Mercurial > repos > chemteam > ambertools_acpype

annotate test-data/LigA.pdb @ 11:a0c154146234 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 09:51:33 +0000
parents 2e202f6c3034
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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1 CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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2 ATOM 1 C <1> X 1 49.211 26.992 85.553 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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3 ATOM 2 H <1> X 1 49.105 28.033 85.702 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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4 ATOM 3 H <1> X 1 48.832 26.606 84.641 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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5 ATOM 4 C <1> X 1 49.846 26.196 86.443 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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6 ATOM 5 C <1> X 1 50.059 24.746 86.263 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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7 ATOM 6 O <1> X 1 50.481 24.044 87.216 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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8 ATOM 7 O <1> X 1 49.833 24.211 85.149 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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9 ATOM 8 O <1> X 1 50.373 26.814 87.589 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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10 ATOM 9 C <1> X 1 51.728 27.366 87.593 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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11 ATOM 10 H <1> X 1 51.884 27.925 88.504 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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12 ATOM 11 C <1> X 1 51.817 28.292 86.398 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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13 ATOM 12 H <1> X 1 51.399 29.256 86.530 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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14 ATOM 13 C <1> X 1 52.184 27.863 85.167 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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15 ATOM 14 C <1> X 1 52.819 26.561 85.045 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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16 ATOM 15 H <1> X 1 53.037 26.222 84.063 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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17 ATOM 16 C <1> X 1 53.117 25.809 86.119 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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18 ATOM 17 H <1> X 1 53.570 24.859 86.013 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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19 ATOM 18 C <1> X 1 52.761 26.198 87.541 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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20 ATOM 19 H <1> X 1 52.353 25.348 88.071 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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21 ATOM 20 O <1> X 1 54.002 26.628 88.173 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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22 ATOM 21 H <1> X 1 54.457 27.188 87.522 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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23 ATOM 22 C <1> X 1 51.941 28.678 83.964 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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24 ATOM 23 O <1> X 1 51.910 29.928 84.086 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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25 ATOM 24 O <1> X 1 51.857 28.157 82.823 0.00 0.00
2e202f6c3034 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit f1620d2eb7fd3ea43bb4dfe6cee5b45015fd13a3
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26 END