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annotate test-data/water.pdb @ 1:090546cfd52c draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit b1b74e91a242f2de250761a79b17d77e68b1045f"
author chemteam
date Fri, 30 Aug 2019 14:56:34 -0400
parents 9a9768ad0f81
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
1 HEADER water
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
2 COMPND
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
3 SOURCE
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
4 HETATM 1 H HOH 1 9.626 6.787 12.673
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
5 HETATM 2 H HOH 1 9.626 8.420 12.673
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
6 HETATM 3 O HOH 1 10.203 7.604 12.673
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
7 CONECT 1 3
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
8 CONECT 2 3
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
9 CONECT 3 1 2
9a9768ad0f81 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
10 END