B:9@O2 idatm_type O2
atom id #2/B:9@N3 idatm_type N2
atom id #2/B:9@C4 idatm_type C2
atom id #2/B:9@N4 idatm_type Npl
atom id #2/B:9@H41 idatm_type H
atom id #2/B:9@H42 idatm_type H
atom id #2/B:9@C5 idatm_type C2
atom id #2/B:9@H5 idatm_type HC
atom id #2/B:9@C2' idatm_type C3
atom id #2/B:9@H2' idatm_type HC
atom id #2/B:9@O2' idatm_type O3
atom id #2/B:9@HO2' idatm_type H
atom id #2/B:9@C3' idatm_type C3
atom id #2/B:9@H3' idatm_type HC
atom id #2/B:9@O3' idatm_type O3
atom id #2/B:10@P idatm_type Pac
atom id #2/B:10@OP1 idatm_type O3-
atom id #2/B:10@OP2 idatm_type O3-
atom id #2/B:10@O5' idatm_type O3
atom id #2/B:10@C5' idatm_type C3
atom id #2/B:10@H5' idatm_type HC
atom id #2/B:10@H5'' idatm_type HC
atom id #2/B:10@C4' idatm_type C3
atom id #2/B:10@H4' idatm_type HC
atom id #2/B:10@O4' idatm_type O3
atom id #2/B:10@C1' idatm_type C3
atom id #2/B:10@H1' idatm_type HC
atom id #2/B:10@N1 idatm_type Npl
atom id #2/B:10@C6 idatm_type C2
atom id #2/B:10@H6 idatm_type HC
atom id #2/B:10@C2 idatm_type C2
atom id #2/B:10@O2 idatm_type O2
atom id #2/B:10@N3 idatm_type N2
atom id #2/B:10@C4 idatm_type C2
atom id #2/B:10@N4 idatm_type Npl
atom id #2/B:10@H41 idatm_type H
atom id #2/B:10@H42 idatm_type H
atom id #2/B:10@C5 idatm_type C2
atom id #2/B:10@H5 idatm_type HC
atom id #2/B:10@C2' idatm_type C3
atom id #2/B:10@H2' idatm_type HC
atom id #2/B:10@O2' idatm_type O3
atom id #2/B:10@HO2' idatm_type H
atom id #2/B:10@C3' idatm_type C3
atom id #2/B:10@H3' idatm_type HC
atom id #2/B:10@O3' idatm_type O3
atom id #2/B:11@P idatm_type Pac
atom id #2/B:11@OP1 idatm_type O3-
atom id #2/B:11@OP2 idatm_type O3-
atom id #2/B:11@O5' idatm_type O3
atom id #2/B:11@C5' idatm_type C3
atom id #2/B:11@H5' idatm_type HC
atom id #2/B:11@H5'' idatm_type HC
atom id #2/B:11@C4' idatm_type C3
atom id #2/B:11@H4' idatm_type HC
atom id #2/B:11@O4' idatm_type O3
atom id #2/B:11@C1' idatm_type C3
atom id #2/B:11@H1' idatm_type HC
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atom id #2/B:24@P idatm_type Pac
atom id #2/B:24@OP1 idatm_type O3-
atom id #2/B:24@OP2 idatm_type O3-
atom id #2/B:24@O5' idatm_type O3
atom id #2/B:24@C5' idatm_type C3
atom id #2/B:24@H5' idatm_type HC
atom id #2/B:24@H5'' idatm_type HC
atom id #2/B:24@C4' idatm_type C3
atom id #2/B:24@H4' idatm_type HC
atom id #2/B:24@O4' idatm_type O3
atom id #2/B:24@C1' idatm_type C3
atom id #2/B:24@H1' idatm_type HC
atom id #2/B:24@N9 idatm_type Npl
atom id #2/B:24@C4 idatm_type Car
atom id #2/B:24@N3 idatm_type N2
atom id #2/B:24@C2 idatm_type Car
atom id #2/B:24@H2 idatm_type HC
atom id #2/B:24@N1 idatm_type N2
atom id #2/B:24@C6 idatm_type Car
atom id #2/B:24@N6 idatm_type Npl
atom id #2/B:24@H61 idatm_type H
atom id #2/B:24@H62 idatm_type H
atom id #2/B:24@C5 idatm_type Car
atom id #2/B:24@N7 idatm_type N2
atom id #2/B:24@C8 idatm_type Car
atom id #2/B:24@H8 idatm_type HC
atom id #2/B:24@C2' idatm_type C3
atom id #2/B:24@H2' idatm_type HC
atom id #2/B:24@O2' idatm_type O3
atom id #2/B:24@HO2' idatm_type H
atom id #2/B:24@C3' idatm_type C3
atom id #2/B:24@H3' idatm_type HC
atom id #2/B:24@O3' idatm_type O3
atom id #2/B:25@P idatm_type Pac
atom id #2/B:25@OP1 idatm_type O3-
atom id #2/B:25@OP2 idatm_type O3-
atom id #2/B:25@O5' idatm_type O3
atom id #2/B:25@C5' idatm_type C3
atom id #2/B:25@H5' idatm_type HC
atom id #2/B:25@H5'' idatm_type HC
atom id #2/B:25@C4' idatm_type C3
atom id #2/B:25@H4' idatm_type HC
atom id #2/B:25@O4' idatm_type O3
atom id #2/B:25@C1' idatm_type C3
atom id #2/B:25@H1' idatm_type HC
atom id #2/B:25@N9 idatm_type Npl
atom id #2/B:25@C4 idatm_type Car
atom id #2/B:25@N3 idatm_type N2
atom id #2/B:25@C2 idatm_type Car
atom id #2/B:25@H2 idatm_type HC
atom id #2/B:25@N1 idatm_type N2
atom id #2/B:25@C6 idatm_type Car
atom id #2/B:25@N6 idatm_type Npl
atom id #2/B:25@H61 idatm_type H
atom id #2/B:25@H62 idatm_type H
atom id #2/B:25@C5 idatm_type Car
atom id #2/B:25@N7 idatm_type N2
atom id #2/B:25@C8 idatm_type Car
atom id #2/B:25@H8 idatm_type HC
atom id #2/B:25@C2' idatm_type C3
atom id #2/B:25@H2' idatm_type HC
atom id #2/B:25@O2' idatm_type O3
atom id #2/B:25@HO2' idatm_type H
atom id #2/B:25@C3' idatm_type C3
atom id #2/B:25@H3' idatm_type HC
atom id #2/B:25@O3' idatm_type O3
atom id #2/B:26@P idatm_type Pac
atom id #2/B:26@OP1 idatm_type O3-
atom id #2/B:26@OP2 idatm_type O3-
atom id #2/B:26@O5' idatm_type O3
atom id #2/B:26@C5' idatm_type C3
atom id #2/B:26@H5' idatm_type HC
atom id #2/B:26@H5'' idatm_type HC
atom id #2/B:26@C4' idatm_type C3
atom id #2/B:26@H4' idatm_type HC
atom id #2/B:26@O4' idatm_type O3
atom id #2/B:26@C1' idatm_type C3
atom id #2/B:26@H1' idatm_type HC
atom id #2/B:26@N9 idatm_type Npl
atom id #2/B:26@C4 idatm_type Car
atom id #2/B:26@N3 idatm_type N2
atom id #2/B:26@C2 idatm_type Car
atom id #2/B:26@H2 idatm_type HC
atom id #2/B:26@N1 idatm_type N2
atom id #2/B:26@C6 idatm_type Car
atom id #2/B:26@N6 idatm_type Npl
atom id #2/B:26@H61 idatm_type H
atom id #2/B:26@H62 idatm_type H
atom id #2/B:26@C5 idatm_type Car
atom id #2/B:26@N7 idatm_type N2
atom id #2/B:26@C8 idatm_type Car
atom id #2/B:26@H8 idatm_type HC
atom id #2/B:26@C2' idatm_type C3
atom id #2/B:26@H2' idatm_type HC
atom id #2/B:26@O2' idatm_type O3
atom id #2/B:26@HO2' idatm_type H
atom id #2/B:26@C3' idatm_type C3
atom id #2/B:26@H3' idatm_type HC
atom id #2/B:26@O3' idatm_type O3
atom id #2/B:27@P idatm_type Pac
atom id #2/B:27@OP1 idatm_type O3-
atom id #2/B:27@OP2 idatm_type O3-
atom id #2/B:27@O5' idatm_type O3
atom id #2/B:27@C5' idatm_type C3
atom id #2/B:27@H5' idatm_type HC
atom id #2/B:27@H5'' idatm_type HC
atom id #2/B:27@C4' idatm_type C3
atom id #2/B:27@H4' idatm_type HC
atom id #2/B:27@O4' idatm_type O3
atom id #2/B:27@C1' idatm_type C3
atom id #2/B:27@H1' idatm_type HC
atom id #2/B:27@N9 idatm_type Npl
atom id #2/B:27@C4 idatm_type Car
atom id #2/B:27@N3 idatm_type N2
atom id #2/B:27@C2 idatm_type Car
atom id #2/B:27@H2 idatm_type HC
atom id #2/B:27@N1 idatm_type N2
atom id #2/B:27@C6 idatm_type Car
atom id #2/B:27@N6 idatm_type Npl
atom id #2/B:27@H61 idatm_type H
atom id #2/B:27@H62 idatm_type H
atom id #2/B:27@C5 idatm_type Car
atom id #2/B:27@N7 idatm_type N2
atom id #2/B:27@C8 idatm_type Car
atom id #2/B:27@H8 idatm_type HC
atom id #2/B:27@C2' idatm_type C3
atom id #2/B:27@H2' idatm_type HC
atom id #2/B:27@O2' idatm_type O3
atom id #2/B:27@HO2' idatm_type H
atom id #2/B:27@C3' idatm_type C3
atom id #2/B:27@H3' idatm_type HC
atom id #2/B:27@O3' idatm_type O3
atom id #2/B:28@P idatm_type Pac
atom id #2/B:28@OP1 idatm_type O3-
atom id #2/B:28@OP2 idatm_type O3-
atom id #2/B:28@O5' idatm_type O3
atom id #2/B:28@C5' idatm_type C3
atom id #2/B:28@H5' idatm_type HC
atom id #2/B:28@H5'' idatm_type HC
atom id #2/B:28@C4' idatm_type C3
atom id #2/B:28@H4' idatm_type HC
atom id #2/B:28@O4' idatm_type O3
atom id #2/B:28@C1' idatm_type C3
atom id #2/B:28@H1' idatm_type HC
atom id #2/B:28@N9 idatm_type Npl
atom id #2/B:28@C4 idatm_type Car
atom id #2/B:28@N3 idatm_type N2
atom id #2/B:28@C2 idatm_type Car
atom id #2/B:28@H2 idatm_type HC
atom id #2/B:28@N1 idatm_type N2
atom id #2/B:28@C6 idatm_type Car
atom id #2/B:28@N6 idatm_type Npl
atom id #2/B:28@H61 idatm_type H
atom id #2/B:28@H62 idatm_type H
atom id #2/B:28@C5 idatm_type Car
atom id #2/B:28@N7 idatm_type N2
atom id #2/B:28@C8 idatm_type Car
atom id #2/B:28@H8 idatm_type HC
atom id #2/B:28@C2' idatm_type C3
atom id #2/B:28@H2' idatm_type HC
atom id #2/B:28@O2' idatm_type O3
atom id #2/B:28@HO2' idatm_type H
atom id #2/B:28@C3' idatm_type C3
atom id #2/B:28@H3' idatm_type HC
atom id #2/B:28@O3' idatm_type O3
atom id #2/B:29@P idatm_type Pac
atom id #2/B:29@OP1 idatm_type O3-
atom id #2/B:29@OP2 idatm_type O3-
atom id #2/B:29@O5' idatm_type O3
atom id #2/B:29@C5' idatm_type C3
atom id #2/B:29@H5' idatm_type HC
atom id #2/B:29@H5'' idatm_type HC
atom id #2/B:29@C4' idatm_type C3
atom id #2/B:29@H4' idatm_type HC
atom id #2/B:29@O4' idatm_type O3
atom id #2/B:29@C1' idatm_type C3
atom id #2/B:29@H1' idatm_type HC
atom id #2/B:29@N1 idatm_type Npl
atom id #2/B:29@C6 idatm_type C2
atom id #2/B:29@H6 idatm_type HC
atom id #2/B:29@C2 idatm_type C2
atom id #2/B:29@O2 idatm_type O2
atom id #2/B:29@N3 idatm_type N2
atom id #2/B:29@C4 idatm_type C2
atom id #2/B:29@N4 idatm_type Npl
atom id #2/B:29@H41 idatm_type H
atom id #2/B:29@H42 idatm_type H
atom id #2/B:29@C5 idatm_type C2
atom id #2/B:29@H5 idatm_type HC
atom id #2/B:29@C2' idatm_type C3
atom id #2/B:29@H2' idatm_type HC
atom id #2/B:29@O2' idatm_type O3
atom id #2/B:29@HO2' idatm_type H
atom id #2/B:29@C3' idatm_type C3
atom id #2/B:29@H3' idatm_type HC
atom id #2/B:29@O3' idatm_type O3
atom id #2/B:30@P idatm_type Pac
atom id #2/B:30@OP1 idatm_type O3-
atom id #2/B:30@OP2 idatm_type O3-
atom id #2/B:30@O5' idatm_type O3
atom id #2/B:30@C5' idatm_type C3
atom id #2/B:30@H5' idatm_type HC
atom id #2/B:30@H5'' idatm_type HC
atom id #2/B:30@C4' idatm_type C3
atom id #2/B:30@H4' idatm_type HC
atom id #2/B:30@O4' idatm_type O3
atom id #2/B:30@C1' idatm_type C3
atom id #2/B:30@H1' idatm_type HC
atom id #2/B:30@N1 idatm_type Npl
atom id #2/B:30@C6 idatm_type C2
atom id #2/B:30@H6 idatm_type HC
atom id #2/B:30@C2 idatm_type C2
atom id #2/B:30@O2 idatm_type O2
atom id #2/B:30@N3 idatm_type Npl
atom id #2/B:30@H3 idatm_type H
atom id #2/B:30@C4 idatm_type C2
atom id #2/B:30@O4 idatm_type O2
atom id #2/B:30@C5 idatm_type C2
atom id #2/B:30@H5 idatm_type HC
atom id #2/B:30@C2' idatm_type C3
atom id #2/B:30@H2' idatm_type HC
atom id #2/B:30@O2' idatm_type O3
atom id #2/B:30@HO2' idatm_type H
atom id #2/B:30@C3' idatm_type C3
atom id #2/B:30@H3' idatm_type HC
atom id #2/B:30@O3' idatm_type O3
atom id #2/B:31@P idatm_type Pac
atom id #2/B:31@OP1 idatm_type O3-
atom id #2/B:31@OP2 idatm_type O3-
atom id #2/B:31@O5' idatm_type O3
atom id #2/B:31@C5' idatm_type C3
atom id #2/B:31@H5' idatm_type HC
atom id #2/B:31@H5'' idatm_type HC
atom id #2/B:31@C4' idatm_type C3
atom id #2/B:31@H4' idatm_type HC
atom id #2/B:31@O4' idatm_type O3
atom id #2/B:31@C1' idatm_type C3
atom id #2/B:31@H1' idatm_type HC
atom id #2/B:31@N9 idatm_type Npl
atom id #2/B:31@C4 idatm_type Car
atom id #2/B:31@N3 idatm_type N2
atom id #2/B:31@C2 idatm_type C2
atom id #2/B:31@N2 idatm_type Npl
atom id #2/B:31@H21 idatm_type H
atom id #2/B:31@H22 idatm_type H
atom id #2/B:31@N1 idatm_type Npl
atom id #2/B:31@H1 idatm_type H
atom id #2/B:31@C6 idatm_type C2
atom id #2/B:31@O6 idatm_type O2
atom id #2/B:31@C5 idatm_type Car
atom id #2/B:31@N7 idatm_type N2
atom id #2/B:31@C8 idatm_type Car
atom id #2/B:31@H8 idatm_type HC
atom id #2/B:31@C2' idatm_type C3
atom id #2/B:31@H2' idatm_type HC
atom id #2/B:31@O2' idatm_type O3
atom id #2/B:31@HO2' idatm_type H
atom id #2/B:31@C3' idatm_type C3
atom id #2/B:31@H3' idatm_type HC
atom id #2/B:31@O3' idatm_type O3
atom id #2/B:32@P idatm_type Pac
atom id #2/B:32@OP1 idatm_type O3-
atom id #2/B:32@OP2 idatm_type O3-
atom id #2/B:32@O5' idatm_type O3
atom id #2/B:32@C5' idatm_type C3
atom id #2/B:32@H5' idatm_type HC
atom id #2/B:32@H5'' idatm_type HC
atom id #2/B:32@C4' idatm_type C3
atom id #2/B:32@H4' idatm_type HC
atom id #2/B:32@O4' idatm_type O3
atom id #2/B:32@C1' idatm_type C3
atom id #2/B:32@H1' idatm_type HC
atom id #2/B:32@N9 idatm_type Npl
atom id #2/B:32@C4 idatm_type Car
atom id #2/B:32@N3 idatm_type N2
atom id #2/B:32@C2 idatm_type Car
atom id #2/B:32@H2 idatm_type HC
atom id #2/B:32@N1 idatm_type N2
atom id #2/B:32@C6 idatm_type Car
atom id #2/B:32@N6 idatm_type Npl
atom id #2/B:32@H61 idatm_type H
atom id #2/B:32@H62 idatm_type H
atom id #2/B:32@C5 idatm_type Car
atom id #2/B:32@N7 idatm_type N2
atom id #2/B:32@C8 idatm_type Car
atom id #2/B:32@H8 idatm_type HC
atom id #2/B:32@C2' idatm_type C3
atom id #2/B:32@H2' idatm_type HC
atom id #2/B:32@O2' idatm_type O3
atom id #2/B:32@HO2' idatm_type H
atom id #2/B:32@C3' idatm_type C3
atom id #2/B:32@H3' idatm_type HC
atom id #2/B:32@O3' idatm_type O3
atom id #2/B:33@P idatm_type Pac
atom id #2/B:33@OP1 idatm_type O3-
atom id #2/B:33@OP2 idatm_type O3-
atom id #2/B:33@O5' idatm_type O3
atom id #2/B:33@C5' idatm_type C3
atom id #2/B:33@H5' idatm_type HC
atom id #2/B:33@H5'' idatm_type HC
atom id #2/B:33@C4' idatm_type C3
atom id #2/B:33@H4' idatm_type HC
atom id #2/B:33@O4' idatm_type O3
atom id #2/B:33@C1' idatm_type C3
atom id #2/B:33@H1' idatm_type HC
atom id #2/B:33@N9 idatm_type Npl
atom id #2/B:33@C4 idatm_type Car
atom id #2/B:33@N3 idatm_type N2
atom id #2/B:33@C2 idatm_type Car
atom id #2/B:33@H2 idatm_type HC
atom id #2/B:33@N1 idatm_type N2
atom id #2/B:33@C6 idatm_type Car
atom id #2/B:33@N6 idatm_type Npl
atom id #2/B:33@H61 idatm_type H
atom id #2/B:33@H62 idatm_type H
atom id #2/B:33@C5 idatm_type Car
atom id #2/B:33@N7 idatm_type N2
atom id #2/B:33@C8 idatm_type Car
atom id #2/B:33@H8 idatm_type HC
atom id #2/B:33@C2' idatm_type C3
atom id #2/B:33@H2' idatm_type HC
atom id #2/B:33@O2' idatm_type O3
atom id #2/B:33@HO2' idatm_type H
atom id #2/B:33@H3' idatm_type HC
atom id #2/B:33@C3' idatm_type C3
atom id #2/B:33@O3' idatm_type O3
atom id #2/B:33@H3T idatm_type H
> rmsd #1/C:4@C1' to #2/B:4@C1'
RMSD between 1 atom pairs is 9.979
> rmsd #1/C:4@C2' to #2/B:4@C2'
RMSD between 1 atom pairs is 10.299
> rmsd #1/C:4@N9 to #2/B:4@N9
RMSD between 1 atom pairs is 9.184
> rmsd #1/C:30&~H to #2/B:30&~H
RMSD between 20 atom pairs is 10.292
> rmsd #1/C:30,31&~H to #2/B:30,31&~H
RMSD between 43 atom pairs is 11.213
> distance #1/C:30@C1' #2/B:30@C1'
Distance between 1hvu.cif #1/C U 30 C1' and cluster1_4.pdb #2/B U 30 C1':
10.270Å
> rmsd #1/C:30@C1',P,C2',C3',C4',C5' to #2/B:30@C1',P,C2',C3',C4',C5'
RMSD between 6 atom pairs is 10.130
OpenGL version: 3.3.0 - Build 30.0.100.9836
OpenGL renderer: Intel(R) Iris(R) Xe Graphics
OpenGL vendor: Intel
Python: 3.11.4
Locale: en_US.cp1252
Qt version: PyQt6 6.6.1, Qt 6.6.1
Qt runtime version: 6.6.3
Qt platform: windows
Manufacturer: LG Electronics
Model: 17Z95P-K.AAE8U1
OS: Microsoft Windows 11 Home (Build 26200)
Memory: 16,873,869,312
MaxProcessMemory: 137,438,953,344
CPU: 8 11th Gen Intel(R) Core(TM) i7-1195G7 @ 2.90GHz
OSLanguage: en-US
Installed Packages:
alabaster: 0.7.16
appdirs: 1.4.4
asttokens: 2.4.1
Babel: 2.15.0
beautifulsoup4: 4.12.3
blockdiag: 3.0.0
blosc2: 2.0.0
build: 1.2.1
certifi: 2024.2.2
cftime: 1.6.3
charset-normalizer: 3.3.2
ChimeraX-AddCharge: 1.5.17
ChimeraX-AddH: 2.2.6
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.5
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.12.7
ChimeraX-AlphaFold: 1.0
ChimeraX-AltlocExplorer: 1.1.1
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.57
ChimeraX-AtomicLibrary: 14.0.5
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.2
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 2.4.6
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.12.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.2.4
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.4
ChimeraX-ChangeChains: 1.1
ChimeraX-CheckWaters: 1.4
ChimeraX-ChemGroup: 2.0.1
ChimeraX-Clashes: 2.2.4
ChimeraX-ColorActions: 1.0.4
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.6
ChimeraX-CommandLine: 1.2.5
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.8rc202405220104
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.3
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.3
ChimeraX-Dicom: 1.2.4
ChimeraX-DiffPlot: 1.0
ChimeraX-DistMonitor: 1.4.2
ChimeraX-DockPrep: 1.1.3
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ESMFold: 1.0
ChimeraX-FileHistory: 1.0.1
ChimeraX-FunctionKey: 1.0.1
ChimeraX-Geometry: 1.3
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.1.1
ChimeraX-Hbonds: 2.4
ChimeraX-Help: 1.2.2
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.1
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-Label: 1.1.10
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.1.6
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.2
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0.1
ChimeraX-MapFilter: 2.0.1
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1.1
ChimeraX-Markers: 1.0.1
ChimeraX-Mask: 1.0.2
ChimeraX-MatchMaker: 2.1.3
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.7.1
ChimeraX-MedicalToolbar: 1.0.2
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.14.1
ChimeraX-MMTF: 2.2
ChimeraX-Modeller: 1.5.16
ChimeraX-ModelPanel: 1.5
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0.3
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.13.4
ChimeraX-PDB: 2.7.5
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.4
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1.1
ChimeraX-PubChem: 2.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.4.1
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.2
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 4.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.2
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-Segmentations: 3.0.7
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.11.2
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.1.1
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.16.5
ChimeraX-STL: 1.0.1
ChimeraX-Storm: 1.0
ChimeraX-StructMeasure: 1.2.1
ChimeraX-Struts: 1.0.1
ChimeraX-Surface: 1.0.1
ChimeraX-SwapAA: 2.0.1
ChimeraX-SwapRes: 2.5
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.1.2
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.39.1
ChimeraX-uniprot: 2.3
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.1
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-vrml: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.4
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.2
comtypes: 1.4.1
contourpy: 1.2.1
cxservices: 1.2.2
cycler: 0.12.1
Cython: 3.0.10
debugpy: 1.8.1
decorator: 5.1.1
docutils: 0.20.1
executing: 2.0.1
filelock: 3.13.4
fonttools: 4.51.0
funcparserlib: 2.0.0a0
glfw: 2.7.0
grako: 3.16.5
h5py: 3.11.0
html2text: 2024.2.26
idna: 3.7
ihm: 1.0
imagecodecs: 2024.1.1
imagesize: 1.4.1
ipykernel: 6.29.2
ipython: 8.21.0
ipywidgets: 8.1.2
jedi: 0.19.1
jinja2: 3.1.4
jupyter-client: 8.6.0
jupyter-core: 5.7.2
jupyterlab-widgets: 3.0.10
kiwisolver: 1.4.5
line-profiler: 4.1.2
lxml: 5.2.1
lz4: 4.3.3
MarkupSafe: 2.1.5
matplotlib: 3.8.4
matplotlib-inline: 0.1.7
msgpack: 1.0.8
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.10.0
numpy: 1.26.4
openvr: 1.26.701
packaging: 24.0
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pillow: 10.3.0
pip: 24.0
pkginfo: 1.10.0
platformdirs: 4.2.2
prompt-toolkit: 3.0.43
psutil: 5.9.8
pure-eval: 0.2.2
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
pygments: 2.17.2
pynmrstar: 3.3.4
pynrrd: 1.0.0
PyOpenGL: 3.1.7
PyOpenGL-accelerate: 3.1.7
pyopenxr: 1.0.3401
pyparsing: 3.1.2
pyproject-hooks: 1.1.0
PyQt6-commercial: 6.6.1
PyQt6-Qt6: 6.6.3
PyQt6-sip: 13.6.0
PyQt6-WebEngine-commercial: 6.6.0
PyQt6-WebEngine-Qt6: 6.6.3
python-dateutil: 2.9.0.post0
pytz: 2024.1
pywin32: 306
pyzmq: 26.0.3
qtconsole: 5.5.1
QtPy: 2.4.1
RandomWords: 0.4.0
requests: 2.31.0
scipy: 1.13.0
setuptools: 69.5.1
sfftk-rw: 0.8.1
six: 1.16.0
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.5
sphinx: 7.2.6
sphinx-autodoc-typehints: 2.0.1
sphinxcontrib-applehelp: 1.0.8
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 1.0.6
sphinxcontrib-htmlhelp: 2.0.5
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.7
sphinxcontrib-serializinghtml: 1.1.10
stack-data: 0.6.3
superqt: 0.6.3
tables: 3.8.0
tcia-utils: 1.5.1
tifffile: 2024.1.30
tinyarray: 1.2.4
tornado: 6.4
traitlets: 5.14.2
typing-extensions: 4.11.0
tzdata: 2024.1
urllib3: 2.2.1
wcwidth: 0.2.13
webcolors: 1.13
wheel: 0.43.0
wheel-filename: 1.4.1
widgetsnbextension: 4.0.10
WMI: 1.5.1
Change History (3)
comment:1 by , 45 hours ago
| Cc: | added |
|---|---|
| Component: | Unassigned → Core |
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → accepted |
| Summary: | ChimeraX bug report submission → Intersection operator (&) does not maintain atom ordering |
comment:2 by , 44 hours ago
There is also the question of when intersecting two sets of atoms with different orders, which one should be maintained?
comment:3 by , 3 hours ago
All I can say is that after checking a number of other commands, I came to the conclusion that only the &~H command was giving me different results each time (even with single atoms). However, other commands function normally. As an example, I will get the same values regardless of session for commands like these:
Matchmaker cluster4_4.pdb, chain A (#5) with 1hvu.cif, chain A (#1), sequence alignment score = 2689.4
RMSD between 552 pruned atom pairs is 0.562 angstroms; (across all 554 pairs: 0.582)
rmsd #1/C@P,C1',O2' to #5/B@P,C1',O2'RMSD between 89 atom pairs is 7.296
rmsd #1/C@P to #5/B@PRMSD between 29 atom pairs is 7.300
rmsd #1/C@C1' to #5/B@C1'RMSD between 30 atom pairs is 7.233
rmsd #1/C@O2' to #5/B@O2'RMSD between 30 atom pairs is 7.355
The coordinates do not appear to be the issue. The indication is that these measurements are being performed the same way each time, but that must not be the case with the &~H command. Heavy atoms can be measured if listed in the command. I hope this helps.
MDM
________________________________
From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Sent: Monday, July 13, 2026 3:58 PM
To: Mayer, Miles (MU-Student) <mdmxd4@missouri.edu>; pett@cgl.ucsf.edu <pett@cgl.ucsf.edu>
Cc: chimera-programmers@cgl.ucsf.edu <chimera-programmers@cgl.ucsf.edu>
Subject: Re: [ChimeraX] #20606: Intersection operator (&) does not maintain atom ordering
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#20606: Intersection operator (&) does not maintain atom ordering
-------------------------------+----------------------------
Reporter: mdmxd4@… | Owner: Eric Pettersen
Type: defect | Status: accepted
Priority: normal | Milestone:
Component: Core | Version:
Resolution: | Keywords:
Blocked By: | Blocking:
Notify when closed: | Platform: all
Project: ChimeraX |
-------------------------------+----------------------------
Comment (by Eric Pettersen):
There is also the question of when intersection two sets of atoms with
different orders, which one should be maintained?
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Reported by Miles M.