Mercurial > repos > bgruening > fpocket
diff 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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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pocket2_vert.pqr Mon Aug 12 13:27:10 2019 -0400 @@ -0,0 +1,57 @@ +HEADER +HEADER This is a pqr format file writen by the programm fpocket. +HEADER It represent the voronoi vertices of a single pocket found by the +HEADER algorithm. +HEADER +HEADER Information about the pocket 2: +HEADER 0 - Pocket Score : 0.0437 +HEADER 1 - Drug Score : 0.0843 +HEADER 2 - Number of V. Vertices : 35 +HEADER 3 - Mean alpha-sphere radius : 4.9417 +HEADER 4 - Mean alpha-sphere SA : 0.5173 +HEADER 5 - Mean B-factor : 0.3317 +HEADER 6 - Hydrophobicity Score : 34.1818 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Volume Score : 4.0000 +HEADER 9 - Real volume (approximation) : 557.1453 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 15.0000 +HEADER 12 - Number of apolar alpha sphere : 16 +HEADER 13 - Proportion of apolar alpha sphere : 0.4571 +ATOM 1 O STP 2 15.143 -2.441 -4.373 0.00 4.87 +ATOM 2 O STP 2 13.315 -2.689 -5.008 0.00 5.31 +ATOM 3 O STP 2 15.522 -2.882 -5.276 0.00 5.08 +ATOM 4 C STP 2 15.995 -2.955 -4.856 0.00 4.82 +ATOM 5 O STP 2 13.095 -2.490 -4.004 0.00 5.03 +ATOM 6 C STP 2 13.183 -1.721 -5.144 0.00 4.48 +ATOM 7 O STP 2 12.781 -3.134 -5.440 0.00 5.47 +ATOM 8 O STP 2 12.861 -2.571 -3.836 0.00 4.99 +ATOM 9 O STP 2 12.884 -2.675 -2.474 0.00 4.53 +ATOM 10 O STP 2 12.590 -3.183 -5.255 0.00 5.41 +ATOM 11 O STP 2 13.360 -2.540 -2.472 0.00 4.44 +ATOM 12 O STP 2 13.700 -2.356 -3.546 0.00 4.77 +ATOM 13 C STP 2 15.868 -2.633 -3.988 0.00 4.59 +ATOM 14 C STP 2 15.151 -2.431 -4.329 0.00 4.85 +ATOM 15 C STP 2 14.118 -2.694 -7.846 0.00 5.29 +ATOM 16 O STP 2 13.022 -3.130 -6.128 0.00 5.74 +ATOM 17 O STP 2 15.554 -2.894 -5.340 0.00 5.08 +ATOM 18 C STP 2 16.099 -3.003 -5.155 0.00 4.86 +ATOM 19 O STP 2 14.105 -3.171 -6.160 0.00 5.44 +ATOM 20 O STP 2 15.257 -2.955 -5.446 0.00 5.12 +ATOM 21 O STP 2 15.188 -2.969 -5.479 0.00 5.13 +ATOM 22 O STP 2 15.213 -2.988 -5.463 0.00 5.11 +ATOM 23 C STP 2 15.550 -2.204 -8.230 0.00 4.87 +ATOM 24 C STP 2 14.802 -2.746 -7.776 0.00 5.21 +ATOM 25 C STP 2 14.991 -3.351 -8.348 0.00 4.52 +ATOM 26 C STP 2 16.789 -1.762 -7.588 0.00 4.46 +ATOM 27 C STP 2 15.635 -2.200 -8.169 0.00 4.85 +ATOM 28 C STP 2 17.600 -2.165 -6.557 0.00 4.14 +ATOM 29 C STP 2 16.541 -2.876 -5.796 0.00 4.72 +ATOM 30 C STP 2 16.721 -2.043 -6.937 0.00 4.51 +ATOM 31 O STP 2 16.042 -2.737 -6.112 0.00 4.93 +ATOM 32 O STP 2 15.126 -3.117 -7.369 0.00 4.96 +ATOM 33 C STP 2 15.094 -3.059 -7.417 0.00 5.00 +ATOM 34 O STP 2 14.998 -2.901 -7.258 0.00 5.19 +ATOM 35 C STP 2 14.975 -2.857 -7.412 0.00 5.19 +TER +END