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annotate test-data/LigA_output.pdb @ 8:45dc2555933c draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 27e76b3f6ed12955fd60609aad4043bc9c60cba2"
author chemteam
date Thu, 07 Oct 2021 09:52:22 +0000
parents 52e64e8cf203
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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1 ATOM 1 C MOL 1 49.211 26.992 85.553 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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2 ATOM 2 H MOL 1 49.105 28.033 85.702 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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3 ATOM 3 H1 MOL 1 48.832 26.606 84.641 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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4 ATOM 4 C1 MOL 1 49.846 26.196 86.443 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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5 ATOM 5 C2 MOL 1 50.059 24.746 86.263 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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6 ATOM 6 O MOL 1 50.481 24.044 87.216 1.00 0.00 O
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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7 ATOM 7 O1 MOL 1 49.833 24.211 85.149 1.00 0.00 O
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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8 ATOM 8 O2 MOL 1 50.373 26.814 87.589 1.00 0.00 O
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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9 ATOM 9 C3 MOL 1 51.728 27.366 87.593 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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10 ATOM 10 H2 MOL 1 51.884 27.925 88.504 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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11 ATOM 11 C4 MOL 1 51.817 28.292 86.398 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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12 ATOM 12 H3 MOL 1 51.399 29.256 86.530 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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13 ATOM 13 C5 MOL 1 52.184 27.863 85.167 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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14 ATOM 14 C6 MOL 1 52.819 26.561 85.045 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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15 ATOM 15 H4 MOL 1 53.037 26.222 84.063 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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16 ATOM 16 C7 MOL 1 53.117 25.809 86.119 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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17 ATOM 17 H5 MOL 1 53.570 24.859 86.013 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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18 ATOM 18 C8 MOL 1 52.761 26.198 87.541 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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19 ATOM 19 H6 MOL 1 52.353 25.348 88.071 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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20 ATOM 20 O3 MOL 1 54.002 26.628 88.173 1.00 0.00 O
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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21 ATOM 21 H7 MOL 1 54.457 27.188 87.522 1.00 0.00 H
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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22 ATOM 22 C9 MOL 1 51.941 28.678 83.964 1.00 0.00 C
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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23 ATOM 23 O4 MOL 1 51.910 29.928 84.086 1.00 0.00 O
52e64e8cf203 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit a68f9fb01e0cfff122aef8ddce5c866c687a4f9a"
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24 ATOM 24 O5 MOL 1 51.857 28.157 82.823 1.00 0.00 O