Mercurial > repos > bgruening > fpocket
comparison test-data/pocket2_vert.pqr @ 0:2063e965531c draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
| author | bgruening |
|---|---|
| date | Mon, 12 Aug 2019 13:27:10 -0400 |
| parents | |
| children | 4cc9d85c3bae |
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| -1:000000000000 | 0:2063e965531c |
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| 1 HEADER | |
| 2 HEADER This is a pqr format file writen by the programm fpocket. | |
| 3 HEADER It represent the voronoi vertices of a single pocket found by the | |
| 4 HEADER algorithm. | |
| 5 HEADER | |
| 6 HEADER Information about the pocket 2: | |
| 7 HEADER 0 - Pocket Score : 0.0437 | |
| 8 HEADER 1 - Drug Score : 0.0843 | |
| 9 HEADER 2 - Number of V. Vertices : 35 | |
| 10 HEADER 3 - Mean alpha-sphere radius : 4.9417 | |
| 11 HEADER 4 - Mean alpha-sphere SA : 0.5173 | |
| 12 HEADER 5 - Mean B-factor : 0.3317 | |
| 13 HEADER 6 - Hydrophobicity Score : 34.1818 | |
| 14 HEADER 7 - Polarity Score : 4 | |
| 15 HEADER 8 - Volume Score : 4.0000 | |
| 16 HEADER 9 - Real volume (approximation) : 557.1453 | |
| 17 HEADER 10 - Charge Score : 0 | |
| 18 HEADER 11 - Local hydrophobic density Score : 15.0000 | |
| 19 HEADER 12 - Number of apolar alpha sphere : 16 | |
| 20 HEADER 13 - Proportion of apolar alpha sphere : 0.4571 | |
| 21 ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 | |
| 22 ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 | |
| 23 ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 | |
| 24 ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 | |
| 25 ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 | |
| 26 ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 | |
| 27 ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 | |
| 28 ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 | |
| 29 ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 | |
| 30 ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 | |
| 31 ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 | |
| 32 ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 | |
| 33 ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 | |
| 34 ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 | |
| 35 ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 | |
| 36 ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 | |
| 37 ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 | |
| 38 ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 | |
| 39 ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 | |
| 40 ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 | |
| 41 ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 | |
| 42 ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 | |
| 43 ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 | |
| 44 ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21 | |
| 45 ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52 | |
| 46 ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46 | |
| 47 ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85 | |
| 48 ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14 | |
| 49 ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72 | |
| 50 ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51 | |
| 51 ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93 | |
| 52 ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96 | |
| 53 ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00 | |
| 54 ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19 | |
| 55 ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19 | |
| 56 TER | |
| 57 END |