Mercurial > repos > bgruening > autodock_vina
comparison test-data/protein_flex.pdbqt @ 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
| author | bgruening |
|---|---|
| date | Tue, 21 Dec 2021 14:18:33 +0000 |
| parents | |
| children |
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| 8:7a871df65202 | 9:90ea16534012 |
|---|---|
| 1 BEGIN_RES THR A 315 | |
| 2 REMARK 2 active torsions: | |
| 3 REMARK status: ('A' for Active; 'I' for Inactive) | |
| 4 REMARK 1 A between atoms: CA and CB | |
| 5 REMARK 2 A between atoms: CB and OG1 | |
| 6 ROOT | |
| 7 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C | |
| 8 ENDROOT | |
| 9 BRANCH 1 2 | |
| 10 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C | |
| 11 ATOM 3 CG2 THR A 315 12.339 53.679 10.200 1.00 42.73 0.042 C | |
| 12 BRANCH 2 4 | |
| 13 ATOM 4 OG1 THR A 315 13.724 51.718 10.307 1.00 47.20 -0.393 OA | |
| 14 ATOM 5 HG1 THR A 315 13.915 51.930 11.097 1.00 47.20 0.210 HD | |
| 15 ENDBRANCH 2 4 | |
| 16 ENDBRANCH 1 2 | |
| 17 END_RES THR A 315 |