Mercurial > repos > bgruening > autodock_vina
diff 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 |
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date | Tue, 21 Dec 2021 14:18:33 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein_flex.pdbqt Tue Dec 21 14:18:33 2021 +0000 @@ -0,0 +1,17 @@ +BEGIN_RES THR A 315 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and OG1 +ROOT +ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C +ATOM 3 CG2 THR A 315 12.339 53.679 10.200 1.00 42.73 0.042 C +BRANCH 2 4 +ATOM 4 OG1 THR A 315 13.724 51.718 10.307 1.00 47.20 -0.393 OA +ATOM 5 HG1 THR A 315 13.915 51.930 11.097 1.00 47.20 0.210 HD +ENDBRANCH 2 4 +ENDBRANCH 1 2 +END_RES THR A 315