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annotate test-data/urea.pdb @ 0:0b8a0ce446f5 draft

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
author chemteam
date Mon, 08 Oct 2018 05:31:29 -0400
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0
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
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diff changeset
1 HEADER
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
2 HETATM 1 C 2 2 0.000 0.000 1.400
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
3 HETATM 2 N 2 2 -1.256 0.000 2.125
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
4 HETATM 3 O 2 2 0.000 0.000 0.000
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
5 HETATM 4 N 2 2 1.256 0.000 2.125
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
6 HETATM 5 H 2 2 1.072 0.000 3.116
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
7 HETATM 6 H 2 2 2.252 0.000 1.968
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
8 HETATM 7 H 2 2 -1.072 0.000 3.116
0b8a0ce446f5 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 11519cd4ef5f8ac5864cdc8b3e93ff30115f2e27
chemteam
parents:
diff changeset
9 HETATM 8 H 2 2 -2.252 0.000 1.968