Mercurial > repos > bgruening > fpocket

annotate test-data/pocket2_vert.pqr @ 3:4cc9d85c3bae draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
author bgruening
date Fri, 10 Sep 2021 08:20:08 +0000
parents 2063e965531c
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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1 HEADER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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2 HEADER This is a pqr format file writen by the programm fpocket.
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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3 HEADER It represent the voronoi vertices of a single pocket found by the
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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4 HEADER algorithm.
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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5 HEADER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
bgruening
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6 HEADER Information about the pocket 2:
3
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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7 HEADER 0 - Pocket Score : 0.6121
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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8 HEADER 1 - Drug Score : 0.0003
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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9 HEADER 2 - Number of V. Vertices : 23
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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10 HEADER 3 - Mean alpha-sphere radius : 1.7590
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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11 HEADER 4 - Mean alpha-sphere SA : 0.3239
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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12 HEADER 5 - Mean B-factor : 0.1741
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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13 HEADER 6 - Hydrophobicity Score : 33.1667
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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14 HEADER 7 - Polarity Score : 3
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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15 HEADER 8 - Volume Score : 3.1667
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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16 HEADER 9 - Real volume (approximation) : 1.6145
0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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17 HEADER 10 - Charge Score : 0
3
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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18 HEADER 11 - Local hydrophobic density Score : 0.0000
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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19 HEADER 12 - Number of apolar alpha sphere : 1
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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20 HEADER 13 - Proportion of apolar alpha sphere : 0.0435
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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21 ATOM 1 O STP 2 17.955 -10.537 -4.347 0.00 1.99
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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22 ATOM 2 O STP 2 17.960 -10.528 -4.354 0.00 1.99
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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23 ATOM 3 O STP 2 19.277 -10.570 -5.672 0.00 1.83
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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24 ATOM 4 O STP 2 19.338 -10.601 -4.559 0.00 2.01
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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25 ATOM 5 C STP 2 19.848 -10.431 -6.443 0.00 1.59
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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26 ATOM 6 O STP 2 19.347 -10.649 -5.895 0.00 1.85
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
bgruening
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27 ATOM 7 O STP 2 18.746 -9.722 -6.457 0.00 1.40
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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28 ATOM 8 O STP 2 19.153 -10.558 -5.862 0.00 1.83
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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29 ATOM 9 O STP 2 17.080 -11.566 -5.016 0.00 1.50
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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30 ATOM 10 O STP 2 17.675 -10.493 -5.103 0.00 1.84
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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31 ATOM 11 O STP 2 17.679 -10.469 -6.073 0.00 1.95
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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32 ATOM 12 O STP 2 17.441 -10.922 -4.644 0.00 1.74
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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33 ATOM 13 O STP 2 17.230 -11.067 -4.458 0.00 1.67
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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34 ATOM 14 O STP 2 17.131 -11.474 -4.929 0.00 1.52
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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35 ATOM 15 O STP 2 19.921 -11.196 -4.236 0.00 2.15
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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36 ATOM 16 O STP 2 17.328 -9.376 -4.902 0.00 1.41
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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37 ATOM 17 O STP 2 17.256 -9.863 -5.605 0.00 1.66
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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38 ATOM 18 O STP 2 17.667 -10.452 -6.086 0.00 1.95
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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39 ATOM 19 O STP 2 17.535 -9.883 -6.475 0.00 1.84
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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40 ATOM 20 O STP 2 17.314 -9.938 -5.917 0.00 1.74
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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41 ATOM 21 O STP 2 17.662 -10.499 -6.098 0.00 1.94
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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42 ATOM 22 O STP 2 16.737 -9.546 -5.775 0.00 1.53
4cc9d85c3bae "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 06eccf2513b3394e79606f320e019be4793386b9"
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43 ATOM 23 O STP 2 16.765 -9.569 -5.773 0.00 1.53
0
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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44 TER
2063e965531c "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
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45 END