Mercurial > repos > bgruening > fpocket
view test-data/2brc_info.txt @ 0:4cd02040265c draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/fpocket/ commit 3fd527d39458527d9ab82562db2d3d6af29f7f51"
| author | bgruening |
|---|---|
| date | Mon, 12 Aug 2019 13:26:50 -0400 |
| parents | |
| children | eb097462d74c |
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Pocket 1 : Score : 0.408 Druggability Score : 0.180 Number of Alpha Spheres : 32 Total SASA : 96.965 Polar SASA : 25.715 Apolar SASA : 71.250 Volume : 382.870 Mean local hydrophobic density : 25.556 Mean alpha sphere radius : 3.999 Mean alp. sph. solvent access : 0.537 Apolar alpha sphere proportion : 0.844 Hydrophobicity score: 61.500 Volume score: 3.875 Polarity score: 2 Charge score : 0 Proportion of polar atoms: 31.818 Alpha sphere density : 3.752 Cent. of mass - Alpha Sphere max dist: 8.155 Flexibility : 0.497 Pocket 2 : Score : 0.369 Druggability Score : 0.054 Number of Alpha Spheres : 30 Total SASA : 86.527 Polar SASA : 22.523 Apolar SASA : 64.004 Volume : 253.729 Mean local hydrophobic density : 14.875 Mean alpha sphere radius : 3.824 Mean alp. sph. solvent access : 0.418 Apolar alpha sphere proportion : 0.533 Hydrophobicity score: 54.333 Volume score: 4.000 Polarity score: 3 Charge score : -1 Proportion of polar atoms: 31.818 Alpha sphere density : 3.241 Cent. of mass - Alpha Sphere max dist: 7.463 Flexibility : 0.061 Pocket 3 : Score : 0.324 Druggability Score : 0.026 Number of Alpha Spheres : 24 Total SASA : 84.602 Polar SASA : 21.805 Apolar SASA : 62.797 Volume : 303.063 Mean local hydrophobic density : 13.500 Mean alpha sphere radius : 3.858 Mean alp. sph. solvent access : 0.517 Apolar alpha sphere proportion : 0.667 Hydrophobicity score: 13.600 Volume score: 5.600 Polarity score: 4 Charge score : 1 Proportion of polar atoms: 33.333 Alpha sphere density : 3.743 Cent. of mass - Alpha Sphere max dist: 8.961 Flexibility : 0.624 Pocket 4 : Score : 0.304 Druggability Score : 0.023 Number of Alpha Spheres : 24 Total SASA : 131.017 Polar SASA : 37.634 Apolar SASA : 93.383 Volume : 454.302 Mean local hydrophobic density : 11.143 Mean alpha sphere radius : 4.002 Mean alp. sph. solvent access : 0.676 Apolar alpha sphere proportion : 0.583 Hydrophobicity score: 31.000 Volume score: 3.556 Polarity score: 4 Charge score : -1 Proportion of polar atoms: 45.833 Alpha sphere density : 5.452 Cent. of mass - Alpha Sphere max dist: 12.168 Flexibility : 0.430 Pocket 5 : Score : 0.242 Druggability Score : 0.000 Number of Alpha Spheres : 25 Total SASA : 71.098 Polar SASA : 32.454 Apolar SASA : 38.644 Volume : 248.857 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.116 Mean alp. sph. solvent access : 0.593 Apolar alpha sphere proportion : 0.280 Hydrophobicity score: 4.286 Volume score: 3.857 Polarity score: 6 Charge score : 0 Proportion of polar atoms: 55.556 Alpha sphere density : 2.064 Cent. of mass - Alpha Sphere max dist: 4.963 Flexibility : 0.458 Pocket 6 : Score : 0.214 Druggability Score : 0.000 Number of Alpha Spheres : 15 Total SASA : 60.464 Polar SASA : 27.858 Apolar SASA : 32.606 Volume : 227.733 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.730 Mean alp. sph. solvent access : 0.433 Apolar alpha sphere proportion : 0.200 Hydrophobicity score: 46.667 Volume score: 4.000 Polarity score: 3 Charge score : 0 Proportion of polar atoms: 40.000 Alpha sphere density : 2.986 Cent. of mass - Alpha Sphere max dist: 6.120 Flexibility : 0.447 Pocket 7 : Score : 0.173 Druggability Score : 0.000 Number of Alpha Spheres : 19 Total SASA : 66.915 Polar SASA : 34.309 Apolar SASA : 32.606 Volume : 236.449 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.040 Mean alp. sph. solvent access : 0.553 Apolar alpha sphere proportion : 0.211 Hydrophobicity score: 22.111 Volume score: 3.889 Polarity score: 6 Charge score : 1 Proportion of polar atoms: 56.250 Alpha sphere density : 2.154 Cent. of mass - Alpha Sphere max dist: 5.576 Flexibility : 0.571 Pocket 8 : Score : 0.140 Druggability Score : 0.001 Number of Alpha Spheres : 18 Total SASA : 67.693 Polar SASA : 33.879 Apolar SASA : 33.814 Volume : 222.256 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.970 Mean alp. sph. solvent access : 0.559 Apolar alpha sphere proportion : 0.444 Hydrophobicity score: 19.833 Volume score: 5.167 Polarity score: 4 Charge score : 2 Proportion of polar atoms: 43.750 Alpha sphere density : 2.012 Cent. of mass - Alpha Sphere max dist: 4.964 Flexibility : 0.333 Pocket 9 : Score : 0.133 Druggability Score : 0.000 Number of Alpha Spheres : 17 Total SASA : 54.304 Polar SASA : 20.490 Apolar SASA : 33.814 Volume : 183.135 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.035 Mean alp. sph. solvent access : 0.729 Apolar alpha sphere proportion : 0.176 Hydrophobicity score: -26.333 Volume score: 3.667 Polarity score: 6 Charge score : -1 Proportion of polar atoms: 50.000 Alpha sphere density : 1.532 Cent. of mass - Alpha Sphere max dist: 3.484 Flexibility : 0.621 Pocket 10 : Score : 0.114 Druggability Score : 0.001 Number of Alpha Spheres : 19 Total SASA : 86.620 Polar SASA : 32.277 Apolar SASA : 54.343 Volume : 190.741 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.840 Mean alp. sph. solvent access : 0.424 Apolar alpha sphere proportion : 0.368 Hydrophobicity score: 22.857 Volume score: 3.857 Polarity score: 2 Charge score : -1 Proportion of polar atoms: 37.500 Alpha sphere density : 2.412 Cent. of mass - Alpha Sphere max dist: 5.289 Flexibility : 0.728