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Smiles2Dock

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  1. binding_pocket_predictions/predict_adcy5/adcy5.pdb_predictions.csv +17 -0
  2. binding_pocket_predictions/predict_adcy5/adcy5.pdb_residues.csv +1262 -0
  3. binding_pocket_predictions/predict_adcy5/params.txt +186 -0
  4. binding_pocket_predictions/predict_adcy5/run.log +51 -0
  5. binding_pocket_predictions/predict_adcy5/visualizations/adcy5.pdb.pml +111 -0
  6. binding_pocket_predictions/predict_adcy5/visualizations/data/adcy5.pdb +0 -0
  7. binding_pocket_predictions/predict_adcy5/visualizations/data/adcy5.pdb_points.pdb.gz +3 -0
  8. binding_pocket_predictions/predict_angptl7/angptl7.pdb_predictions.csv +3 -0
  9. binding_pocket_predictions/predict_angptl7/angptl7.pdb_residues.csv +347 -0
  10. binding_pocket_predictions/predict_angptl7/params.txt +186 -0
  11. binding_pocket_predictions/predict_angptl7/run.log +37 -0
  12. binding_pocket_predictions/predict_angptl7/visualizations/angptl7.pdb.pml +69 -0
  13. binding_pocket_predictions/predict_angptl7/visualizations/data/angptl7.pdb +0 -0
  14. binding_pocket_predictions/predict_angptl7/visualizations/data/angptl7.pdb_points.pdb.gz +3 -0
  15. binding_pocket_predictions/predict_ankh/ankh.pdb_predictions.csv +11 -0
  16. binding_pocket_predictions/predict_ankh/ankh.pdb_residues.csv +493 -0
  17. binding_pocket_predictions/predict_ankh/params.txt +186 -0
  18. binding_pocket_predictions/predict_ankh/run.log +45 -0
  19. binding_pocket_predictions/predict_ankh/visualizations/ankh.pdb.pml +93 -0
  20. binding_pocket_predictions/predict_ankh/visualizations/data/ankh.pdb +0 -0
  21. binding_pocket_predictions/predict_ankh/visualizations/data/ankh.pdb_points.pdb.gz +3 -0
  22. binding_pocket_predictions/predict_apol1/apol1.pdb_predictions.csv +5 -0
  23. binding_pocket_predictions/predict_apol1/apol1.pdb_residues.csv +399 -0
  24. binding_pocket_predictions/predict_apol1/params.txt +186 -0
  25. binding_pocket_predictions/predict_apol1/run.log +39 -0
  26. binding_pocket_predictions/predict_apol1/visualizations/apol1.pdb.pml +75 -0
  27. binding_pocket_predictions/predict_apol1/visualizations/data/apol1.pdb +0 -0
  28. binding_pocket_predictions/predict_apol1/visualizations/data/apol1.pdb_points.pdb.gz +3 -0
  29. binding_pocket_predictions/predict_card6/card6.pdb_predictions.csv +8 -0
  30. binding_pocket_predictions/predict_card6/card6.pdb_residues.csv +1038 -0
  31. binding_pocket_predictions/predict_card6/params.txt +186 -0
  32. binding_pocket_predictions/predict_card6/run.log +42 -0
  33. binding_pocket_predictions/predict_card6/visualizations/card6.pdb.pml +84 -0
  34. binding_pocket_predictions/predict_card6/visualizations/data/card6.pdb +0 -0
  35. binding_pocket_predictions/predict_card6/visualizations/data/card6.pdb_points.pdb.gz +3 -0
  36. binding_pocket_predictions/predict_cfhr5/cfhr5.pdb_predictions.csv +7 -0
  37. binding_pocket_predictions/predict_cfhr5/cfhr5.pdb_residues.csv +570 -0
  38. binding_pocket_predictions/predict_cfhr5/params.txt +186 -0
  39. binding_pocket_predictions/predict_cfhr5/run.log +41 -0
  40. binding_pocket_predictions/predict_cfhr5/visualizations/cfhr5.pdb.pml +81 -0
  41. binding_pocket_predictions/predict_cfhr5/visualizations/data/cfhr5.pdb +0 -0
  42. binding_pocket_predictions/predict_cfhr5/visualizations/data/cfhr5.pdb_points.pdb.gz +3 -0
  43. binding_pocket_predictions/predict_dnmt3a/dnmt3a.pdb_predictions.csv +9 -0
  44. binding_pocket_predictions/predict_dnmt3a/dnmt3a.pdb_residues.csv +913 -0
  45. binding_pocket_predictions/predict_dnmt3a/params.txt +186 -0
  46. binding_pocket_predictions/predict_dnmt3a/run.log +43 -0
  47. binding_pocket_predictions/predict_dnmt3a/visualizations/data/dnmt3a.pdb +0 -0
  48. binding_pocket_predictions/predict_dnmt3a/visualizations/data/dnmt3a.pdb_points.pdb.gz +3 -0
  49. binding_pocket_predictions/predict_dnmt3a/visualizations/dnmt3a.pdb.pml +87 -0
  50. binding_pocket_predictions/predict_dpp4/dpp4.pdb_predictions.csv +14 -0
binding_pocket_predictions/predict_adcy5/adcy5.pdb_predictions.csv ADDED
@@ -0,0 +1,17 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 15.96, 0.767, 75, 51, -32.0354, -4.9546, 46.2901, A_256 A_259 A_260 A_263 A_270 A_320 A_321 A_322 A_326 A_327 A_330 A_331 A_908 A_911 A_912 A_982 A_983 A_984 A_986 A_989 A_990 A_993, 1824 1826 1827 1828 1847 1848 1851 1856 1858 1859 1862 1879 1941 1943 2295 2297 2299 2301 2305 2314 2341 2343 2344 2351 2352 2353 2372 2376 2393 6957 6959 6960 6961 6991 7001 7004 7526 7530 7534 7535 7536 7537 7538 7541 7542 7544 7556 7579 7580 7587 7610
3
+ pocket2 , 2, 10.46, 0.562, 123, 64, -16.6046, 2.1155, 19.5642, A_1004 A_1007 A_1008 A_1011 A_1012 A_1015 A_1016 A_234 A_238 A_241 A_340 A_341 A_342 A_343 A_344 A_345 A_346 A_397 A_400 A_401 A_403 A_404 A_407 A_753 A_756 A_757 A_758 A_760 A_925 A_926, 1660 1661 1697 1698 1699 1720 2469 2478 2481 2486 2488 2496 2500 2501 2509 2511 2514 2515 2897 2902 2905 2926 2928 2929 2933 2936 2937 2949 2950 2951 2957 2959 2960 2984 5762 5764 5786 5787 5788 5793 5802 5803 5819 5822 7094 7095 7097 7104 7105 7106 7700 7720 7728 7729 7730 7749 7751 7753 7754 7756 7757 7780 7784 7785
4
+ pocket3 , 3, 10.41, 0.560, 82, 37, 34.4106, 2.6014, -27.9001, A_1077 A_1080 A_1081 A_1084 A_1125 A_1126 A_1127 A_472 A_516 A_521 A_583 A_584 A_585 A_586 A_587 A_589 A_590 A_593, 3532 3534 3876 3916 3919 4387 4393 4397 4399 4402 4410 4414 4423 4435 4437 4440 4444 4445 4465 8304 8327 8329 8332 8333 8335 8363 8364 8365 8366 8367 8701 8703 8705 8707 8708 8711 8716
5
+ pocket4 , 4, 10.16, 0.546, 62, 43, -5.3047, -3.8206, 9.3708, A_1018 A_1021 A_1022 A_1025 A_233 A_408 A_411 A_414 A_415 A_418 A_719 A_720 A_723 A_724 A_727 A_729, 1646 1648 1650 2987 3019 3020 3021 3045 3047 3053 3055 3076 3080 5471 5473 5480 5500 5501 5502 5503 5506 5507 5508 5529 5530 5533 5547 7807 7808 7809 7810 7811 7816 7817 7838 7841 7842 7843 7844 7845 7847 7872 7873
6
+ pocket5 , 5, 7.85, 0.416, 46, 29, 21.9315, 1.5472, -37.3848, A_1074 A_1123 A_1125 A_1130 A_1199 A_1200 A_1201 A_1203 A_1204 A_1207 A_478 A_479 A_482 A_516 A_517, 3575 3577 3581 3584 3585 3604 3871 3872 3873 3874 3876 3877 3878 3879 8286 8288 8691 8706 8742 8743 9271 9274 9282 9286 9306 9314 9315 9331 9333
7
+ pocket6 , 6, 6.88, 0.354, 79, 44, 22.3561, -10.8629, -17.6775, A_1193 A_433 A_437 A_438 A_439 A_502 A_505 A_506 A_509 A_510 A_511 A_512 A_526 A_527 A_680 A_683, 3209 3234 3235 3237 3239 3241 3259 3759 3761 3762 3763 3764 3765 3786 3787 3789 3811 3812 3814 3824 3827 3829 3832 3833 3834 3837 3947 3956 3957 5153 5154 5155 5156 5157 5158 5159 5160 5184 5187 5190 9220 9221 9222 9223
8
+ pocket7 , 7, 6.72, 0.342, 21, 16, 17.1557, -10.6078, -40.4800, A_475 A_478 A_481 A_485 A_493 A_494 A_497 A_551 A_555 A_559, 3554 3555 3576 3578 3600 3626 3683 3685 3686 3694 3719 4134 4168 4169 4194 4195
9
+ pocket8 , 8, 5.24, 0.244, 71, 33, 28.4088, -2.8641, -38.0768, A_1125 A_1204 A_1208 A_1244 A_472 A_474 A_475 A_479 A_516 A_518 A_519 A_562 A_593 A_596 A_597, 3530 3532 3534 3545 3546 3547 3552 3586 3873 3874 3876 3877 3888 3889 3893 3895 4219 4222 4464 4465 4466 4492 4493 4495 4497 8705 9311 9313 9314 9315 9344 9622 9623
10
+ pocket9 , 9, 3.20, 0.110, 41, 23, 23.4688, 9.6382, -12.0324, A_1101 A_444 A_447 A_448 A_458 A_459 A_461 A_576 A_577 A_580, 3298 3315 3316 3317 3321 3322 3326 3327 3328 3407 3414 3417 3418 3438 3440 3442 4318 4326 4355 4357 4359 4360 8500
11
+ pocket10 , 10, 2.58, 0.074, 25, 22, -21.5952, -7.4859, 14.4474, A_227 A_230 A_231 A_234 A_235 A_299 A_344 A_345 A_346 A_397 A_401, 1586 1615 1624 1626 1657 1659 1660 1661 1672 2149 2504 2508 2509 2511 2514 2515 2519 2521 2905 2933 2936 2937
12
+ pocket11 , 11, 1.82, 0.035, 50, 21, 7.5411, -4.6568, -21.0802, A_1052 A_1057 A_1058 A_1059 A_1061 A_1191 A_1194 A_431 A_434, 3194 3195 3196 3218 8096 8098 8100 8139 8151 8159 8160 8161 8162 8163 8165 8178 9200 9201 9203 9229 9230
13
+ pocket12 , 12, 1.48, 0.020, 20, 15, -38.5546, 18.8206, 31.4792, A_772 A_773 A_776 A_777 A_780 A_793 A_794 A_797, 5907 5917 5940 5942 5949 5951 5953 5977 6077 6078 6079 6087 6088 6111 6113
14
+ pocket13 , 13, 1.17, 0.010, 25, 17, -21.5463, 25.6012, 26.4183, A_802 A_803 A_806 A_807 A_827 A_836 A_837 A_840, 6150 6152 6154 6158 6159 6181 6183 6184 6190 6350 6417 6422 6426 6427 6442 6445 6447
15
+ pocket14 , 14, 1.09, 0.007, 18, 11, 31.7653, -25.9950, -32.2071, A_539 A_542 A_618 A_645 A_653, 4048 4064 4066 4067 4068 4654 4865 4868 4870 4940 4942
16
+ pocket15 , 15, 1.05, 0.006, 19, 13, 13.5811, 1.2135, -43.0397, A_1183 A_1185 A_1200 A_1201 A_482 A_483 A_487 A_490, 3605 3607 3634 3637 3664 9152 9153 9154 9155 9170 9283 9286 9289
17
+ pocket16 , 16, 0.96, 0.005, 4, 9, -43.2383, -0.1992, 48.3950, A_323 A_324 A_374 A_378 A_906 A_962, 2321 2329 2331 2333 2731 2732 2765 6944 7379
binding_pocket_predictions/predict_adcy5/adcy5.pdb_residues.csv ADDED
@@ -0,0 +1,1262 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.1642, -0.2879, 0.0050, 0
3
+ A, 2, SER, 0.0880, -0.3304, 0.0020, 0
4
+ A, 3, GLY, 0.0221, -0.3671, 0.0005, 0
5
+ A, 4, SER, 0.0268, -0.3645, 0.0006, 0
6
+ A, 5, LYS, 0.0126, -0.3724, 0.0004, 0
7
+ A, 6, SER, 0.0282, -0.3637, 0.0006, 0
8
+ A, 7, VAL, 0.0268, -0.3645, 0.0006, 0
9
+ A, 8, SER, 0.0469, -0.3533, 0.0010, 0
10
+ A, 9, PRO, 0.0390, -0.3577, 0.0008, 0
11
+ A, 10, PRO, 0.0380, -0.3583, 0.0008, 0
12
+ A, 11, GLY, 0.0239, -0.3661, 0.0005, 0
13
+ A, 12, TYR, 0.1223, -0.3113, 0.0031, 0
14
+ A, 13, ALA, 0.0472, -0.3532, 0.0010, 0
15
+ A, 14, ALA, 0.0094, -0.3742, 0.0003, 0
16
+ A, 15, GLN, 0.0382, -0.3582, 0.0008, 0
17
+ A, 16, LYS, 0.0076, -0.3752, 0.0003, 0
18
+ A, 17, THR, 0.0168, -0.3701, 0.0004, 0
19
+ A, 18, ALA, 0.0181, -0.3694, 0.0005, 0
20
+ A, 19, ALA, 0.0174, -0.3698, 0.0005, 0
21
+ A, 20, PRO, 0.0165, -0.3702, 0.0004, 0
22
+ A, 21, ALA, 0.0196, -0.3685, 0.0005, 0
23
+ A, 22, PRO, 0.0239, -0.3661, 0.0005, 0
24
+ A, 23, ARG, 0.0536, -0.3496, 0.0011, 0
25
+ A, 24, GLY, 0.0367, -0.3590, 0.0008, 0
26
+ A, 25, GLY, 0.0329, -0.3611, 0.0007, 0
27
+ A, 26, PRO, 0.0217, -0.3674, 0.0005, 0
28
+ A, 27, GLU, 0.0066, -0.3758, 0.0003, 0
29
+ A, 28, HIS, 0.0157, -0.3707, 0.0004, 0
30
+ A, 29, ARG, 0.0438, -0.3550, 0.0009, 0
31
+ A, 30, SER, 0.0456, -0.3540, 0.0009, 0
32
+ A, 31, ALA, 0.0897, -0.3295, 0.0020, 0
33
+ A, 32, TRP, 0.1418, -0.3004, 0.0040, 0
34
+ A, 33, GLY, 0.0881, -0.3303, 0.0020, 0
35
+ A, 34, GLU, 0.0657, -0.3428, 0.0014, 0
36
+ A, 35, ALA, 0.0045, -0.3770, 0.0003, 0
37
+ A, 36, ASP, 0.0128, -0.3723, 0.0004, 0
38
+ A, 37, SER, 0.0207, -0.3679, 0.0005, 0
39
+ A, 38, ARG, 0.0222, -0.3671, 0.0005, 0
40
+ A, 39, ALA, 0.0255, -0.3652, 0.0006, 0
41
+ A, 40, ASN, 0.0584, -0.3469, 0.0012, 0
42
+ A, 41, GLY, 0.0605, -0.3458, 0.0012, 0
43
+ A, 42, TYR, 0.0994, -0.3241, 0.0023, 0
44
+ A, 43, PRO, 0.0261, -0.3649, 0.0006, 0
45
+ A, 44, HIS, 0.0165, -0.3702, 0.0004, 0
46
+ A, 45, ALA, 0.0145, -0.3714, 0.0004, 0
47
+ A, 46, PRO, 0.0188, -0.3690, 0.0005, 0
48
+ A, 47, GLY, 0.0211, -0.3677, 0.0005, 0
49
+ A, 48, GLY, 0.0168, -0.3701, 0.0004, 0
50
+ A, 49, SER, 0.0200, -0.3683, 0.0005, 0
51
+ A, 50, ALA, 0.0312, -0.3621, 0.0007, 0
52
+ A, 51, ARG, 0.0408, -0.3567, 0.0008, 0
53
+ A, 52, GLY, 0.0358, -0.3595, 0.0007, 0
54
+ A, 53, SER, 0.0355, -0.3597, 0.0007, 0
55
+ A, 54, THR, 0.0138, -0.3717, 0.0004, 0
56
+ A, 55, LYS, 0.0111, -0.3733, 0.0004, 0
57
+ A, 56, LYS, 0.0546, -0.3490, 0.0011, 0
58
+ A, 57, PRO, 0.0170, -0.3700, 0.0004, 0
59
+ A, 58, GLY, 0.0194, -0.3687, 0.0005, 0
60
+ A, 59, GLY, 0.0276, -0.3641, 0.0006, 0
61
+ A, 60, ALA, 0.0227, -0.3668, 0.0005, 0
62
+ A, 61, VAL, 0.0328, -0.3612, 0.0007, 0
63
+ A, 62, THR, 0.0448, -0.3545, 0.0009, 0
64
+ A, 63, PRO, 0.0136, -0.3719, 0.0004, 0
65
+ A, 64, GLN, 0.0059, -0.3762, 0.0003, 0
66
+ A, 65, GLN, 0.0059, -0.3762, 0.0003, 0
67
+ A, 66, GLN, 0.0058, -0.3762, 0.0003, 0
68
+ A, 67, GLN, 0.0118, -0.3729, 0.0004, 0
69
+ A, 68, ARG, 0.0522, -0.3504, 0.0011, 0
70
+ A, 69, LEU, 0.0314, -0.3620, 0.0007, 0
71
+ A, 70, ALA, 0.0547, -0.3489, 0.0011, 0
72
+ A, 71, SER, 0.0973, -0.3252, 0.0022, 0
73
+ A, 72, ARG, 0.0709, -0.3399, 0.0015, 0
74
+ A, 73, TRP, 0.2089, -0.2630, 0.0074, 0
75
+ A, 74, ARG, 0.1369, -0.3031, 0.0037, 0
76
+ A, 75, SER, 0.0118, -0.3729, 0.0004, 0
77
+ A, 76, ASP, 0.0033, -0.3776, 0.0003, 0
78
+ A, 77, ASP, 0.0018, -0.3785, 0.0003, 0
79
+ A, 78, ASP, 0.0014, -0.3787, 0.0002, 0
80
+ A, 79, ASP, 0.0011, -0.3788, 0.0002, 0
81
+ A, 80, ASP, 0.0011, -0.3788, 0.0002, 0
82
+ A, 81, PRO, 0.0061, -0.3761, 0.0003, 0
83
+ A, 82, PRO, 0.0117, -0.3730, 0.0004, 0
84
+ A, 83, LEU, 0.0137, -0.3718, 0.0004, 0
85
+ A, 84, SER, 0.0107, -0.3735, 0.0004, 0
86
+ A, 85, GLY, 0.0086, -0.3747, 0.0003, 0
87
+ A, 86, ASP, 0.0084, -0.3748, 0.0003, 0
88
+ A, 87, ASP, 0.0163, -0.3704, 0.0004, 0
89
+ A, 88, PRO, 0.0081, -0.3750, 0.0003, 0
90
+ A, 89, LEU, 0.0134, -0.3720, 0.0004, 0
91
+ A, 90, ALA, 0.0623, -0.3447, 0.0013, 0
92
+ A, 91, GLY, 0.0913, -0.3286, 0.0021, 0
93
+ A, 92, GLY, 0.1159, -0.3149, 0.0029, 0
94
+ A, 93, PHE, 0.9995, 0.1777, 0.1408, 0
95
+ A, 94, GLY, 0.2640, -0.2323, 0.0111, 0
96
+ A, 95, PHE, 0.5596, -0.0676, 0.0448, 0
97
+ A, 96, SER, 0.2440, -0.2435, 0.0097, 0
98
+ A, 97, PHE, 0.2036, -0.2660, 0.0071, 0
99
+ A, 98, ARG, 0.0651, -0.3432, 0.0014, 0
100
+ A, 99, SER, 0.0375, -0.3585, 0.0008, 0
101
+ A, 100, LYS, 0.0428, -0.3556, 0.0009, 0
102
+ A, 101, SER, 0.0464, -0.3536, 0.0009, 0
103
+ A, 102, ALA, 0.0820, -0.3338, 0.0018, 0
104
+ A, 103, TRP, 0.2217, -0.2559, 0.0082, 0
105
+ A, 104, GLN, 0.0401, -0.3571, 0.0008, 0
106
+ A, 105, GLU, 0.0547, -0.3490, 0.0011, 0
107
+ A, 106, ARG, 0.0265, -0.3647, 0.0006, 0
108
+ A, 107, GLY, 0.0229, -0.3667, 0.0005, 0
109
+ A, 108, GLY, 0.0225, -0.3669, 0.0005, 0
110
+ A, 109, ASP, 0.0371, -0.3588, 0.0008, 0
111
+ A, 110, ASP, 0.0297, -0.3629, 0.0006, 0
112
+ A, 111, CYS, 0.0727, -0.3389, 0.0015, 0
113
+ A, 112, GLY, 0.0614, -0.3452, 0.0013, 0
114
+ A, 113, ARG, 0.0668, -0.3422, 0.0014, 0
115
+ A, 114, GLY, 0.0441, -0.3549, 0.0009, 0
116
+ A, 115, SER, 0.0423, -0.3559, 0.0009, 0
117
+ A, 116, ARG, 0.0408, -0.3567, 0.0008, 0
118
+ A, 117, ARG, 0.0497, -0.3518, 0.0010, 0
119
+ A, 118, GLN, 0.0365, -0.3591, 0.0008, 0
120
+ A, 119, ARG, 0.0556, -0.3485, 0.0011, 0
121
+ A, 120, ARG, 0.0557, -0.3484, 0.0011, 0
122
+ A, 121, GLY, 0.0390, -0.3577, 0.0008, 0
123
+ A, 122, ALA, 0.0271, -0.3644, 0.0006, 0
124
+ A, 123, ALA, 0.0093, -0.3743, 0.0003, 0
125
+ A, 124, SER, 0.0236, -0.3663, 0.0005, 0
126
+ A, 125, GLY, 0.0193, -0.3687, 0.0005, 0
127
+ A, 126, GLY, 0.0192, -0.3688, 0.0005, 0
128
+ A, 127, SER, 0.0245, -0.3658, 0.0006, 0
129
+ A, 128, THR, 0.0151, -0.3710, 0.0004, 0
130
+ A, 129, ARG, 0.0186, -0.3691, 0.0005, 0
131
+ A, 130, ALA, 0.0184, -0.3692, 0.0005, 0
132
+ A, 131, PRO, 0.0093, -0.3743, 0.0003, 0
133
+ A, 132, PRO, 0.0041, -0.3772, 0.0003, 0
134
+ A, 133, ALA, 0.0105, -0.3736, 0.0004, 0
135
+ A, 134, GLY, 0.0212, -0.3676, 0.0005, 0
136
+ A, 135, GLY, 0.0366, -0.3591, 0.0008, 0
137
+ A, 136, GLY, 0.0477, -0.3529, 0.0010, 0
138
+ A, 137, GLY, 0.0549, -0.3489, 0.0011, 0
139
+ A, 138, GLY, 0.0434, -0.3553, 0.0009, 0
140
+ A, 139, SER, 0.0319, -0.3617, 0.0007, 0
141
+ A, 140, ALA, 0.0095, -0.3741, 0.0003, 0
142
+ A, 141, ALA, 0.0122, -0.3727, 0.0004, 0
143
+ A, 142, ALA, 0.0147, -0.3713, 0.0004, 0
144
+ A, 143, ALA, 0.0134, -0.3720, 0.0004, 0
145
+ A, 144, ALA, 0.0110, -0.3733, 0.0004, 0
146
+ A, 145, SER, 0.0092, -0.3743, 0.0003, 0
147
+ A, 146, ALA, 0.0127, -0.3724, 0.0004, 0
148
+ A, 147, GLY, 0.0114, -0.3731, 0.0004, 0
149
+ A, 148, GLY, 0.0097, -0.3741, 0.0003, 0
150
+ A, 149, THR, 0.0043, -0.3770, 0.0003, 0
151
+ A, 150, GLU, 0.0110, -0.3733, 0.0004, 0
152
+ A, 151, VAL, 0.0343, -0.3603, 0.0007, 0
153
+ A, 152, ARG, 0.0332, -0.3609, 0.0007, 0
154
+ A, 153, PRO, 0.0529, -0.3500, 0.0011, 0
155
+ A, 154, ARG, 0.0458, -0.3539, 0.0009, 0
156
+ A, 155, SER, 0.0774, -0.3363, 0.0017, 0
157
+ A, 156, VAL, 0.0509, -0.3511, 0.0010, 0
158
+ A, 157, GLU, 0.0906, -0.3290, 0.0020, 0
159
+ A, 158, VAL, 0.0807, -0.3345, 0.0018, 0
160
+ A, 159, GLY, 0.0154, -0.3709, 0.0004, 0
161
+ A, 160, LEU, 0.4389, -0.1348, 0.0281, 0
162
+ A, 161, GLU, 0.0654, -0.3430, 0.0014, 0
163
+ A, 162, GLU, 0.0085, -0.3747, 0.0003, 0
164
+ A, 163, ARG, 0.0520, -0.3505, 0.0011, 0
165
+ A, 164, ARG, 0.3207, -0.2007, 0.0157, 0
166
+ A, 165, GLY, 0.0192, -0.3688, 0.0005, 0
167
+ A, 166, LYS, 0.0586, -0.3468, 0.0012, 0
168
+ A, 167, GLY, 0.0243, -0.3659, 0.0006, 0
169
+ A, 168, ARG, 0.0423, -0.3559, 0.0009, 0
170
+ A, 169, ALA, 0.1001, -0.3236, 0.0023, 0
171
+ A, 170, ALA, 0.1323, -0.3057, 0.0035, 0
172
+ A, 171, ASP, 0.0174, -0.3697, 0.0005, 0
173
+ A, 172, GLU, 0.0167, -0.3702, 0.0004, 0
174
+ A, 173, LEU, 0.3262, -0.1977, 0.0162, 0
175
+ A, 174, GLU, 0.1144, -0.3157, 0.0028, 0
176
+ A, 175, ALA, 0.0024, -0.3781, 0.0003, 0
177
+ A, 176, GLY, 0.0166, -0.3702, 0.0004, 0
178
+ A, 177, ALA, 0.0511, -0.3510, 0.0010, 0
179
+ A, 178, VAL, 0.0297, -0.3629, 0.0006, 0
180
+ A, 179, GLU, 0.0053, -0.3765, 0.0003, 0
181
+ A, 180, GLY, 0.0049, -0.3767, 0.0003, 0
182
+ A, 181, GLY, 0.0052, -0.3765, 0.0003, 0
183
+ A, 182, GLU, 0.0043, -0.3770, 0.0003, 0
184
+ A, 183, GLY, 0.0035, -0.3775, 0.0003, 0
185
+ A, 184, SER, 0.0055, -0.3764, 0.0003, 0
186
+ A, 185, GLY, 0.0087, -0.3746, 0.0003, 0
187
+ A, 186, ASP, 0.0116, -0.3730, 0.0004, 0
188
+ A, 187, GLY, 0.0189, -0.3689, 0.0005, 0
189
+ A, 188, GLY, 0.0195, -0.3686, 0.0005, 0
190
+ A, 189, SER, 0.0327, -0.3612, 0.0007, 0
191
+ A, 190, SER, 0.0198, -0.3684, 0.0005, 0
192
+ A, 191, ALA, 0.0038, -0.3773, 0.0003, 0
193
+ A, 192, ASP, 0.0080, -0.3750, 0.0003, 0
194
+ A, 193, SER, 0.0088, -0.3745, 0.0003, 0
195
+ A, 194, GLY, 0.0089, -0.3745, 0.0003, 0
196
+ A, 195, SER, 0.0104, -0.3736, 0.0004, 0
197
+ A, 196, GLY, 0.0123, -0.3726, 0.0004, 0
198
+ A, 197, ALA, 0.0085, -0.3747, 0.0003, 0
199
+ A, 198, GLY, 0.0078, -0.3751, 0.0003, 0
200
+ A, 199, PRO, 0.0078, -0.3751, 0.0003, 0
201
+ A, 200, GLY, 0.0054, -0.3764, 0.0003, 0
202
+ A, 201, ALA, 0.0133, -0.3720, 0.0004, 0
203
+ A, 202, VAL, 0.0243, -0.3659, 0.0006, 0
204
+ A, 203, LEU, 0.1193, -0.3130, 0.0030, 0
205
+ A, 204, SER, 0.0875, -0.3307, 0.0019, 0
206
+ A, 205, LEU, 0.0896, -0.3295, 0.0020, 0
207
+ A, 206, GLY, 0.0586, -0.3468, 0.0012, 0
208
+ A, 207, ALA, 0.1130, -0.3165, 0.0028, 0
209
+ A, 208, CYS, 0.2530, -0.2384, 0.0103, 0
210
+ A, 209, CYS, 0.2204, -0.2566, 0.0081, 0
211
+ A, 210, LEU, 0.0842, -0.3325, 0.0019, 0
212
+ A, 211, ALA, 0.1729, -0.2831, 0.0054, 0
213
+ A, 212, LEU, 1.7218, 0.5803, 0.3433, 0
214
+ A, 213, LEU, 0.4236, -0.1433, 0.0263, 0
215
+ A, 214, GLN, 0.0985, -0.3246, 0.0023, 0
216
+ A, 215, ILE, 1.6320, 0.5302, 0.3190, 0
217
+ A, 216, PHE, 1.3952, 0.3983, 0.2524, 0
218
+ A, 217, ARG, 0.2321, -0.2501, 0.0089, 0
219
+ A, 218, SER, 0.2166, -0.2587, 0.0079, 0
220
+ A, 219, LYS, 0.6260, -0.0305, 0.0558, 0
221
+ A, 220, LYS, 0.1221, -0.3114, 0.0031, 0
222
+ A, 221, PHE, 0.3124, -0.2053, 0.0150, 0
223
+ A, 222, PRO, 0.1434, -0.2995, 0.0040, 0
224
+ A, 223, SER, 0.0751, -0.3376, 0.0016, 0
225
+ A, 224, ASP, 0.0158, -0.3707, 0.0004, 0
226
+ A, 225, LYS, 0.1109, -0.3176, 0.0027, 0
227
+ A, 226, LEU, 0.1540, -0.2936, 0.0045, 0
228
+ A, 227, GLU, 0.3056, -0.2091, 0.0144, 10
229
+ A, 228, ARG, 0.2478, -0.2413, 0.0100, 0
230
+ A, 229, LEU, 0.2156, -0.2593, 0.0078, 0
231
+ A, 230, TYR, 0.3430, -0.1883, 0.0178, 10
232
+ A, 231, GLN, 0.8743, 0.1079, 0.1089, 10
233
+ A, 232, ARG, 0.3245, -0.1986, 0.0161, 0
234
+ A, 233, TYR, 1.9217, 0.6917, 0.3943, 4
235
+ A, 234, PHE, 0.7213, 0.0226, 0.0741, 2
236
+ A, 235, PHE, 0.7904, 0.0611, 0.0890, 10
237
+ A, 236, ARG, 0.2181, -0.2579, 0.0079, 0
238
+ A, 237, LEU, 0.1868, -0.2753, 0.0061, 0
239
+ A, 238, ASN, 0.6660, -0.0082, 0.0630, 2
240
+ A, 239, GLN, 0.2345, -0.2487, 0.0090, 0
241
+ A, 240, SER, 0.4093, -0.1513, 0.0246, 0
242
+ A, 241, SER, 0.2113, -0.2617, 0.0075, 2
243
+ A, 242, LEU, 0.1086, -0.3189, 0.0026, 0
244
+ A, 243, THR, 0.1751, -0.2819, 0.0055, 0
245
+ A, 244, MET, 0.4400, -0.1342, 0.0282, 0
246
+ A, 245, LEU, 0.2529, -0.2385, 0.0103, 0
247
+ A, 246, MET, 0.1574, -0.2917, 0.0047, 0
248
+ A, 247, ALA, 0.2473, -0.2416, 0.0099, 0
249
+ A, 248, VAL, 0.1914, -0.2728, 0.0064, 0
250
+ A, 249, LEU, 0.5189, -0.0902, 0.0386, 0
251
+ A, 250, VAL, 0.2087, -0.2632, 0.0074, 0
252
+ A, 251, LEU, 0.1905, -0.2733, 0.0063, 0
253
+ A, 252, VAL, 0.0073, -0.3754, 0.0003, 0
254
+ A, 253, CYS, 0.3191, -0.2016, 0.0156, 0
255
+ A, 254, LEU, 0.3227, -0.1996, 0.0159, 0
256
+ A, 255, VAL, 0.8567, 0.0981, 0.1045, 0
257
+ A, 256, MET, 2.5517, 1.0428, 0.5320, 1
258
+ A, 257, LEU, 0.6903, 0.0053, 0.0677, 0
259
+ A, 258, ALA, 0.5212, -0.0890, 0.0390, 0
260
+ A, 259, PHE, 4.6746, 2.2262, 0.8008, 1
261
+ A, 260, HIS, 2.0015, 0.7362, 0.4138, 1
262
+ A, 261, ALA, 0.1212, -0.3119, 0.0031, 0
263
+ A, 262, ALA, 0.3254, -0.1981, 0.0162, 0
264
+ A, 263, ARG, 0.4073, -0.1524, 0.0244, 1
265
+ A, 264, PRO, 0.1273, -0.3085, 0.0033, 0
266
+ A, 265, PRO, 0.1323, -0.3057, 0.0036, 0
267
+ A, 266, LEU, 0.1679, -0.2858, 0.0052, 0
268
+ A, 267, GLN, 0.1584, -0.2912, 0.0047, 0
269
+ A, 268, LEU, 0.0662, -0.3426, 0.0014, 0
270
+ A, 269, PRO, 0.1168, -0.3143, 0.0029, 0
271
+ A, 270, TYR, 2.3062, 0.9060, 0.4821, 1
272
+ A, 271, LEU, 0.1824, -0.2778, 0.0059, 0
273
+ A, 272, ALA, 0.0673, -0.3419, 0.0014, 0
274
+ A, 273, VAL, 0.2660, -0.2312, 0.0113, 0
275
+ A, 274, LEU, 0.3963, -0.1586, 0.0232, 0
276
+ A, 275, ALA, 0.1069, -0.3199, 0.0026, 0
277
+ A, 276, ALA, 0.1412, -0.3007, 0.0039, 0
278
+ A, 277, ALA, 0.4022, -0.1553, 0.0238, 0
279
+ A, 278, VAL, 0.1197, -0.3127, 0.0030, 0
280
+ A, 279, GLY, 0.0653, -0.3431, 0.0014, 0
281
+ A, 280, VAL, 0.2373, -0.2472, 0.0092, 0
282
+ A, 281, ILE, 0.4010, -0.1560, 0.0237, 0
283
+ A, 282, LEU, 0.1923, -0.2723, 0.0064, 0
284
+ A, 283, ILE, 0.1741, -0.2824, 0.0055, 0
285
+ A, 284, MET, 0.5414, -0.0777, 0.0420, 0
286
+ A, 285, ALA, 0.1156, -0.3150, 0.0029, 0
287
+ A, 286, VAL, 0.1171, -0.3142, 0.0029, 0
288
+ A, 287, LEU, 0.4610, -0.1225, 0.0308, 0
289
+ A, 288, CYS, 0.1587, -0.2910, 0.0047, 0
290
+ A, 289, ASN, 0.1218, -0.3116, 0.0031, 0
291
+ A, 290, ARG, 0.0706, -0.3401, 0.0015, 0
292
+ A, 291, ALA, 0.1410, -0.3009, 0.0039, 0
293
+ A, 292, ALA, 0.0713, -0.3397, 0.0015, 0
294
+ A, 293, PHE, 0.5568, -0.0691, 0.0443, 0
295
+ A, 294, HIS, 0.0871, -0.3309, 0.0019, 0
296
+ A, 295, GLN, 0.1729, -0.2831, 0.0054, 0
297
+ A, 296, ASP, 0.4626, -0.1216, 0.0310, 0
298
+ A, 297, HIS, 0.3797, -0.1678, 0.0214, 0
299
+ A, 298, MET, 0.5752, -0.0588, 0.0473, 0
300
+ A, 299, GLY, 0.5119, -0.0941, 0.0376, 10
301
+ A, 300, LEU, 0.6571, -0.0132, 0.0613, 0
302
+ A, 301, ALA, 0.3632, -0.1770, 0.0197, 0
303
+ A, 302, CYS, 0.2447, -0.2431, 0.0097, 0
304
+ A, 303, TYR, 0.7791, 0.0548, 0.0865, 0
305
+ A, 304, ALA, 0.2855, -0.2203, 0.0128, 0
306
+ A, 305, LEU, 0.5672, -0.0633, 0.0460, 0
307
+ A, 306, ILE, 0.4159, -0.1477, 0.0253, 0
308
+ A, 307, ALA, 0.2166, -0.2588, 0.0079, 0
309
+ A, 308, VAL, 0.5529, -0.0713, 0.0437, 0
310
+ A, 309, VAL, 0.5321, -0.0829, 0.0406, 0
311
+ A, 310, LEU, 0.1690, -0.2853, 0.0052, 0
312
+ A, 311, ALA, 0.2208, -0.2564, 0.0081, 0
313
+ A, 312, VAL, 0.5547, -0.0703, 0.0440, 0
314
+ A, 313, GLN, 0.1675, -0.2861, 0.0051, 0
315
+ A, 314, VAL, 0.1205, -0.3123, 0.0031, 0
316
+ A, 315, VAL, 0.2648, -0.2319, 0.0112, 0
317
+ A, 316, GLY, 1.0618, 0.2124, 0.1576, 0
318
+ A, 317, LEU, 0.2695, -0.2292, 0.0115, 0
319
+ A, 318, LEU, 0.2207, -0.2564, 0.0081, 0
320
+ A, 319, LEU, 0.3053, -0.2093, 0.0144, 0
321
+ A, 320, PRO, 1.6900, 0.5625, 0.3348, 1
322
+ A, 321, GLN, 0.3976, -0.1579, 0.0233, 1
323
+ A, 322, PRO, 0.2035, -0.2660, 0.0071, 1
324
+ A, 323, ARG, 0.4303, -0.1396, 0.0271, 16
325
+ A, 324, SER, 0.7599, 0.0441, 0.0822, 16
326
+ A, 325, ALA, 0.4773, -0.1134, 0.0328, 0
327
+ A, 326, SER, 2.0557, 0.7664, 0.4264, 1
328
+ A, 327, GLU, 5.7397, 2.8199, 0.8678, 1
329
+ A, 328, GLY, 3.1210, 1.3602, 0.6296, 0
330
+ A, 329, ILE, 0.2916, -0.2169, 0.0133, 0
331
+ A, 330, TRP, 5.1592, 2.4963, 0.8354, 1
332
+ A, 331, TRP, 4.7653, 2.2767, 0.8079, 1
333
+ A, 332, THR, 0.0000, -0.3795, 0.0002, 0
334
+ A, 333, VAL, 0.0097, -0.3741, 0.0003, 0
335
+ A, 334, PHE, 0.0748, -0.3378, 0.0016, 0
336
+ A, 335, PHE, 0.5100, -0.0952, 0.0373, 0
337
+ A, 336, ILE, 0.0365, -0.3591, 0.0008, 0
338
+ A, 337, TYR, 0.0867, -0.3311, 0.0019, 0
339
+ A, 338, THR, 0.2657, -0.2314, 0.0112, 0
340
+ A, 339, ILE, 0.2278, -0.2525, 0.0086, 0
341
+ A, 340, TYR, 0.4444, -0.1317, 0.0288, 2
342
+ A, 341, THR, 0.8873, 0.1151, 0.1120, 2
343
+ A, 342, LEU, 0.4363, -0.1362, 0.0278, 2
344
+ A, 343, LEU, 0.3869, -0.1638, 0.0222, 2
345
+ A, 344, PRO, 0.8043, 0.0688, 0.0921, 2
346
+ A, 345, VAL, 0.5902, -0.0505, 0.0497, 2
347
+ A, 346, ARG, 0.8687, 0.1048, 0.1075, 2
348
+ A, 347, MET, 0.5745, -0.0592, 0.0472, 0
349
+ A, 348, ARG, 0.1761, -0.2813, 0.0056, 0
350
+ A, 349, ALA, 0.1988, -0.2687, 0.0068, 0
351
+ A, 350, ALA, 0.0403, -0.3570, 0.0008, 0
352
+ A, 351, VAL, 0.4796, -0.1121, 0.0332, 0
353
+ A, 352, LEU, 0.1654, -0.2873, 0.0050, 0
354
+ A, 353, SER, 0.1780, -0.2803, 0.0057, 0
355
+ A, 354, GLY, 0.1866, -0.2754, 0.0061, 0
356
+ A, 355, VAL, 0.5819, -0.0551, 0.0484, 0
357
+ A, 356, LEU, 0.2525, -0.2387, 0.0103, 0
358
+ A, 357, LEU, 0.0405, -0.3569, 0.0008, 0
359
+ A, 358, SER, 0.3266, -0.1974, 0.0163, 0
360
+ A, 359, ALA, 0.3497, -0.1846, 0.0184, 0
361
+ A, 360, LEU, 0.1030, -0.3220, 0.0024, 0
362
+ A, 361, HIS, 0.1612, -0.2896, 0.0048, 0
363
+ A, 362, LEU, 0.3541, -0.1821, 0.0188, 0
364
+ A, 363, ALA, 0.1608, -0.2899, 0.0048, 0
365
+ A, 364, ILE, 0.2700, -0.2290, 0.0116, 0
366
+ A, 365, ALA, 0.1676, -0.2860, 0.0051, 0
367
+ A, 366, LEU, 0.2212, -0.2562, 0.0081, 0
368
+ A, 367, ARG, 0.0998, -0.3238, 0.0023, 0
369
+ A, 368, THR, 0.2886, -0.2186, 0.0130, 0
370
+ A, 369, ASN, 0.2117, -0.2615, 0.0075, 0
371
+ A, 370, ALA, 0.0312, -0.3621, 0.0007, 0
372
+ A, 371, GLN, 0.0574, -0.3474, 0.0012, 0
373
+ A, 372, ASP, 0.3291, -0.1960, 0.0165, 0
374
+ A, 373, GLN, 0.0781, -0.3359, 0.0017, 0
375
+ A, 374, PHE, 0.5686, -0.0625, 0.0462, 16
376
+ A, 375, LEU, 0.0590, -0.3466, 0.0012, 0
377
+ A, 376, LEU, 0.1081, -0.3192, 0.0026, 0
378
+ A, 377, LYS, 0.2184, -0.2577, 0.0080, 0
379
+ A, 378, GLN, 0.3112, -0.2060, 0.0149, 16
380
+ A, 379, LEU, 0.2024, -0.2666, 0.0070, 0
381
+ A, 380, VAL, 0.1373, -0.3029, 0.0038, 0
382
+ A, 381, SER, 0.0166, -0.3702, 0.0004, 0
383
+ A, 382, ASN, 0.1960, -0.2702, 0.0066, 0
384
+ A, 383, VAL, 0.3861, -0.1642, 0.0221, 0
385
+ A, 384, LEU, 0.4739, -0.1153, 0.0324, 0
386
+ A, 385, ILE, 0.0217, -0.3673, 0.0005, 0
387
+ A, 386, PHE, 0.2911, -0.2172, 0.0133, 0
388
+ A, 387, SER, 0.5336, -0.0821, 0.0409, 0
389
+ A, 388, CYS, 0.0339, -0.3606, 0.0007, 0
390
+ A, 389, THR, 0.0103, -0.3737, 0.0004, 0
391
+ A, 390, ASN, 0.4702, -0.1174, 0.0319, 0
392
+ A, 391, ILE, 1.9679, 0.7174, 0.4056, 0
393
+ A, 392, VAL, 0.0086, -0.3747, 0.0003, 0
394
+ A, 393, GLY, 0.0013, -0.3787, 0.0002, 0
395
+ A, 394, VAL, 1.7119, 0.5747, 0.3407, 0
396
+ A, 395, CYS, 2.9424, 1.2606, 0.6018, 0
397
+ A, 396, THR, 1.3167, 0.3545, 0.2298, 0
398
+ A, 397, HIS, 0.4653, -0.1201, 0.0313, 2
399
+ A, 398, TYR, 1.2738, 0.3306, 0.2174, 0
400
+ A, 399, PRO, 1.6747, 0.5540, 0.3306, 0
401
+ A, 400, ALA, 1.1775, 0.2769, 0.1899, 2
402
+ A, 401, GLU, 0.8363, 0.0867, 0.0996, 2
403
+ A, 402, VAL, 0.4749, -0.1147, 0.0325, 0
404
+ A, 403, SER, 0.7401, 0.0331, 0.0780, 2
405
+ A, 404, GLN, 1.3797, 0.3896, 0.2478, 2
406
+ A, 405, ARG, 0.6038, -0.0429, 0.0519, 0
407
+ A, 406, GLN, 0.4331, -0.1380, 0.0274, 0
408
+ A, 407, ALA, 0.9576, 0.1543, 0.1298, 2
409
+ A, 408, PHE, 1.4468, 0.4270, 0.2674, 4
410
+ A, 409, GLN, 0.2823, -0.2221, 0.0125, 0
411
+ A, 410, GLU, 0.4958, -0.1031, 0.0353, 0
412
+ A, 411, THR, 3.3357, 1.4799, 0.6609, 4
413
+ A, 412, ARG, 0.3859, -0.1644, 0.0220, 0
414
+ A, 413, GLU, 0.1862, -0.2757, 0.0061, 0
415
+ A, 414, CYS, 0.4715, -0.1167, 0.0321, 4
416
+ A, 415, ILE, 2.4046, 0.9609, 0.5027, 4
417
+ A, 416, GLN, 0.1517, -0.2949, 0.0044, 0
418
+ A, 417, ALA, 0.1608, -0.2899, 0.0048, 0
419
+ A, 418, ARG, 0.4839, -0.1097, 0.0337, 4
420
+ A, 419, LEU, 0.4358, -0.1366, 0.0277, 0
421
+ A, 420, HIS, 0.3096, -0.2069, 0.0148, 0
422
+ A, 421, SER, 0.1215, -0.3117, 0.0031, 0
423
+ A, 422, GLN, 0.3672, -0.1748, 0.0201, 0
424
+ A, 423, ARG, 0.7197, 0.0217, 0.0737, 0
425
+ A, 424, GLU, 0.1493, -0.2962, 0.0043, 0
426
+ A, 425, ASN, 0.1582, -0.2913, 0.0047, 0
427
+ A, 426, GLN, 0.6610, -0.0110, 0.0621, 0
428
+ A, 427, GLN, 0.2913, -0.2171, 0.0133, 0
429
+ A, 428, GLN, 0.1102, -0.3180, 0.0027, 0
430
+ A, 429, GLU, 0.1444, -0.2990, 0.0041, 0
431
+ A, 430, ARG, 0.7739, 0.0519, 0.0854, 0
432
+ A, 431, LEU, 0.3179, -0.2023, 0.0155, 11
433
+ A, 432, LEU, 0.3867, -0.1639, 0.0221, 0
434
+ A, 433, LEU, 0.3399, -0.1900, 0.0176, 6
435
+ A, 434, SER, 0.4136, -0.1489, 0.0251, 11
436
+ A, 435, VAL, 0.4558, -0.1254, 0.0301, 0
437
+ A, 436, LEU, 0.6408, -0.0223, 0.0584, 0
438
+ A, 437, PRO, 0.5902, -0.0505, 0.0497, 6
439
+ A, 438, ARG, 0.7976, 0.0651, 0.0906, 6
440
+ A, 439, HIS, 0.3425, -0.1886, 0.0178, 6
441
+ A, 440, VAL, 0.4188, -0.1460, 0.0257, 0
442
+ A, 441, ALA, 0.3814, -0.1669, 0.0216, 0
443
+ A, 442, MET, 0.4593, -0.1235, 0.0305, 0
444
+ A, 443, GLU, 0.0449, -0.3545, 0.0009, 0
445
+ A, 444, MET, 0.8956, 0.1198, 0.1140, 9
446
+ A, 445, LYS, 0.4681, -0.1185, 0.0317, 0
447
+ A, 446, ALA, 0.0088, -0.3746, 0.0003, 0
448
+ A, 447, ASP, 0.1812, -0.2785, 0.0058, 9
449
+ A, 448, ILE, 0.9828, 0.1683, 0.1364, 9
450
+ A, 449, ASN, 0.0609, -0.3455, 0.0013, 0
451
+ A, 450, ALA, 0.0083, -0.3749, 0.0003, 0
452
+ A, 451, LYS, 0.0292, -0.3632, 0.0006, 0
453
+ A, 452, GLN, 0.0787, -0.3356, 0.0017, 0
454
+ A, 453, GLU, 0.0158, -0.3707, 0.0004, 0
455
+ A, 454, ASP, 0.0645, -0.3435, 0.0013, 0
456
+ A, 455, MET, 0.2158, -0.2592, 0.0078, 0
457
+ A, 456, MET, 0.4443, -0.1318, 0.0287, 0
458
+ A, 457, PHE, 0.8290, 0.0826, 0.0980, 0
459
+ A, 458, HIS, 0.5021, -0.0996, 0.0362, 9
460
+ A, 459, LYS, 0.5698, -0.0619, 0.0464, 9
461
+ A, 460, ILE, 0.2133, -0.2606, 0.0077, 0
462
+ A, 461, TYR, 0.6101, -0.0394, 0.0530, 9
463
+ A, 462, ILE, 0.1286, -0.3078, 0.0034, 0
464
+ A, 463, GLN, 0.1145, -0.3156, 0.0028, 0
465
+ A, 464, LYS, 0.1928, -0.2720, 0.0065, 0
466
+ A, 465, HIS, 0.1166, -0.3145, 0.0029, 0
467
+ A, 466, ASP, 0.1344, -0.3045, 0.0036, 0
468
+ A, 467, ASN, 0.2222, -0.2556, 0.0082, 0
469
+ A, 468, VAL, 0.0051, -0.3766, 0.0003, 0
470
+ A, 469, SER, 0.0000, -0.3795, 0.0002, 0
471
+ A, 470, ILE, 0.0000, -0.3795, 0.0002, 0
472
+ A, 471, LEU, 0.0000, -0.3795, 0.0002, 0
473
+ A, 472, PHE, 1.0709, 0.2175, 0.1602, 3
474
+ A, 473, ALA, 0.0320, -0.3616, 0.0007, 0
475
+ A, 474, ASP, 0.8814, 0.1118, 0.1106, 8
476
+ A, 475, ILE, 3.0490, 1.3200, 0.6187, 7
477
+ A, 476, GLU, 0.0815, -0.3341, 0.0018, 0
478
+ A, 477, GLY, 0.1114, -0.3174, 0.0027, 0
479
+ A, 478, PHE, 3.7405, 1.7055, 0.7130, 5
480
+ A, 479, THR, 0.7947, 0.0635, 0.0900, 5
481
+ A, 480, SER, 0.1294, -0.3073, 0.0034, 0
482
+ A, 481, LEU, 3.2767, 1.4470, 0.6525, 7
483
+ A, 482, ALA, 0.8526, 0.0958, 0.1035, 5
484
+ A, 483, SER, 0.2191, -0.2573, 0.0080, 15
485
+ A, 484, GLN, 0.0518, -0.3506, 0.0011, 0
486
+ A, 485, CYS, 0.5255, -0.0865, 0.0396, 7
487
+ A, 486, THR, 0.1197, -0.3127, 0.0030, 0
488
+ A, 487, ALA, 0.2620, -0.2334, 0.0110, 15
489
+ A, 488, GLN, 0.2909, -0.2173, 0.0132, 0
490
+ A, 489, GLU, 0.1485, -0.2967, 0.0043, 0
491
+ A, 490, LEU, 1.5361, 0.4768, 0.2927, 15
492
+ A, 491, VAL, 0.0090, -0.3744, 0.0003, 0
493
+ A, 492, MET, 0.0996, -0.3239, 0.0023, 0
494
+ A, 493, THR, 3.2857, 1.4520, 0.6538, 7
495
+ A, 494, LEU, 2.7386, 1.1470, 0.5667, 7
496
+ A, 495, ASN, 0.5560, -0.0695, 0.0442, 0
497
+ A, 496, GLU, 0.1922, -0.2723, 0.0064, 0
498
+ A, 497, LEU, 2.9986, 1.2919, 0.6110, 7
499
+ A, 498, PHE, 0.1417, -0.3005, 0.0040, 0
500
+ A, 499, ALA, 0.5194, -0.0900, 0.0387, 0
501
+ A, 500, ARG, 0.3609, -0.1783, 0.0195, 0
502
+ A, 501, PHE, 0.0196, -0.3685, 0.0005, 0
503
+ A, 502, ASP, 0.2840, -0.2212, 0.0127, 6
504
+ A, 503, LYS, 0.3164, -0.2031, 0.0154, 0
505
+ A, 504, LEU, 0.0801, -0.3348, 0.0017, 0
506
+ A, 505, ALA, 0.1093, -0.3185, 0.0027, 6
507
+ A, 506, ALA, 0.5333, -0.0822, 0.0408, 6
508
+ A, 507, GLU, 0.5210, -0.0891, 0.0389, 0
509
+ A, 508, ASN, 0.5291, -0.0845, 0.0402, 0
510
+ A, 509, HIS, 0.7918, 0.0619, 0.0893, 6
511
+ A, 510, CYS, 0.6903, 0.0053, 0.0677, 6
512
+ A, 511, LEU, 1.6835, 0.5589, 0.3330, 6
513
+ A, 512, ARG, 0.9147, 0.1304, 0.1189, 6
514
+ A, 513, ILE, 0.3236, -0.1991, 0.0160, 0
515
+ A, 514, LYS, 0.8204, 0.0778, 0.0960, 0
516
+ A, 515, ILE, 0.1975, -0.2694, 0.0067, 0
517
+ A, 516, LEU, 3.2506, 1.4324, 0.6488, 3
518
+ A, 517, GLY, 2.1707, 0.8305, 0.4525, 5
519
+ A, 518, ASP, 1.6401, 0.5347, 0.3212, 8
520
+ A, 519, CYS, 0.9312, 0.1396, 0.1231, 8
521
+ A, 520, TYR, 0.0199, -0.3684, 0.0005, 0
522
+ A, 521, TYR, 0.7682, 0.0487, 0.0841, 3
523
+ A, 522, CYS, 0.0000, -0.3795, 0.0002, 0
524
+ A, 523, VAL, 0.0666, -0.3424, 0.0014, 0
525
+ A, 524, SER, 0.1015, -0.3229, 0.0024, 0
526
+ A, 525, GLY, 0.1371, -0.3031, 0.0038, 0
527
+ A, 526, LEU, 0.5599, -0.0674, 0.0448, 6
528
+ A, 527, PRO, 0.7145, 0.0188, 0.0726, 6
529
+ A, 528, GLU, 0.2547, -0.2375, 0.0104, 0
530
+ A, 529, ALA, 0.0713, -0.3397, 0.0015, 0
531
+ A, 530, ARG, 0.6355, -0.0252, 0.0574, 0
532
+ A, 531, ALA, 0.0564, -0.3480, 0.0012, 0
533
+ A, 532, ASP, 0.7598, 0.0441, 0.0822, 0
534
+ A, 533, HIS, 0.0341, -0.3605, 0.0007, 0
535
+ A, 534, ALA, 0.0018, -0.3785, 0.0003, 0
536
+ A, 535, HIS, 0.5791, -0.0567, 0.0479, 0
537
+ A, 536, CYS, 0.6463, -0.0192, 0.0593, 0
538
+ A, 537, CYS, 0.0926, -0.3279, 0.0021, 0
539
+ A, 538, VAL, 0.0824, -0.3335, 0.0018, 0
540
+ A, 539, GLU, 0.6938, 0.0073, 0.0684, 14
541
+ A, 540, MET, 0.0528, -0.3500, 0.0011, 0
542
+ A, 541, GLY, 0.0339, -0.3606, 0.0007, 0
543
+ A, 542, MET, 0.3223, -0.1998, 0.0159, 14
544
+ A, 543, ASP, 0.1485, -0.2967, 0.0043, 0
545
+ A, 544, MET, 0.0163, -0.3704, 0.0004, 0
546
+ A, 545, ILE, 0.1948, -0.2709, 0.0066, 0
547
+ A, 546, GLU, 0.1753, -0.2818, 0.0055, 0
548
+ A, 547, ALA, 0.1145, -0.3156, 0.0029, 0
549
+ A, 548, ILE, 1.8227, 0.6365, 0.3695, 0
550
+ A, 549, SER, 0.0515, -0.3507, 0.0011, 0
551
+ A, 550, LEU, 0.1203, -0.3124, 0.0031, 0
552
+ A, 551, VAL, 1.6321, 0.5302, 0.3190, 7
553
+ A, 552, ARG, 0.0902, -0.3292, 0.0020, 0
554
+ A, 553, GLU, 0.0078, -0.3751, 0.0003, 0
555
+ A, 554, VAL, 0.0803, -0.3347, 0.0017, 0
556
+ A, 555, THR, 0.6865, 0.0032, 0.0670, 7
557
+ A, 556, GLY, 0.0039, -0.3773, 0.0003, 0
558
+ A, 557, VAL, 1.3075, 0.3494, 0.2272, 0
559
+ A, 558, ASN, 0.0191, -0.3688, 0.0005, 0
560
+ A, 559, VAL, 3.0027, 1.2942, 0.6117, 7
561
+ A, 560, ASN, 0.0576, -0.3474, 0.0012, 0
562
+ A, 561, MET, 0.0366, -0.3590, 0.0008, 0
563
+ A, 562, ARG, 0.5700, -0.0617, 0.0464, 8
564
+ A, 563, VAL, 0.0000, -0.3795, 0.0002, 0
565
+ A, 564, GLY, 0.0000, -0.3795, 0.0002, 0
566
+ A, 565, ILE, 0.0000, -0.3795, 0.0002, 0
567
+ A, 566, HIS, 0.6102, -0.0393, 0.0530, 0
568
+ A, 567, SER, 0.4820, -0.1108, 0.0335, 0
569
+ A, 568, GLY, 0.1408, -0.3010, 0.0039, 0
570
+ A, 569, ARG, 0.2847, -0.2208, 0.0127, 0
571
+ A, 570, VAL, 0.1577, -0.2916, 0.0047, 0
572
+ A, 571, HIS, 0.1750, -0.2819, 0.0055, 0
573
+ A, 572, CYS, 0.0286, -0.3635, 0.0006, 0
574
+ A, 573, GLY, 0.0967, -0.3256, 0.0022, 0
575
+ A, 574, VAL, 0.1919, -0.2725, 0.0064, 0
576
+ A, 575, LEU, 0.3642, -0.1765, 0.0198, 0
577
+ A, 576, GLY, 0.2251, -0.2540, 0.0084, 9
578
+ A, 577, LEU, 0.4847, -0.1093, 0.0339, 9
579
+ A, 578, ARG, 1.0962, 0.2315, 0.1671, 0
580
+ A, 579, LYS, 0.4976, -0.1021, 0.0356, 0
581
+ A, 580, TRP, 1.2107, 0.2954, 0.1994, 9
582
+ A, 581, GLN, 0.4597, -0.1232, 0.0306, 0
583
+ A, 582, PHE, 0.4444, -0.1317, 0.0288, 0
584
+ A, 583, ASP, 1.2226, 0.3020, 0.2027, 3
585
+ A, 584, VAL, 1.3413, 0.3682, 0.2367, 3
586
+ A, 585, TRP, 2.7207, 1.1370, 0.5634, 3
587
+ A, 586, SER, 1.4255, 0.4151, 0.2612, 3
588
+ A, 587, ASN, 0.8133, 0.0738, 0.0942, 3
589
+ A, 588, ASP, 0.6038, -0.0429, 0.0519, 0
590
+ A, 589, VAL, 1.0987, 0.2330, 0.1678, 3
591
+ A, 590, THR, 1.8977, 0.6783, 0.3885, 3
592
+ A, 591, LEU, 0.5888, -0.0513, 0.0495, 0
593
+ A, 592, ALA, 0.0000, -0.3795, 0.0002, 0
594
+ A, 593, ASN, 1.1369, 0.2542, 0.1785, 3
595
+ A, 594, HIS, 0.2864, -0.2198, 0.0129, 0
596
+ A, 595, MET, 0.0173, -0.3698, 0.0005, 0
597
+ A, 596, GLU, 0.9100, 0.1278, 0.1177, 8
598
+ A, 597, ALA, 0.1898, -0.2737, 0.0063, 8
599
+ A, 598, GLY, 0.0218, -0.3673, 0.0005, 0
600
+ A, 599, GLY, 0.0205, -0.3680, 0.0005, 0
601
+ A, 600, LYS, 0.0364, -0.3592, 0.0008, 0
602
+ A, 601, ALA, 0.0493, -0.3520, 0.0010, 0
603
+ A, 602, GLY, 0.2041, -0.2657, 0.0071, 0
604
+ A, 603, ARG, 0.1247, -0.3100, 0.0032, 0
605
+ A, 604, ILE, 0.0668, -0.3422, 0.0014, 0
606
+ A, 605, HIS, 0.0000, -0.3795, 0.0002, 0
607
+ A, 606, ILE, 0.0000, -0.3795, 0.0002, 0
608
+ A, 607, THR, 0.3737, -0.1712, 0.0208, 0
609
+ A, 608, LYS, 0.2964, -0.2143, 0.0137, 0
610
+ A, 609, ALA, 0.5849, -0.0535, 0.0489, 0
611
+ A, 610, THR, 0.1947, -0.2709, 0.0066, 0
612
+ A, 611, LEU, 0.1045, -0.3212, 0.0025, 0
613
+ A, 612, ASN, 0.1817, -0.2782, 0.0058, 0
614
+ A, 613, TYR, 0.3588, -0.1795, 0.0193, 0
615
+ A, 614, LEU, 0.0574, -0.3475, 0.0012, 0
616
+ A, 615, ASN, 0.1014, -0.3229, 0.0024, 0
617
+ A, 616, GLY, 0.0566, -0.3479, 0.0012, 0
618
+ A, 617, ASP, 0.1205, -0.3123, 0.0031, 0
619
+ A, 618, TYR, 0.4228, -0.1438, 0.0262, 14
620
+ A, 619, GLU, 0.0358, -0.3595, 0.0007, 0
621
+ A, 620, VAL, 0.1004, -0.3235, 0.0024, 0
622
+ A, 621, GLU, 0.0339, -0.3606, 0.0007, 0
623
+ A, 622, PRO, 0.0986, -0.3245, 0.0023, 0
624
+ A, 623, GLY, 0.2408, -0.2452, 0.0095, 0
625
+ A, 624, CYS, 0.2647, -0.2319, 0.0112, 0
626
+ A, 625, GLY, 0.2362, -0.2478, 0.0091, 0
627
+ A, 626, GLY, 0.2283, -0.2522, 0.0086, 0
628
+ A, 627, GLU, 0.1999, -0.2680, 0.0069, 0
629
+ A, 628, ARG, 0.0505, -0.3513, 0.0010, 0
630
+ A, 629, ASN, 0.1003, -0.3236, 0.0023, 0
631
+ A, 630, ALA, 0.0224, -0.3670, 0.0005, 0
632
+ A, 631, TYR, 0.4488, -0.1293, 0.0293, 0
633
+ A, 632, LEU, 0.1925, -0.2722, 0.0064, 0
634
+ A, 633, LYS, 0.0497, -0.3518, 0.0010, 0
635
+ A, 634, GLU, 0.0275, -0.3642, 0.0006, 0
636
+ A, 635, HIS, 0.3932, -0.1603, 0.0228, 0
637
+ A, 636, SER, 0.1416, -0.3005, 0.0040, 0
638
+ A, 637, ILE, 0.7792, 0.0549, 0.0866, 0
639
+ A, 638, GLU, 0.3984, -0.1574, 0.0234, 0
640
+ A, 639, THR, 0.2549, -0.2374, 0.0104, 0
641
+ A, 640, PHE, 0.1336, -0.3050, 0.0036, 0
642
+ A, 641, LEU, 0.0039, -0.3773, 0.0003, 0
643
+ A, 642, ILE, 0.1185, -0.3134, 0.0030, 0
644
+ A, 643, LEU, 0.2215, -0.2560, 0.0082, 0
645
+ A, 644, ARG, 0.3193, -0.2015, 0.0156, 0
646
+ A, 645, CYS, 0.2316, -0.2504, 0.0088, 14
647
+ A, 646, THR, 0.0262, -0.3648, 0.0006, 0
648
+ A, 647, GLN, 0.0205, -0.3680, 0.0005, 0
649
+ A, 648, LYS, 0.0176, -0.3696, 0.0005, 0
650
+ A, 649, ARG, 0.5638, -0.0652, 0.0454, 0
651
+ A, 650, LYS, 0.1050, -0.3209, 0.0025, 0
652
+ A, 651, GLU, 0.0195, -0.3686, 0.0005, 0
653
+ A, 652, GLU, 0.1099, -0.3182, 0.0027, 0
654
+ A, 653, LYS, 0.4837, -0.1098, 0.0337, 14
655
+ A, 654, ALA, 0.0371, -0.3588, 0.0008, 0
656
+ A, 655, MET, 0.0812, -0.3342, 0.0018, 0
657
+ A, 656, ILE, 0.3778, -0.1689, 0.0212, 0
658
+ A, 657, ALA, 0.0722, -0.3392, 0.0015, 0
659
+ A, 658, LYS, 0.0501, -0.3515, 0.0010, 0
660
+ A, 659, MET, 0.1061, -0.3203, 0.0025, 0
661
+ A, 660, ASN, 0.2259, -0.2535, 0.0085, 0
662
+ A, 661, ARG, 0.0334, -0.3608, 0.0007, 0
663
+ A, 662, GLN, 0.0400, -0.3572, 0.0008, 0
664
+ A, 663, ARG, 0.0297, -0.3629, 0.0006, 0
665
+ A, 664, THR, 0.0603, -0.3459, 0.0012, 0
666
+ A, 665, ASN, 0.0435, -0.3552, 0.0009, 0
667
+ A, 666, SER, 0.0184, -0.3692, 0.0005, 0
668
+ A, 667, ILE, 0.0834, -0.3330, 0.0018, 0
669
+ A, 668, GLY, 0.0181, -0.3694, 0.0005, 0
670
+ A, 669, HIS, 0.0332, -0.3609, 0.0007, 0
671
+ A, 670, ASN, 0.0372, -0.3588, 0.0008, 0
672
+ A, 671, PRO, 0.0071, -0.3755, 0.0003, 0
673
+ A, 672, PRO, 0.1000, -0.3237, 0.0023, 0
674
+ A, 673, HIS, 0.1696, -0.2849, 0.0052, 0
675
+ A, 674, TRP, 0.3795, -0.1680, 0.0214, 0
676
+ A, 675, GLY, 0.2119, -0.2613, 0.0076, 0
677
+ A, 676, ALA, 0.5970, -0.0467, 0.0508, 0
678
+ A, 677, GLU, 0.1230, -0.3109, 0.0032, 0
679
+ A, 678, ARG, 0.3180, -0.2022, 0.0155, 0
680
+ A, 679, PRO, 0.5673, -0.0632, 0.0460, 0
681
+ A, 680, PHE, 1.8825, 0.6698, 0.3847, 6
682
+ A, 681, TYR, 0.9298, 0.1388, 0.1227, 0
683
+ A, 682, ASN, 0.4030, -0.1548, 0.0239, 0
684
+ A, 683, HIS, 1.4084, 0.4056, 0.2563, 6
685
+ A, 684, LEU, 0.2946, -0.2152, 0.0135, 0
686
+ A, 685, GLY, 0.0544, -0.3492, 0.0011, 0
687
+ A, 686, GLY, 0.1105, -0.3179, 0.0027, 0
688
+ A, 687, ASN, 0.0453, -0.3542, 0.0009, 0
689
+ A, 688, GLN, 0.0330, -0.3611, 0.0007, 0
690
+ A, 689, VAL, 0.2616, -0.2337, 0.0109, 0
691
+ A, 690, SER, 0.1009, -0.3232, 0.0024, 0
692
+ A, 691, LYS, 0.0401, -0.3571, 0.0008, 0
693
+ A, 692, GLU, 0.0774, -0.3363, 0.0017, 0
694
+ A, 693, MET, 0.6116, -0.0386, 0.0532, 0
695
+ A, 694, LYS, 0.0508, -0.3512, 0.0010, 0
696
+ A, 695, ARG, 0.0650, -0.3432, 0.0014, 0
697
+ A, 696, MET, 0.5145, -0.0927, 0.0380, 0
698
+ A, 697, GLY, 0.2816, -0.2225, 0.0125, 0
699
+ A, 698, PHE, 0.8008, 0.0669, 0.0913, 0
700
+ A, 699, GLU, 0.1074, -0.3196, 0.0026, 0
701
+ A, 700, ASP, 0.1398, -0.3015, 0.0039, 0
702
+ A, 701, PRO, 0.1860, -0.2758, 0.0061, 0
703
+ A, 702, LYS, 0.0739, -0.3383, 0.0016, 0
704
+ A, 703, ASP, 0.0021, -0.3783, 0.0003, 0
705
+ A, 704, LYS, 0.4794, -0.1122, 0.0331, 0
706
+ A, 705, ASN, 0.0675, -0.3419, 0.0014, 0
707
+ A, 706, ALA, 0.0031, -0.3777, 0.0003, 0
708
+ A, 707, GLN, 0.2054, -0.2650, 0.0072, 0
709
+ A, 708, GLU, 0.0212, -0.3677, 0.0005, 0
710
+ A, 709, SER, 0.0012, -0.3788, 0.0002, 0
711
+ A, 710, ALA, 0.0119, -0.3729, 0.0004, 0
712
+ A, 711, ASN, 0.0217, -0.3673, 0.0005, 0
713
+ A, 712, PRO, 0.3308, -0.1951, 0.0167, 0
714
+ A, 713, GLU, 0.0790, -0.3354, 0.0017, 0
715
+ A, 714, ASP, 0.0244, -0.3658, 0.0006, 0
716
+ A, 715, GLU, 0.3976, -0.1578, 0.0233, 0
717
+ A, 716, VAL, 0.0543, -0.3492, 0.0011, 0
718
+ A, 717, ASP, 0.0764, -0.3369, 0.0016, 0
719
+ A, 718, GLU, 0.0524, -0.3502, 0.0011, 0
720
+ A, 719, PHE, 0.8645, 0.1024, 0.1064, 4
721
+ A, 720, LEU, 2.8793, 1.2255, 0.5912, 4
722
+ A, 721, GLY, 0.1535, -0.2939, 0.0045, 0
723
+ A, 722, ARG, 0.2077, -0.2637, 0.0073, 0
724
+ A, 723, ALA, 2.0564, 0.7668, 0.4266, 4
725
+ A, 724, ILE, 2.3735, 0.9435, 0.4963, 4
726
+ A, 725, ASP, 0.2187, -0.2576, 0.0080, 0
727
+ A, 726, ALA, 0.0719, -0.3394, 0.0015, 0
728
+ A, 727, ARG, 2.2635, 0.8822, 0.4732, 4
729
+ A, 728, SER, 0.0576, -0.3474, 0.0012, 0
730
+ A, 729, ILE, 0.3679, -0.1744, 0.0202, 4
731
+ A, 730, ASP, 0.2573, -0.2361, 0.0106, 0
732
+ A, 731, ARG, 0.0381, -0.3582, 0.0008, 0
733
+ A, 732, LEU, 0.1386, -0.3022, 0.0038, 0
734
+ A, 733, ARG, 0.6415, -0.0219, 0.0585, 0
735
+ A, 734, SER, 0.0524, -0.3503, 0.0011, 0
736
+ A, 735, GLU, 0.0584, -0.3469, 0.0012, 0
737
+ A, 736, HIS, 0.1991, -0.2685, 0.0068, 0
738
+ A, 737, VAL, 0.1585, -0.2911, 0.0047, 0
739
+ A, 738, ARG, 0.1741, -0.2824, 0.0055, 0
740
+ A, 739, LYS, 0.3782, -0.1686, 0.0212, 0
741
+ A, 740, PHE, 0.5417, -0.0775, 0.0420, 0
742
+ A, 741, LEU, 0.2194, -0.2571, 0.0080, 0
743
+ A, 742, LEU, 0.3984, -0.1574, 0.0234, 0
744
+ A, 743, THR, 0.1950, -0.2707, 0.0066, 0
745
+ A, 744, PHE, 0.0342, -0.3604, 0.0007, 0
746
+ A, 745, ARG, 0.0527, -0.3501, 0.0011, 0
747
+ A, 746, GLU, 0.1167, -0.3144, 0.0029, 0
748
+ A, 747, PRO, 0.0071, -0.3755, 0.0003, 0
749
+ A, 748, ASP, 0.0262, -0.3648, 0.0006, 0
750
+ A, 749, LEU, 0.1292, -0.3075, 0.0034, 0
751
+ A, 750, GLU, 0.4491, -0.1292, 0.0293, 0
752
+ A, 751, LYS, 0.0665, -0.3424, 0.0014, 0
753
+ A, 752, LYS, 0.2341, -0.2490, 0.0090, 0
754
+ A, 753, TYR, 0.7930, 0.0626, 0.0896, 2
755
+ A, 754, SER, 0.2868, -0.2196, 0.0129, 0
756
+ A, 755, LYS, 0.1257, -0.3094, 0.0033, 0
757
+ A, 756, GLN, 0.6657, -0.0084, 0.0629, 2
758
+ A, 757, VAL, 0.2569, -0.2362, 0.0106, 2
759
+ A, 758, ASP, 0.5222, -0.0884, 0.0391, 2
760
+ A, 759, ASP, 0.3398, -0.1901, 0.0175, 0
761
+ A, 760, ARG, 1.0374, 0.1988, 0.1510, 2
762
+ A, 761, PHE, 0.5324, -0.0827, 0.0407, 0
763
+ A, 762, GLY, 0.3044, -0.2098, 0.0143, 0
764
+ A, 763, ALA, 1.8516, 0.6526, 0.3769, 0
765
+ A, 764, TYR, 1.6055, 0.5154, 0.3118, 0
766
+ A, 765, VAL, 0.2760, -0.2256, 0.0120, 0
767
+ A, 766, ALA, 0.6482, -0.0182, 0.0597, 0
768
+ A, 767, CYS, 1.4645, 0.4369, 0.2726, 0
769
+ A, 768, ALA, 0.2471, -0.2417, 0.0099, 0
770
+ A, 769, SER, 0.0862, -0.3314, 0.0019, 0
771
+ A, 770, LEU, 1.1362, 0.2538, 0.1783, 0
772
+ A, 771, VAL, 0.0082, -0.3749, 0.0003, 0
773
+ A, 772, PHE, 0.3309, -0.1950, 0.0167, 12
774
+ A, 773, LEU, 0.7227, 0.0233, 0.0744, 12
775
+ A, 774, PHE, 0.6640, -0.0094, 0.0626, 0
776
+ A, 775, ILE, 0.0000, -0.3795, 0.0002, 0
777
+ A, 776, CYS, 0.5103, -0.0950, 0.0374, 12
778
+ A, 777, PHE, 0.8146, 0.0746, 0.0946, 12
779
+ A, 778, VAL, 0.0077, -0.3752, 0.0003, 0
780
+ A, 779, GLN, 0.0013, -0.3787, 0.0002, 0
781
+ A, 780, ILE, 0.5405, -0.0782, 0.0419, 12
782
+ A, 781, THR, 0.1742, -0.2824, 0.0055, 0
783
+ A, 782, ILE, 0.1795, -0.2794, 0.0057, 0
784
+ A, 783, VAL, 0.1853, -0.2762, 0.0060, 0
785
+ A, 784, PRO, 0.2431, -0.2440, 0.0096, 0
786
+ A, 785, HIS, 0.3366, -0.1918, 0.0172, 0
787
+ A, 786, SER, 0.3434, -0.1881, 0.0179, 0
788
+ A, 787, ILE, 0.1386, -0.3022, 0.0038, 0
789
+ A, 788, PHE, 1.2509, 0.3178, 0.2108, 0
790
+ A, 789, MET, 0.3486, -0.1851, 0.0183, 0
791
+ A, 790, LEU, 0.5494, -0.0732, 0.0432, 0
792
+ A, 791, SER, 0.1490, -0.2964, 0.0043, 0
793
+ A, 792, PHE, 1.1240, 0.2470, 0.1749, 0
794
+ A, 793, TYR, 0.5670, -0.0634, 0.0459, 12
795
+ A, 794, LEU, 0.4795, -0.1122, 0.0331, 12
796
+ A, 795, THR, 0.3770, -0.1693, 0.0211, 0
797
+ A, 796, CYS, 0.4683, -0.1185, 0.0317, 0
798
+ A, 797, SER, 0.3649, -0.1761, 0.0199, 12
799
+ A, 798, LEU, 0.1174, -0.3140, 0.0030, 0
800
+ A, 799, LEU, 0.6766, -0.0023, 0.0651, 0
801
+ A, 800, LEU, 0.0687, -0.3412, 0.0014, 0
802
+ A, 801, THR, 0.2482, -0.2411, 0.0100, 0
803
+ A, 802, LEU, 0.3600, -0.1788, 0.0194, 13
804
+ A, 803, VAL, 0.2574, -0.2360, 0.0106, 13
805
+ A, 804, VAL, 0.1903, -0.2734, 0.0063, 0
806
+ A, 805, PHE, 0.8528, 0.0959, 0.1035, 0
807
+ A, 806, VAL, 0.2277, -0.2525, 0.0086, 13
808
+ A, 807, SER, 0.1629, -0.2887, 0.0049, 13
809
+ A, 808, VAL, 0.3925, -0.1607, 0.0228, 0
810
+ A, 809, ILE, 0.2621, -0.2334, 0.0110, 0
811
+ A, 810, TYR, 0.3300, -0.1955, 0.0166, 0
812
+ A, 811, SER, 0.2455, -0.2426, 0.0098, 0
813
+ A, 812, CYS, 0.2600, -0.2345, 0.0108, 0
814
+ A, 813, VAL, 0.2175, -0.2582, 0.0079, 0
815
+ A, 814, LYS, 0.0286, -0.3635, 0.0006, 0
816
+ A, 815, LEU, 0.2542, -0.2378, 0.0104, 0
817
+ A, 816, PHE, 0.5611, -0.0667, 0.0450, 0
818
+ A, 817, PRO, 0.1459, -0.2981, 0.0041, 0
819
+ A, 818, SER, 0.0400, -0.3572, 0.0008, 0
820
+ A, 819, PRO, 0.0734, -0.3385, 0.0016, 0
821
+ A, 820, LEU, 0.2606, -0.2342, 0.0109, 0
822
+ A, 821, GLN, 0.0561, -0.3482, 0.0011, 0
823
+ A, 822, THR, 0.0411, -0.3566, 0.0008, 0
824
+ A, 823, LEU, 0.1173, -0.3141, 0.0030, 0
825
+ A, 824, SER, 0.0377, -0.3584, 0.0008, 0
826
+ A, 825, ARG, 0.1321, -0.3058, 0.0035, 0
827
+ A, 826, LYS, 0.0451, -0.3543, 0.0009, 0
828
+ A, 827, ILE, 0.1958, -0.2703, 0.0066, 13
829
+ A, 828, VAL, 0.0952, -0.3264, 0.0022, 0
830
+ A, 829, ARG, 0.1313, -0.3063, 0.0035, 0
831
+ A, 830, SER, 0.0642, -0.3436, 0.0013, 0
832
+ A, 831, LYS, 0.8062, 0.0699, 0.0926, 0
833
+ A, 832, MET, 0.1143, -0.3158, 0.0028, 0
834
+ A, 833, ASN, 0.0530, -0.3499, 0.0011, 0
835
+ A, 834, SER, 0.4030, -0.1548, 0.0239, 0
836
+ A, 835, THR, 0.6617, -0.0106, 0.0622, 0
837
+ A, 836, LEU, 0.1759, -0.2814, 0.0055, 13
838
+ A, 837, VAL, 0.2143, -0.2600, 0.0077, 13
839
+ A, 838, GLY, 0.1797, -0.2793, 0.0057, 0
840
+ A, 839, VAL, 0.5447, -0.0758, 0.0425, 0
841
+ A, 840, PHE, 0.7271, 0.0258, 0.0753, 13
842
+ A, 841, THR, 0.0320, -0.3616, 0.0007, 0
843
+ A, 842, ILE, 0.1156, -0.3150, 0.0029, 0
844
+ A, 843, THR, 0.7144, 0.0187, 0.0726, 0
845
+ A, 844, LEU, 0.6125, -0.0380, 0.0534, 0
846
+ A, 845, VAL, 0.0000, -0.3795, 0.0002, 0
847
+ A, 846, PHE, 0.5866, -0.0525, 0.0491, 0
848
+ A, 847, LEU, 1.3460, 0.3708, 0.2381, 0
849
+ A, 848, ALA, 0.0667, -0.3423, 0.0014, 0
850
+ A, 849, ALA, 0.0000, -0.3795, 0.0002, 0
851
+ A, 850, PHE, 0.7760, 0.0531, 0.0859, 0
852
+ A, 851, VAL, 1.1157, 0.2424, 0.1726, 0
853
+ A, 852, ASN, 0.1987, -0.2687, 0.0068, 0
854
+ A, 853, MET, 0.6106, -0.0391, 0.0531, 0
855
+ A, 854, PHE, 2.2202, 0.8581, 0.4637, 0
856
+ A, 855, THR, 1.0091, 0.1830, 0.1433, 0
857
+ A, 856, CYS, 1.0592, 0.2109, 0.1569, 0
858
+ A, 857, ASN, 0.6492, -0.0176, 0.0599, 0
859
+ A, 858, SER, 1.0776, 0.2212, 0.1620, 0
860
+ A, 859, ARG, 0.2954, -0.2148, 0.0136, 0
861
+ A, 860, ASP, 0.0715, -0.3396, 0.0015, 0
862
+ A, 861, LEU, 0.0778, -0.3361, 0.0017, 0
863
+ A, 862, LEU, 0.5538, -0.0708, 0.0439, 0
864
+ A, 863, GLY, 0.0404, -0.3570, 0.0008, 0
865
+ A, 864, CYS, 0.2003, -0.2678, 0.0069, 0
866
+ A, 865, LEU, 0.0433, -0.3553, 0.0009, 0
867
+ A, 866, ALA, 0.0084, -0.3748, 0.0003, 0
868
+ A, 867, GLN, 0.0804, -0.3347, 0.0017, 0
869
+ A, 868, GLU, 0.1633, -0.2884, 0.0049, 0
870
+ A, 869, HIS, 0.0459, -0.3539, 0.0009, 0
871
+ A, 870, ASN, 0.0066, -0.3758, 0.0003, 0
872
+ A, 871, ILE, 0.0631, -0.3443, 0.0013, 0
873
+ A, 872, SER, 0.0109, -0.3734, 0.0004, 0
874
+ A, 873, ALA, 0.0360, -0.3594, 0.0007, 0
875
+ A, 874, SER, 0.0137, -0.3718, 0.0004, 0
876
+ A, 875, GLN, 0.0442, -0.3548, 0.0009, 0
877
+ A, 876, VAL, 0.5112, -0.0945, 0.0375, 0
878
+ A, 877, ASN, 0.6929, 0.0068, 0.0682, 0
879
+ A, 878, ALA, 0.5401, -0.0784, 0.0418, 0
880
+ A, 879, CYS, 0.5013, -0.1000, 0.0361, 0
881
+ A, 880, HIS, 0.2588, -0.2352, 0.0107, 0
882
+ A, 881, VAL, 0.1021, -0.3225, 0.0024, 0
883
+ A, 882, ALA, 0.3094, -0.2070, 0.0148, 0
884
+ A, 883, GLU, 0.4720, -0.1164, 0.0322, 0
885
+ A, 884, SER, 0.0172, -0.3699, 0.0005, 0
886
+ A, 885, ALA, 0.3251, -0.1983, 0.0161, 0
887
+ A, 886, VAL, 0.0900, -0.3293, 0.0020, 0
888
+ A, 887, ASN, 0.2092, -0.2629, 0.0074, 0
889
+ A, 888, TYR, 0.4338, -0.1377, 0.0275, 0
890
+ A, 889, SER, 0.2748, -0.2263, 0.0119, 0
891
+ A, 890, LEU, 0.7453, 0.0360, 0.0791, 0
892
+ A, 891, GLY, 0.2340, -0.2490, 0.0090, 0
893
+ A, 892, ASP, 0.2023, -0.2667, 0.0070, 0
894
+ A, 893, GLU, 0.2064, -0.2644, 0.0072, 0
895
+ A, 894, GLN, 0.1195, -0.3128, 0.0030, 0
896
+ A, 895, GLY, 0.1433, -0.2996, 0.0040, 0
897
+ A, 896, PHE, 0.2803, -0.2232, 0.0124, 0
898
+ A, 897, CYS, 0.3202, -0.2010, 0.0157, 0
899
+ A, 898, GLY, 0.3085, -0.2075, 0.0147, 0
900
+ A, 899, SER, 0.2841, -0.2211, 0.0127, 0
901
+ A, 900, PRO, 0.1571, -0.2919, 0.0046, 0
902
+ A, 901, TRP, 0.7369, 0.0313, 0.0774, 0
903
+ A, 902, PRO, 0.1626, -0.2888, 0.0049, 0
904
+ A, 903, ASN, 0.2721, -0.2278, 0.0117, 0
905
+ A, 904, CYS, 0.1365, -0.3034, 0.0037, 0
906
+ A, 905, ASN, 0.4626, -0.1216, 0.0310, 0
907
+ A, 906, PHE, 0.6903, 0.0053, 0.0677, 16
908
+ A, 907, PRO, 0.2846, -0.2208, 0.0127, 0
909
+ A, 908, GLU, 2.1632, 0.8263, 0.4508, 1
910
+ A, 909, TYR, 0.0000, -0.3795, 0.0002, 0
911
+ A, 910, PHE, 0.0000, -0.3795, 0.0002, 0
912
+ A, 911, THR, 0.4682, -0.1185, 0.0317, 1
913
+ A, 912, TYR, 2.4082, 0.9629, 0.5034, 1
914
+ A, 913, SER, 0.0097, -0.3741, 0.0003, 0
915
+ A, 914, VAL, 0.0000, -0.3795, 0.0002, 0
916
+ A, 915, LEU, 0.1929, -0.2719, 0.0065, 0
917
+ A, 916, LEU, 0.0097, -0.3741, 0.0003, 0
918
+ A, 917, SER, 0.0000, -0.3795, 0.0002, 0
919
+ A, 918, LEU, 0.0484, -0.3525, 0.0010, 0
920
+ A, 919, LEU, 0.0097, -0.3741, 0.0003, 0
921
+ A, 920, ALA, 0.0000, -0.3795, 0.0002, 0
922
+ A, 921, CYS, 0.0484, -0.3525, 0.0010, 0
923
+ A, 922, SER, 0.0484, -0.3525, 0.0010, 0
924
+ A, 923, VAL, 0.8467, 0.0925, 0.1021, 0
925
+ A, 924, PHE, 0.3912, -0.1614, 0.0226, 0
926
+ A, 925, LEU, 1.0690, 0.2164, 0.1597, 2
927
+ A, 926, GLN, 1.1442, 0.2583, 0.1805, 2
928
+ A, 927, ILE, 1.0192, 0.1887, 0.1462, 0
929
+ A, 928, SER, 0.8341, 0.0855, 0.0991, 0
930
+ A, 929, CYS, 0.0976, -0.3251, 0.0023, 0
931
+ A, 930, ILE, 0.3459, -0.1867, 0.0181, 0
932
+ A, 931, GLY, 0.3869, -0.1638, 0.0222, 0
933
+ A, 932, LYS, 0.2913, -0.2171, 0.0133, 0
934
+ A, 933, LEU, 0.4078, -0.1522, 0.0244, 0
935
+ A, 934, VAL, 0.2416, -0.2448, 0.0095, 0
936
+ A, 935, LEU, 0.4799, -0.1120, 0.0332, 0
937
+ A, 936, MET, 0.0519, -0.3505, 0.0011, 0
938
+ A, 937, LEU, 0.1704, -0.2845, 0.0053, 0
939
+ A, 938, ALA, 0.3873, -0.1636, 0.0222, 0
940
+ A, 939, ILE, 0.3424, -0.1886, 0.0178, 0
941
+ A, 940, GLU, 0.0294, -0.3631, 0.0006, 0
942
+ A, 941, LEU, 0.0915, -0.3285, 0.0021, 0
943
+ A, 942, ILE, 0.8320, 0.0843, 0.0987, 0
944
+ A, 943, TYR, 0.0245, -0.3658, 0.0006, 0
945
+ A, 944, VAL, 0.0338, -0.3606, 0.0007, 0
946
+ A, 945, LEU, 0.1293, -0.3074, 0.0034, 0
947
+ A, 946, ILE, 0.8450, 0.0916, 0.1017, 0
948
+ A, 947, VAL, 0.0015, -0.3786, 0.0003, 0
949
+ A, 948, GLU, 0.0186, -0.3691, 0.0005, 0
950
+ A, 949, VAL, 0.0673, -0.3420, 0.0014, 0
951
+ A, 950, PRO, 0.8284, 0.0823, 0.0979, 0
952
+ A, 951, GLY, 0.5359, -0.0807, 0.0412, 0
953
+ A, 952, VAL, 0.1953, -0.2706, 0.0066, 0
954
+ A, 953, THR, 0.2580, -0.2356, 0.0107, 0
955
+ A, 954, LEU, 0.4915, -0.1055, 0.0347, 0
956
+ A, 955, PHE, 0.2164, -0.2589, 0.0078, 0
957
+ A, 956, ASP, 0.4040, -0.1543, 0.0240, 0
958
+ A, 957, ASN, 0.0644, -0.3435, 0.0013, 0
959
+ A, 958, ALA, 0.4288, -0.1405, 0.0269, 0
960
+ A, 959, ASP, 0.9002, 0.1223, 0.1152, 0
961
+ A, 960, LEU, 0.8008, 0.0669, 0.0914, 0
962
+ A, 961, LEU, 0.2735, -0.2270, 0.0118, 0
963
+ A, 962, VAL, 0.7698, 0.0496, 0.0844, 16
964
+ A, 963, THR, 0.6185, -0.0347, 0.0544, 0
965
+ A, 964, ALA, 0.3074, -0.2081, 0.0146, 0
966
+ A, 965, ASN, 0.6336, -0.0263, 0.0571, 0
967
+ A, 966, ALA, 0.1689, -0.2853, 0.0052, 0
968
+ A, 967, ILE, 0.4543, -0.1262, 0.0299, 0
969
+ A, 968, ASP, 0.2875, -0.2192, 0.0130, 0
970
+ A, 969, PHE, 0.7823, 0.0566, 0.0872, 0
971
+ A, 970, PHE, 0.4294, -0.1401, 0.0270, 0
972
+ A, 971, ASN, 0.0484, -0.3525, 0.0010, 0
973
+ A, 972, ASN, 0.1876, -0.2749, 0.0062, 0
974
+ A, 973, GLY, 0.0176, -0.3696, 0.0005, 0
975
+ A, 974, THR, 0.1947, -0.2710, 0.0066, 0
976
+ A, 975, SER, 0.4420, -0.1331, 0.0285, 0
977
+ A, 976, GLN, 0.2384, -0.2466, 0.0093, 0
978
+ A, 977, CYS, 0.5529, -0.0713, 0.0437, 0
979
+ A, 978, PRO, 0.3474, -0.1858, 0.0182, 0
980
+ A, 979, GLU, 0.2063, -0.2645, 0.0072, 0
981
+ A, 980, HIS, 0.4143, -0.1485, 0.0252, 0
982
+ A, 981, ALA, 0.6200, -0.0339, 0.0547, 0
983
+ A, 982, THR, 0.3789, -0.1682, 0.0213, 1
984
+ A, 983, LYS, 4.5305, 2.1458, 0.7898, 1
985
+ A, 984, VAL, 1.7886, 0.6175, 0.3607, 1
986
+ A, 985, ALA, 0.1717, -0.2837, 0.0053, 0
987
+ A, 986, LEU, 2.9646, 1.2730, 0.6056, 1
988
+ A, 987, LYS, 0.0510, -0.3510, 0.0010, 0
989
+ A, 988, VAL, 0.3789, -0.1682, 0.0213, 0
990
+ A, 989, VAL, 4.7626, 2.2752, 0.8077, 1
991
+ A, 990, THR, 1.0309, 0.1952, 0.1492, 1
992
+ A, 991, PRO, 0.0309, -0.3622, 0.0007, 0
993
+ A, 992, ILE, 0.5521, -0.0717, 0.0436, 0
994
+ A, 993, ILE, 3.6881, 1.6763, 0.7068, 1
995
+ A, 994, ILE, 0.0015, -0.3786, 0.0003, 0
996
+ A, 995, SER, 0.0606, -0.3457, 0.0013, 0
997
+ A, 996, VAL, 0.0548, -0.3489, 0.0011, 0
998
+ A, 997, PHE, 0.0107, -0.3735, 0.0004, 0
999
+ A, 998, VAL, 0.0642, -0.3437, 0.0013, 0
1000
+ A, 999, LEU, 0.2922, -0.2166, 0.0133, 0
1001
+ A, 1000, ALA, 0.0645, -0.3435, 0.0013, 0
1002
+ A, 1001, LEU, 0.0867, -0.3311, 0.0019, 0
1003
+ A, 1002, TYR, 0.5209, -0.0891, 0.0389, 0
1004
+ A, 1003, LEU, 0.3008, -0.2118, 0.0140, 0
1005
+ A, 1004, HIS, 0.9276, 0.1376, 0.1222, 2
1006
+ A, 1005, ALA, 0.0562, -0.3481, 0.0012, 0
1007
+ A, 1006, GLN, 0.7248, 0.0245, 0.0748, 0
1008
+ A, 1007, GLN, 1.2125, 0.2964, 0.1999, 2
1009
+ A, 1008, VAL, 1.2207, 0.3010, 0.2022, 2
1010
+ A, 1009, GLU, 0.7172, 0.0203, 0.0732, 0
1011
+ A, 1010, SER, 0.5040, -0.0986, 0.0365, 0
1012
+ A, 1011, THR, 1.0432, 0.2020, 0.1525, 2
1013
+ A, 1012, ALA, 0.8735, 0.1075, 0.1087, 2
1014
+ A, 1013, ARG, 0.7549, 0.0413, 0.0812, 0
1015
+ A, 1014, LEU, 0.2237, -0.2548, 0.0083, 0
1016
+ A, 1015, ASP, 0.5519, -0.0718, 0.0436, 2
1017
+ A, 1016, PHE, 0.4857, -0.1087, 0.0340, 2
1018
+ A, 1017, LEU, 0.2471, -0.2418, 0.0099, 0
1019
+ A, 1018, TRP, 3.3237, 1.4732, 0.6592, 4
1020
+ A, 1019, LYS, 0.8093, 0.0717, 0.0933, 0
1021
+ A, 1020, LEU, 0.3662, -0.1753, 0.0200, 0
1022
+ A, 1021, GLN, 0.6539, -0.0150, 0.0607, 4
1023
+ A, 1022, ALA, 0.4669, -0.1192, 0.0315, 4
1024
+ A, 1023, THR, 0.3883, -0.1630, 0.0223, 0
1025
+ A, 1024, GLU, 0.1907, -0.2732, 0.0063, 0
1026
+ A, 1025, GLU, 0.3002, -0.2122, 0.0140, 4
1027
+ A, 1026, LYS, 0.2622, -0.2333, 0.0110, 0
1028
+ A, 1027, GLU, 0.0512, -0.3509, 0.0010, 0
1029
+ A, 1028, GLU, 0.0258, -0.3651, 0.0006, 0
1030
+ A, 1029, MET, 0.1573, -0.2918, 0.0047, 0
1031
+ A, 1030, GLU, 0.0439, -0.3550, 0.0009, 0
1032
+ A, 1031, GLU, 0.0250, -0.3655, 0.0006, 0
1033
+ A, 1032, LEU, 0.1856, -0.2760, 0.0061, 0
1034
+ A, 1033, GLN, 0.0827, -0.3334, 0.0018, 0
1035
+ A, 1034, ALA, 0.0685, -0.3413, 0.0014, 0
1036
+ A, 1035, TYR, 0.5319, -0.0830, 0.0406, 0
1037
+ A, 1036, ASN, 0.0408, -0.3567, 0.0008, 0
1038
+ A, 1037, ARG, 0.2057, -0.2648, 0.0072, 0
1039
+ A, 1038, ARG, 0.2265, -0.2532, 0.0085, 0
1040
+ A, 1039, LEU, 0.4818, -0.1109, 0.0334, 0
1041
+ A, 1040, LEU, 0.0067, -0.3757, 0.0003, 0
1042
+ A, 1041, HIS, 0.6901, 0.0052, 0.0677, 0
1043
+ A, 1042, ASN, 0.3822, -0.1664, 0.0217, 0
1044
+ A, 1043, ILE, 0.3783, -0.1686, 0.0212, 0
1045
+ A, 1044, LEU, 0.2619, -0.2335, 0.0110, 0
1046
+ A, 1045, PRO, 0.5719, -0.0607, 0.0467, 0
1047
+ A, 1046, LYS, 1.3001, 0.3452, 0.2250, 0
1048
+ A, 1047, ASP, 0.3555, -0.1813, 0.0190, 0
1049
+ A, 1048, VAL, 0.3986, -0.1573, 0.0234, 0
1050
+ A, 1049, ALA, 0.0118, -0.3729, 0.0004, 0
1051
+ A, 1050, ALA, 0.0366, -0.3591, 0.0008, 0
1052
+ A, 1051, HIS, 0.1694, -0.2850, 0.0052, 0
1053
+ A, 1052, PHE, 0.5554, -0.0699, 0.0441, 11
1054
+ A, 1053, LEU, 0.1602, -0.2901, 0.0048, 0
1055
+ A, 1054, ALA, 0.0641, -0.3437, 0.0013, 0
1056
+ A, 1055, ARG, 0.4157, -0.1477, 0.0253, 0
1057
+ A, 1056, GLU, 0.0157, -0.3707, 0.0004, 0
1058
+ A, 1057, ARG, 0.1269, -0.3087, 0.0033, 11
1059
+ A, 1058, ARG, 0.0478, -0.3528, 0.0010, 11
1060
+ A, 1059, ASN, 0.5937, -0.0485, 0.0503, 11
1061
+ A, 1060, ASP, 0.3974, -0.1580, 0.0233, 0
1062
+ A, 1061, GLU, 0.4350, -0.1370, 0.0276, 11
1063
+ A, 1062, LEU, 0.4577, -0.1243, 0.0304, 0
1064
+ A, 1063, TYR, 0.6660, -0.0082, 0.0630, 0
1065
+ A, 1064, TYR, 0.2656, -0.2314, 0.0112, 0
1066
+ A, 1065, GLN, 0.5986, -0.0458, 0.0511, 0
1067
+ A, 1066, SER, 0.4480, -0.1297, 0.0292, 0
1068
+ A, 1067, CYS, 0.3890, -0.1626, 0.0224, 0
1069
+ A, 1068, GLU, 0.4521, -0.1275, 0.0297, 0
1070
+ A, 1069, CYS, 0.4031, -0.1548, 0.0239, 0
1071
+ A, 1070, VAL, 0.1891, -0.2741, 0.0062, 0
1072
+ A, 1071, ALA, 0.0000, -0.3795, 0.0002, 0
1073
+ A, 1072, VAL, 0.0000, -0.3795, 0.0002, 0
1074
+ A, 1073, MET, 0.0000, -0.3795, 0.0002, 0
1075
+ A, 1074, PHE, 2.5357, 1.0340, 0.5290, 5
1076
+ A, 1075, ALA, 0.2376, -0.2470, 0.0092, 0
1077
+ A, 1076, SER, 1.0811, 0.2232, 0.1629, 0
1078
+ A, 1077, ILE, 0.6149, -0.0367, 0.0538, 3
1079
+ A, 1078, ALA, 0.3100, -0.2066, 0.0148, 0
1080
+ A, 1079, ASN, 0.0804, -0.3347, 0.0017, 0
1081
+ A, 1080, PHE, 1.8073, 0.6279, 0.3655, 3
1082
+ A, 1081, SER, 0.7942, 0.0632, 0.0899, 3
1083
+ A, 1082, GLU, 0.0622, -0.3448, 0.0013, 0
1084
+ A, 1083, PHE, 0.2317, -0.2503, 0.0088, 0
1085
+ A, 1084, TYR, 1.3127, 0.3522, 0.2287, 3
1086
+ A, 1085, VAL, 0.1087, -0.3189, 0.0026, 0
1087
+ A, 1086, GLU, 0.2220, -0.2557, 0.0082, 0
1088
+ A, 1087, LEU, 0.0274, -0.3642, 0.0006, 0
1089
+ A, 1088, GLU, 0.0027, -0.3779, 0.0003, 0
1090
+ A, 1089, ALA, 0.0117, -0.3730, 0.0004, 0
1091
+ A, 1090, ASN, 0.1617, -0.2893, 0.0049, 0
1092
+ A, 1091, ASN, 0.0225, -0.3669, 0.0005, 0
1093
+ A, 1092, GLU, 0.1731, -0.2830, 0.0054, 0
1094
+ A, 1093, GLY, 0.0000, -0.3795, 0.0002, 0
1095
+ A, 1094, VAL, 0.1106, -0.3178, 0.0027, 0
1096
+ A, 1095, GLU, 0.1932, -0.2718, 0.0065, 0
1097
+ A, 1096, CYS, 0.1670, -0.2864, 0.0051, 0
1098
+ A, 1097, LEU, 1.0890, 0.2275, 0.1651, 0
1099
+ A, 1098, ARG, 0.2667, -0.2308, 0.0113, 0
1100
+ A, 1099, LEU, 0.7295, 0.0272, 0.0759, 0
1101
+ A, 1100, LEU, 1.7178, 0.5781, 0.3423, 0
1102
+ A, 1101, ASN, 0.0915, -0.3285, 0.0021, 9
1103
+ A, 1102, GLU, 1.1282, 0.2494, 0.1760, 0
1104
+ A, 1103, ILE, 0.7059, 0.0140, 0.0709, 0
1105
+ A, 1104, ILE, 0.4609, -0.1225, 0.0307, 0
1106
+ A, 1105, ALA, 0.1390, -0.3020, 0.0038, 0
1107
+ A, 1106, ASP, 1.0849, 0.2253, 0.1640, 0
1108
+ A, 1107, PHE, 0.2380, -0.2468, 0.0093, 0
1109
+ A, 1108, ASP, 0.0215, -0.3675, 0.0005, 0
1110
+ A, 1109, GLU, 0.2857, -0.2202, 0.0128, 0
1111
+ A, 1110, ILE, 0.0414, -0.3564, 0.0008, 0
1112
+ A, 1111, ILE, 0.3523, -0.1831, 0.0187, 0
1113
+ A, 1112, SER, 0.1874, -0.2750, 0.0061, 0
1114
+ A, 1113, GLU, 0.0371, -0.3588, 0.0008, 0
1115
+ A, 1114, ASP, 0.0778, -0.3361, 0.0017, 0
1116
+ A, 1115, ARG, 0.2758, -0.2257, 0.0120, 0
1117
+ A, 1116, PHE, 0.2346, -0.2487, 0.0090, 0
1118
+ A, 1117, ARG, 0.6606, -0.0112, 0.0620, 0
1119
+ A, 1118, GLN, 0.0898, -0.3294, 0.0020, 0
1120
+ A, 1119, LEU, 0.2946, -0.2152, 0.0135, 0
1121
+ A, 1120, GLU, 1.1321, 0.2516, 0.1771, 0
1122
+ A, 1121, LYS, 0.2803, -0.2232, 0.0124, 0
1123
+ A, 1122, ILE, 0.2359, -0.2480, 0.0091, 0
1124
+ A, 1123, LYS, 1.5340, 0.4756, 0.2921, 5
1125
+ A, 1124, THR, 0.5006, -0.1004, 0.0360, 0
1126
+ A, 1125, ILE, 4.0935, 1.9022, 0.7509, 3
1127
+ A, 1126, GLY, 3.0154, 1.3013, 0.6137, 3
1128
+ A, 1127, SER, 2.3348, 0.9220, 0.4880, 3
1129
+ A, 1128, THR, 1.7830, 0.6144, 0.3593, 0
1130
+ A, 1129, TYR, 0.2453, -0.2427, 0.0098, 0
1131
+ A, 1130, MET, 1.5414, 0.4797, 0.2942, 5
1132
+ A, 1131, ALA, 0.0000, -0.3795, 0.0002, 0
1133
+ A, 1132, ALA, 0.0142, -0.3715, 0.0004, 0
1134
+ A, 1133, SER, 0.0142, -0.3715, 0.0004, 0
1135
+ A, 1134, GLY, 0.3248, -0.1984, 0.0161, 0
1136
+ A, 1135, LEU, 0.5694, -0.0621, 0.0463, 0
1137
+ A, 1136, ASN, 0.6400, -0.0227, 0.0582, 0
1138
+ A, 1137, ASP, 0.3660, -0.1754, 0.0200, 0
1139
+ A, 1138, SER, 0.0429, -0.3555, 0.0009, 0
1140
+ A, 1139, THR, 0.0951, -0.3265, 0.0022, 0
1141
+ A, 1140, TYR, 0.4055, -0.1535, 0.0242, 0
1142
+ A, 1141, ASP, 0.0204, -0.3681, 0.0005, 0
1143
+ A, 1142, LYS, 0.2404, -0.2454, 0.0094, 0
1144
+ A, 1143, VAL, 0.0511, -0.3510, 0.0010, 0
1145
+ A, 1144, GLY, 0.0300, -0.3627, 0.0006, 0
1146
+ A, 1145, LYS, 0.1781, -0.2802, 0.0057, 0
1147
+ A, 1146, THR, 0.0609, -0.3455, 0.0013, 0
1148
+ A, 1147, HIS, 0.0590, -0.3466, 0.0012, 0
1149
+ A, 1148, ILE, 0.0651, -0.3432, 0.0014, 0
1150
+ A, 1149, LYS, 0.1572, -0.2918, 0.0046, 0
1151
+ A, 1150, ALA, 0.0680, -0.3416, 0.0014, 0
1152
+ A, 1151, LEU, 0.0060, -0.3761, 0.0003, 0
1153
+ A, 1152, ALA, 0.0287, -0.3634, 0.0006, 0
1154
+ A, 1153, ASP, 0.5293, -0.0844, 0.0402, 0
1155
+ A, 1154, PHE, 0.0482, -0.3526, 0.0010, 0
1156
+ A, 1155, ALA, 0.1463, -0.2979, 0.0042, 0
1157
+ A, 1156, MET, 0.5567, -0.0692, 0.0443, 0
1158
+ A, 1157, LYS, 0.2873, -0.2193, 0.0129, 0
1159
+ A, 1158, LEU, 0.0300, -0.3627, 0.0006, 0
1160
+ A, 1159, MET, 0.5795, -0.0565, 0.0480, 0
1161
+ A, 1160, ASP, 0.3456, -0.1868, 0.0181, 0
1162
+ A, 1161, GLN, 0.7301, 0.0275, 0.0760, 0
1163
+ A, 1162, MET, 0.4753, -0.1146, 0.0326, 0
1164
+ A, 1163, LYS, 0.5968, -0.0468, 0.0508, 0
1165
+ A, 1164, TYR, 0.7347, 0.0300, 0.0769, 0
1166
+ A, 1165, ILE, 0.7633, 0.0460, 0.0830, 0
1167
+ A, 1166, ASN, 0.4172, -0.1469, 0.0255, 0
1168
+ A, 1167, GLU, 0.0514, -0.3508, 0.0010, 0
1169
+ A, 1168, HIS, 0.3868, -0.1639, 0.0221, 0
1170
+ A, 1169, SER, 0.4191, -0.1458, 0.0257, 0
1171
+ A, 1170, PHE, 0.1501, -0.2958, 0.0043, 0
1172
+ A, 1171, ASN, 0.1630, -0.2886, 0.0049, 0
1173
+ A, 1172, ASN, 0.1665, -0.2867, 0.0051, 0
1174
+ A, 1173, PHE, 0.3939, -0.1599, 0.0229, 0
1175
+ A, 1174, GLN, 0.3879, -0.1632, 0.0223, 0
1176
+ A, 1175, MET, 0.3950, -0.1593, 0.0230, 0
1177
+ A, 1176, LYS, 0.2617, -0.2336, 0.0109, 0
1178
+ A, 1177, ILE, 0.0000, -0.3795, 0.0002, 0
1179
+ A, 1178, GLY, 0.0000, -0.3795, 0.0002, 0
1180
+ A, 1179, LEU, 0.0000, -0.3795, 0.0002, 0
1181
+ A, 1180, ASN, 0.3028, -0.2107, 0.0142, 0
1182
+ A, 1181, ILE, 0.3590, -0.1793, 0.0193, 0
1183
+ A, 1182, GLY, 0.2056, -0.2649, 0.0072, 0
1184
+ A, 1183, PRO, 0.2994, -0.2126, 0.0139, 15
1185
+ A, 1184, VAL, 0.2358, -0.2480, 0.0091, 0
1186
+ A, 1185, VAL, 0.2629, -0.2329, 0.0110, 15
1187
+ A, 1186, ALA, 0.0721, -0.3393, 0.0015, 0
1188
+ A, 1187, GLY, 0.0000, -0.3795, 0.0002, 0
1189
+ A, 1188, VAL, 0.2630, -0.2329, 0.0110, 0
1190
+ A, 1189, ILE, 0.2616, -0.2337, 0.0109, 0
1191
+ A, 1190, GLY, 0.5091, -0.0957, 0.0372, 0
1192
+ A, 1191, ALA, 1.0025, 0.1793, 0.1416, 11
1193
+ A, 1192, ARG, 0.7894, 0.0605, 0.0888, 0
1194
+ A, 1193, LYS, 1.7109, 0.5742, 0.3405, 6
1195
+ A, 1194, PRO, 0.6277, -0.0296, 0.0561, 11
1196
+ A, 1195, GLN, 0.4761, -0.1141, 0.0327, 0
1197
+ A, 1196, TYR, 0.5576, -0.0686, 0.0445, 0
1198
+ A, 1197, ASP, 0.7505, 0.0389, 0.0802, 0
1199
+ A, 1198, ILE, 1.1641, 0.2694, 0.1862, 0
1200
+ A, 1199, TRP, 1.2886, 0.3388, 0.2216, 5
1201
+ A, 1200, GLY, 0.9833, 0.1686, 0.1365, 5
1202
+ A, 1201, ASN, 1.0017, 0.1789, 0.1414, 5
1203
+ A, 1202, THR, 0.1640, -0.2881, 0.0050, 0
1204
+ A, 1203, VAL, 1.6252, 0.5264, 0.3171, 5
1205
+ A, 1204, ASN, 1.5738, 0.4978, 0.3031, 5
1206
+ A, 1205, VAL, 0.3447, -0.1873, 0.0180, 0
1207
+ A, 1206, ALA, 0.0000, -0.3795, 0.0002, 0
1208
+ A, 1207, SER, 2.0466, 0.7613, 0.4244, 5
1209
+ A, 1208, ARG, 0.6188, -0.0346, 0.0545, 8
1210
+ A, 1209, MET, 0.0000, -0.3795, 0.0002, 0
1211
+ A, 1210, ASP, 1.1485, 0.2607, 0.1817, 0
1212
+ A, 1211, SER, 1.1821, 0.2794, 0.1912, 0
1213
+ A, 1212, THR, 0.0464, -0.3536, 0.0009, 0
1214
+ A, 1213, GLY, 0.0309, -0.3622, 0.0007, 0
1215
+ A, 1214, VAL, 0.0361, -0.3593, 0.0007, 0
1216
+ A, 1215, PRO, 0.0275, -0.3641, 0.0006, 0
1217
+ A, 1216, ASP, 0.4908, -0.1059, 0.0347, 0
1218
+ A, 1217, ARG, 0.1042, -0.3214, 0.0025, 0
1219
+ A, 1218, ILE, 0.2227, -0.2553, 0.0082, 0
1220
+ A, 1219, GLN, 0.0010, -0.3789, 0.0002, 0
1221
+ A, 1220, VAL, 0.0000, -0.3795, 0.0002, 0
1222
+ A, 1221, THR, 0.2562, -0.2367, 0.0105, 0
1223
+ A, 1222, THR, 0.3040, -0.2100, 0.0143, 0
1224
+ A, 1223, ASP, 0.4649, -0.1203, 0.0312, 0
1225
+ A, 1224, MET, 0.0020, -0.3784, 0.0003, 0
1226
+ A, 1225, TYR, 0.5098, -0.0953, 0.0373, 0
1227
+ A, 1226, GLN, 0.0539, -0.3494, 0.0011, 0
1228
+ A, 1227, VAL, 0.1018, -0.3227, 0.0024, 0
1229
+ A, 1228, LEU, 0.0055, -0.3764, 0.0003, 0
1230
+ A, 1229, ALA, 0.0338, -0.3606, 0.0007, 0
1231
+ A, 1230, ALA, 0.0328, -0.3612, 0.0007, 0
1232
+ A, 1231, ASN, 0.0659, -0.3427, 0.0014, 0
1233
+ A, 1232, THR, 0.0216, -0.3674, 0.0005, 0
1234
+ A, 1233, TYR, 0.3881, -0.1631, 0.0223, 0
1235
+ A, 1234, GLN, 0.0215, -0.3675, 0.0005, 0
1236
+ A, 1235, LEU, 0.1239, -0.3104, 0.0032, 0
1237
+ A, 1236, GLU, 0.1362, -0.3035, 0.0037, 0
1238
+ A, 1237, CYS, 0.3783, -0.1686, 0.0212, 0
1239
+ A, 1238, ARG, 0.0608, -0.3456, 0.0013, 0
1240
+ A, 1239, GLY, 0.0513, -0.3509, 0.0010, 0
1241
+ A, 1240, VAL, 0.0471, -0.3532, 0.0010, 0
1242
+ A, 1241, VAL, 0.0322, -0.3615, 0.0007, 0
1243
+ A, 1242, LYS, 0.0428, -0.3556, 0.0009, 0
1244
+ A, 1243, VAL, 0.0527, -0.3501, 0.0011, 0
1245
+ A, 1244, LYS, 0.1717, -0.2837, 0.0053, 8
1246
+ A, 1245, GLY, 0.1232, -0.3108, 0.0032, 0
1247
+ A, 1246, LYS, 0.2846, -0.2208, 0.0127, 0
1248
+ A, 1247, GLY, 0.0255, -0.3653, 0.0006, 0
1249
+ A, 1248, GLU, 0.0455, -0.3541, 0.0009, 0
1250
+ A, 1249, MET, 0.3592, -0.1792, 0.0193, 0
1251
+ A, 1250, MET, 0.2648, -0.2318, 0.0112, 0
1252
+ A, 1251, THR, 0.0523, -0.3503, 0.0011, 0
1253
+ A, 1252, TYR, 0.5297, -0.0842, 0.0403, 0
1254
+ A, 1253, PHE, 0.0235, -0.3664, 0.0005, 0
1255
+ A, 1254, LEU, 0.2127, -0.2609, 0.0076, 0
1256
+ A, 1255, ASN, 0.2598, -0.2346, 0.0108, 0
1257
+ A, 1256, GLY, 0.3622, -0.1776, 0.0196, 0
1258
+ A, 1257, GLY, 0.3471, -0.1860, 0.0182, 0
1259
+ A, 1258, PRO, 0.4533, -0.1268, 0.0298, 0
1260
+ A, 1259, PRO, 0.0933, -0.3274, 0.0021, 0
1261
+ A, 1260, LEU, 0.2243, -0.2544, 0.0083, 0
1262
+ A, 1261, SER, 0.0226, -0.3669, 0.0005, 0
binding_pocket_predictions/predict_adcy5/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: 45ee18b
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 4
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_adcy5/run.log ADDED
@@ -0,0 +1,51 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [adcy5.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_adcy5
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [adcy5.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [adcy5.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [adcy5.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/proteins/adcy5.pdb]
12
+ [INFO] PdbUtils - loading file [proteins/adcy5.pdb]
13
+ [INFO] Struct - groups in chain A: 1261
14
+ [INFO] Struct - groups in chain A: 1261
15
+ [INFO] Struct - 1261 groups in chain A
16
+ [INFO] Protein - structure atoms: 9748
17
+ [INFO] Protein - protein atoms: 9553
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 24834
21
+ [INFO] Protein - exposed protein atoms: 7060 of 9553
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [262] elements
24
+ [INFO] SLinkClusterer - clusters: [id:1( 2 ), id:2( 1 ), id:23( 1 ), id:24( 1 ), id:41( 41 ), id:50( 2 ), id:56( 8 ), id:63( 31 ), id:75( 1 ), id:121( 16 ), id:129( 15 ), id:130( 1 ), id:133( 9 ), id:151( 4 ), id:158( 17 ), id:171( 1 ), id:173( 2 ), id:174( 2 ), id:177( 3 ), id:178( 1 ), id:180( 1 ), id:182( 3 ), id:189( 1 ), id:191( 3 ), id:219( 31 ), id:221( 1 ), id:225( 6 ), id:226( 1 ), id:227( 1 ), id:230( 1 ), id:235( 29 ), id:236( 1 ), id:249( 20 ), id:255( 3 ), id:261( 1 )]
25
+ [INFO] SLinkClusterer - clusters together: 262 / 262
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 24834
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 262
29
+ [INFO] PocketPredictor - CLUSTERS: 35
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 16
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 51 points: 41 score: 16.0
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 64 points: 31 score: 10.5
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 37 points: 29 score: 10.4
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 43 points: 31 score: 10.2
35
+ [INFO] PocketPredictor - pocket 5 - surf_atoms: 29 points: 20 score: 7.8
36
+ [INFO] PocketPredictor - pocket 6 - surf_atoms: 44 points: 17 score: 6.9
37
+ [INFO] PocketPredictor - pocket 7 - surf_atoms: 16 points: 15 score: 6.7
38
+ [INFO] PocketPredictor - pocket 8 - surf_atoms: 33 points: 16 score: 5.2
39
+ [INFO] PocketPredictor - pocket 9 - surf_atoms: 23 points: 9 score: 3.2
40
+ [INFO] PocketPredictor - pocket10 - surf_atoms: 22 points: 8 score: 2.6
41
+ [INFO] PocketPredictor - pocket11 - surf_atoms: 21 points: 6 score: 1.8
42
+ [INFO] PocketPredictor - pocket12 - surf_atoms: 15 points: 3 score: 1.5
43
+ [INFO] PocketPredictor - pocket13 - surf_atoms: 17 points: 3 score: 1.2
44
+ [INFO] PocketPredictor - pocket14 - surf_atoms: 11 points: 4 score: 1.1
45
+ [INFO] PocketPredictor - pocket15 - surf_atoms: 13 points: 3 score: 1.0
46
+ [INFO] PocketPredictor - pocket16 - surf_atoms: 9 points: 3 score: 1.0
47
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/proteins/adcy5.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_adcy5/visualizations/data/adcy5.pdb]
48
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 15.612 seconds
49
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_adcy5]
50
+ [INFO] Console -
51
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 16.447 seconds.
binding_pocket_predictions/predict_adcy5/visualizations/adcy5.pdb.pml ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/adcy5.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/adcy5.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [2314,7535,7536,7537,7530,7534,2305,7526,1862,2301,7556,7580,7538,7541,7542,7544,1847,1848,1856,1858,1859,1879,2351,2352,2353,1941,2295,2297,2299,6957,6959,6960,6961,2344,7587,7610,2376,7579,1824,1826,2393,1943,1851,1827,6991,7001,7004,2343,2341,1828,2372]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.278,0.353,0.702]
62
+ select surf_pocket2, protein and id [7753,7754,7756,7757,7749,2959,7751,1697,1698,1699,2960,7104,7105,7106,5803,5762,5764,2926,2928,2897,7097,1660,1661,2501,2511,2515,2902,2905,2509,2514,5802,7094,7729,7730,7700,7720,1720,2481,2486,2488,7095,2478,2496,2469,2500,7728,2950,2984,2949,2957,2929,2951,2933,5819,5822,5793,7780,7784,7785,5787,5786,5788,2936,2937]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.388,0.361,0.902]
65
+ select surf_pocket3, protein and id [4445,4444,4440,4465,8711,8304,8716,8333,8335,8332,8701,8703,8705,8707,8708,3876,3916,3532,3534,4387,4397,4399,4402,4393,3919,4435,4437,4423,8363,8364,8365,8366,8367,4410,4414,8327,8329]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.396,0.278,0.702]
68
+ select surf_pocket4, protein and id [7816,7817,5502,5503,5506,7807,3020,7809,7811,1650,3021,1646,1648,5507,5508,2987,5529,5530,5533,5501,5500,7808,7838,7844,7841,7842,7843,7810,5547,3076,5471,5473,3047,7845,7847,3045,5480,3019,3053,3055,3080,7872,7873]
69
+ set surface_color, pcol4, surf_pocket4
70
+ set_color pcol5 = [0.631,0.361,0.902]
71
+ select surf_pocket5, protein and id [9271,9282,9306,8288,9315,9274,3575,3577,3879,8691,8742,8743,3871,3872,3878,3874,8286,9331,9333,3877,8706,3876,3873,9286,9314,3585,3581,3604,3584]
72
+ set surface_color, pcol5, surf_pocket5
73
+ set_color pcol6 = [0.584,0.278,0.702]
74
+ select surf_pocket6, protein and id [3832,3834,3837,3827,3829,3824,3786,3787,3789,9223,3833,9222,3759,3761,3762,3763,3764,3765,5157,5158,5159,5160,9220,9221,3812,3814,3811,5153,5154,5155,5156,5187,5190,3209,3241,3234,3235,3947,3956,3957,5184,3259,3237,3239]
75
+ set surface_color, pcol6, surf_pocket6
76
+ set_color pcol7 = [0.875,0.361,0.902]
77
+ select surf_pocket7, protein and id [3694,3719,3576,3578,3555,3554,4134,3600,4194,4195,3683,3685,3686,4168,4169,3626]
78
+ set surface_color, pcol7, surf_pocket7
79
+ set_color pcol8 = [0.702,0.278,0.627]
80
+ select surf_pocket8, protein and id [3546,3874,3893,3545,3547,4466,4497,4492,4493,4495,3877,8705,3876,3873,3895,3530,3532,3534,4464,4465,9315,3888,3889,9622,9623,4219,4222,9344,3586,3552,9314,9311,9313]
81
+ set surface_color, pcol8, surf_pocket8
82
+ set_color pcol9 = [0.902,0.361,0.682]
83
+ select surf_pocket9, protein and id [3328,4360,4355,4357,4359,3298,4318,4326,3407,3414,3418,8500,3438,3440,3442,3315,3316,3317,3321,3417,3322,3326,3327]
84
+ set surface_color, pcol9, surf_pocket9
85
+ set_color pcol10 = [0.702,0.278,0.439]
86
+ select surf_pocket10, protein and id [1586,1615,1624,1626,2933,2936,2937,2519,2521,1657,1659,1660,1661,2511,2515,2905,2508,2509,2514,2504,1672,2149]
87
+ set surface_color, pcol10, surf_pocket10
88
+ set_color pcol11 = [0.902,0.361,0.439]
89
+ select surf_pocket11, protein and id [8159,8161,8163,8165,8096,8139,3218,9229,9230,3194,3195,3196,9203,8098,8100,8178,8160,8162,8151,9201,9200]
90
+ set surface_color, pcol11, surf_pocket11
91
+ set_color pcol12 = [0.702,0.310,0.278]
92
+ select surf_pocket12, protein and id [5940,5949,5951,5977,5907,5942,6077,6078,6079,6087,6111,6088,5917,6113,5953]
93
+ set surface_color, pcol12, surf_pocket12
94
+ set_color pcol13 = [0.902,0.522,0.361]
95
+ select surf_pocket13, protein and id [6154,6158,6159,6426,6150,6152,6422,6427,6350,6442,6445,6447,6417,6183,6190,6181,6184]
96
+ set surface_color, pcol13, surf_pocket13
97
+ set_color pcol14 = [0.702,0.502,0.278]
98
+ select surf_pocket14, protein and id [4064,4066,4942,4048,4654,4868,4870,4865,4067,4068,4940]
99
+ set surface_color, pcol14, surf_pocket14
100
+ set_color pcol15 = [0.902,0.765,0.361]
101
+ select surf_pocket15, protein and id [9154,3637,9170,3664,3605,3634,3607,9152,9153,9155,9283,9286,9289]
102
+ set surface_color, pcol15, surf_pocket15
103
+ set_color pcol16 = [0.702,0.690,0.278]
104
+ select surf_pocket16, protein and id [2321,2732,7379,2765,6944,2333,2329,2331,2731]
105
+ set surface_color, pcol16, surf_pocket16
106
+
107
+
108
+ deselect
109
+
110
+ orient
111
+
binding_pocket_predictions/predict_adcy5/visualizations/data/adcy5.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_adcy5/visualizations/data/adcy5.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:59a2e0672c9701acdd3b8ae51df405998830d902d12692e5357f2aecac683424
3
+ size 324279
binding_pocket_predictions/predict_angptl7/angptl7.pdb_predictions.csv ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 2.45, 0.067, 36, 20, -13.4115, 8.8842, 19.1606, A_113 A_117 A_120 A_122 A_129 A_134 A_137 A_139 A_145 A_146 A_148, 897 898 928 949 951 965 1016 1019 1053 1081 1083 1100 1101 1103 1146 1152 1155 1156 1174 1175
3
+ pocket2 , 2, 1.79, 0.033, 39, 24, -8.5312, 6.3436, -1.7904, A_142 A_161 A_163 A_166 A_176 A_178 A_222 A_224 A_230 A_334 A_336, 1126 1128 1276 1278 1290 1291 1292 1315 1316 1388 1391 1409 1784 1787 1788 1789 1801 1806 1856 1857 2707 2725 2726 2727
binding_pocket_predictions/predict_angptl7/angptl7.pdb_residues.csv ADDED
@@ -0,0 +1,347 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.0530, -0.3499, 0.0011, 0
3
+ A, 2, LEU, 0.0280, -0.3639, 0.0006, 0
4
+ A, 3, LYS, 0.0286, -0.3635, 0.0006, 0
5
+ A, 4, LYS, 0.0197, -0.3685, 0.0005, 0
6
+ A, 5, PRO, 0.0285, -0.3636, 0.0006, 0
7
+ A, 6, LEU, 0.0766, -0.3367, 0.0016, 0
8
+ A, 7, SER, 0.0369, -0.3589, 0.0008, 0
9
+ A, 8, ALA, 0.1809, -0.2786, 0.0058, 0
10
+ A, 9, VAL, 0.0642, -0.3437, 0.0013, 0
11
+ A, 10, THR, 0.0476, -0.3530, 0.0010, 0
12
+ A, 11, TRP, 0.6246, -0.0313, 0.0555, 0
13
+ A, 12, LEU, 0.5343, -0.0816, 0.0410, 0
14
+ A, 13, CYS, 0.2199, -0.2569, 0.0081, 0
15
+ A, 14, ILE, 0.3297, -0.1957, 0.0166, 0
16
+ A, 15, PHE, 1.1293, 0.2500, 0.1764, 0
17
+ A, 16, ILE, 0.5007, -0.1004, 0.0360, 0
18
+ A, 17, VAL, 0.2537, -0.2380, 0.0104, 0
19
+ A, 18, ALA, 0.3564, -0.1808, 0.0191, 0
20
+ A, 19, PHE, 0.6585, -0.0124, 0.0616, 0
21
+ A, 20, VAL, 0.1346, -0.3044, 0.0036, 0
22
+ A, 21, SER, 0.0450, -0.3544, 0.0009, 0
23
+ A, 22, HIS, 0.1251, -0.3098, 0.0033, 0
24
+ A, 23, PRO, 0.0853, -0.3319, 0.0019, 0
25
+ A, 24, ALA, 0.1044, -0.3213, 0.0025, 0
26
+ A, 25, TRP, 0.1743, -0.2823, 0.0055, 0
27
+ A, 26, LEU, 0.1437, -0.2993, 0.0040, 0
28
+ A, 27, GLN, 0.1360, -0.3037, 0.0037, 0
29
+ A, 28, LYS, 0.0649, -0.3433, 0.0014, 0
30
+ A, 29, LEU, 0.0205, -0.3680, 0.0005, 0
31
+ A, 30, SER, 0.0178, -0.3695, 0.0005, 0
32
+ A, 31, LYS, 0.0124, -0.3726, 0.0004, 0
33
+ A, 32, HIS, 0.0124, -0.3726, 0.0004, 0
34
+ A, 33, LYS, 0.0087, -0.3746, 0.0003, 0
35
+ A, 34, THR, 0.0089, -0.3745, 0.0003, 0
36
+ A, 35, PRO, 0.0081, -0.3749, 0.0003, 0
37
+ A, 36, ALA, 0.0075, -0.3753, 0.0003, 0
38
+ A, 37, GLN, 0.0163, -0.3704, 0.0004, 0
39
+ A, 38, PRO, 0.0174, -0.3697, 0.0005, 0
40
+ A, 39, GLN, 0.0257, -0.3652, 0.0006, 0
41
+ A, 40, LEU, 0.0283, -0.3637, 0.0006, 0
42
+ A, 41, LYS, 0.0389, -0.3578, 0.0008, 0
43
+ A, 42, ALA, 0.0537, -0.3495, 0.0011, 0
44
+ A, 43, ALA, 0.0521, -0.3504, 0.0011, 0
45
+ A, 44, ASN, 0.0366, -0.3591, 0.0008, 0
46
+ A, 45, CYS, 0.0662, -0.3426, 0.0014, 0
47
+ A, 46, CYS, 0.1142, -0.3158, 0.0028, 0
48
+ A, 47, GLU, 0.0467, -0.3534, 0.0009, 0
49
+ A, 48, GLU, 0.0214, -0.3675, 0.0005, 0
50
+ A, 49, VAL, 0.0860, -0.3315, 0.0019, 0
51
+ A, 50, LYS, 0.0996, -0.3239, 0.0023, 0
52
+ A, 51, GLU, 0.0156, -0.3707, 0.0004, 0
53
+ A, 52, LEU, 0.0662, -0.3426, 0.0014, 0
54
+ A, 53, LYS, 0.0924, -0.3279, 0.0021, 0
55
+ A, 54, ALA, 0.0139, -0.3717, 0.0004, 0
56
+ A, 55, GLN, 0.1029, -0.3221, 0.0024, 0
57
+ A, 56, VAL, 0.1288, -0.3076, 0.0034, 0
58
+ A, 57, ALA, 0.0828, -0.3333, 0.0018, 0
59
+ A, 58, ASN, 0.0114, -0.3731, 0.0004, 0
60
+ A, 59, LEU, 0.2009, -0.2675, 0.0069, 0
61
+ A, 60, SER, 0.1061, -0.3203, 0.0025, 0
62
+ A, 61, SER, 0.0138, -0.3718, 0.0004, 0
63
+ A, 62, LEU, 0.0982, -0.3247, 0.0023, 0
64
+ A, 63, LEU, 0.1431, -0.2997, 0.0040, 0
65
+ A, 64, SER, 0.0156, -0.3708, 0.0004, 0
66
+ A, 65, GLU, 0.0212, -0.3676, 0.0005, 0
67
+ A, 66, LEU, 0.0634, -0.3441, 0.0013, 0
68
+ A, 67, ASN, 0.0163, -0.3704, 0.0004, 0
69
+ A, 68, LYS, 0.0123, -0.3726, 0.0004, 0
70
+ A, 69, LYS, 0.0132, -0.3721, 0.0004, 0
71
+ A, 70, GLN, 0.0928, -0.3277, 0.0021, 0
72
+ A, 71, GLU, 0.0488, -0.3522, 0.0010, 0
73
+ A, 72, ARG, 0.0398, -0.3573, 0.0008, 0
74
+ A, 73, ASP, 0.0200, -0.3683, 0.0005, 0
75
+ A, 74, TRP, 0.3872, -0.1637, 0.0222, 0
76
+ A, 75, VAL, 0.1382, -0.3025, 0.0038, 0
77
+ A, 76, SER, 0.0533, -0.3497, 0.0011, 0
78
+ A, 77, VAL, 0.2092, -0.2628, 0.0074, 0
79
+ A, 78, VAL, 0.3022, -0.2110, 0.0142, 0
80
+ A, 79, MET, 0.1894, -0.2739, 0.0063, 0
81
+ A, 80, GLN, 0.0190, -0.3689, 0.0005, 0
82
+ A, 81, VAL, 0.1785, -0.2800, 0.0057, 0
83
+ A, 82, MET, 0.1683, -0.2856, 0.0052, 0
84
+ A, 83, GLU, 0.0246, -0.3657, 0.0006, 0
85
+ A, 84, LEU, 0.0234, -0.3664, 0.0005, 0
86
+ A, 85, GLU, 0.0411, -0.3565, 0.0008, 0
87
+ A, 86, SER, 0.0427, -0.3556, 0.0009, 0
88
+ A, 87, ASN, 0.0774, -0.3363, 0.0017, 0
89
+ A, 88, SER, 0.0350, -0.3600, 0.0007, 0
90
+ A, 89, LYS, 0.0389, -0.3578, 0.0008, 0
91
+ A, 90, ARG, 0.1065, -0.3201, 0.0026, 0
92
+ A, 91, MET, 0.1150, -0.3154, 0.0029, 0
93
+ A, 92, GLU, 0.0363, -0.3592, 0.0008, 0
94
+ A, 93, SER, 0.0404, -0.3570, 0.0008, 0
95
+ A, 94, ARG, 0.1169, -0.3143, 0.0029, 0
96
+ A, 95, LEU, 0.0404, -0.3569, 0.0008, 0
97
+ A, 96, THR, 0.0056, -0.3763, 0.0003, 0
98
+ A, 97, ASP, 0.0288, -0.3634, 0.0006, 0
99
+ A, 98, ALA, 0.0669, -0.3422, 0.0014, 0
100
+ A, 99, GLU, 0.0659, -0.3427, 0.0014, 0
101
+ A, 100, SER, 0.0078, -0.3751, 0.0003, 0
102
+ A, 101, LYS, 0.0457, -0.3540, 0.0009, 0
103
+ A, 102, TYR, 0.6382, -0.0237, 0.0579, 0
104
+ A, 103, SER, 0.0249, -0.3656, 0.0006, 0
105
+ A, 104, GLU, 0.0154, -0.3709, 0.0004, 0
106
+ A, 105, MET, 0.3610, -0.1782, 0.0195, 0
107
+ A, 106, ASN, 0.4037, -0.1545, 0.0240, 0
108
+ A, 107, ASN, 0.0246, -0.3658, 0.0006, 0
109
+ A, 108, GLN, 0.0302, -0.3626, 0.0006, 0
110
+ A, 109, ILE, 0.8092, 0.0716, 0.0933, 0
111
+ A, 110, ASP, 0.2232, -0.2550, 0.0083, 0
112
+ A, 111, ILE, 0.0240, -0.3661, 0.0005, 0
113
+ A, 112, MET, 0.4752, -0.1146, 0.0326, 0
114
+ A, 113, GLN, 0.7714, 0.0505, 0.0848, 1
115
+ A, 114, LEU, 0.2332, -0.2495, 0.0089, 0
116
+ A, 115, GLN, 0.0330, -0.3611, 0.0007, 0
117
+ A, 116, ALA, 0.4890, -0.1069, 0.0344, 0
118
+ A, 117, ALA, 0.3239, -0.1989, 0.0160, 1
119
+ A, 118, GLN, 0.0255, -0.3652, 0.0006, 0
120
+ A, 119, THR, 0.0209, -0.3678, 0.0005, 0
121
+ A, 120, VAL, 0.1930, -0.2719, 0.0065, 1
122
+ A, 121, THR, 0.0311, -0.3621, 0.0007, 0
123
+ A, 122, GLN, 0.0611, -0.3454, 0.0013, 1
124
+ A, 123, THR, 0.0743, -0.3380, 0.0016, 0
125
+ A, 124, SER, 0.0980, -0.3249, 0.0023, 0
126
+ A, 125, ALA, 0.0792, -0.3353, 0.0017, 0
127
+ A, 126, ASP, 0.0977, -0.3250, 0.0023, 0
128
+ A, 127, ALA, 0.2577, -0.2358, 0.0106, 0
129
+ A, 128, ILE, 0.6862, 0.0030, 0.0669, 0
130
+ A, 129, TYR, 0.9900, 0.1723, 0.1382, 1
131
+ A, 130, ASP, 0.4337, -0.1377, 0.0275, 0
132
+ A, 131, CYS, 0.0082, -0.3749, 0.0003, 0
133
+ A, 132, SER, 0.3895, -0.1623, 0.0224, 0
134
+ A, 133, SER, 0.4251, -0.1425, 0.0264, 0
135
+ A, 134, LEU, 0.3266, -0.1974, 0.0163, 1
136
+ A, 135, TYR, 0.0841, -0.3326, 0.0019, 0
137
+ A, 136, GLN, 0.4184, -0.1462, 0.0256, 0
138
+ A, 137, LYS, 0.3343, -0.1931, 0.0170, 1
139
+ A, 138, ASN, 0.1927, -0.2720, 0.0064, 0
140
+ A, 139, TYR, 0.8381, 0.0877, 0.1001, 1
141
+ A, 140, ARG, 0.4923, -0.1050, 0.0349, 0
142
+ A, 141, ILE, 0.5021, -0.0996, 0.0362, 0
143
+ A, 142, SER, 0.6418, -0.0217, 0.0585, 2
144
+ A, 143, GLY, 0.3551, -0.1815, 0.0190, 0
145
+ A, 144, VAL, 0.4169, -0.1471, 0.0255, 0
146
+ A, 145, TYR, 0.5931, -0.0489, 0.0502, 1
147
+ A, 146, LYS, 0.3370, -0.1916, 0.0173, 1
148
+ A, 147, LEU, 0.5908, -0.0501, 0.0498, 0
149
+ A, 148, PRO, 0.6198, -0.0340, 0.0547, 1
150
+ A, 149, PRO, 0.1294, -0.3073, 0.0034, 0
151
+ A, 150, ASP, 0.3978, -0.1577, 0.0233, 0
152
+ A, 151, ASP, 0.0169, -0.3700, 0.0004, 0
153
+ A, 152, PHE, 0.3275, -0.1969, 0.0164, 0
154
+ A, 153, LEU, 0.5537, -0.0708, 0.0438, 0
155
+ A, 154, GLY, 0.0363, -0.3593, 0.0007, 0
156
+ A, 155, SER, 0.7805, 0.0556, 0.0868, 0
157
+ A, 156, PRO, 0.4748, -0.1148, 0.0325, 0
158
+ A, 157, GLU, 0.1383, -0.3024, 0.0038, 0
159
+ A, 158, LEU, 0.7121, 0.0175, 0.0721, 0
160
+ A, 159, GLU, 0.2627, -0.2330, 0.0110, 0
161
+ A, 160, VAL, 0.1107, -0.3178, 0.0027, 0
162
+ A, 161, PHE, 0.8352, 0.0861, 0.0994, 2
163
+ A, 162, CYS, 0.1610, -0.2897, 0.0048, 0
164
+ A, 163, ASP, 0.3495, -0.1846, 0.0184, 2
165
+ A, 164, MET, 0.0314, -0.3619, 0.0007, 0
166
+ A, 165, GLU, 0.0452, -0.3543, 0.0009, 0
167
+ A, 166, THR, 0.3855, -0.1646, 0.0220, 2
168
+ A, 167, SER, 0.2282, -0.2523, 0.0086, 0
169
+ A, 168, GLY, 0.0561, -0.3482, 0.0011, 0
170
+ A, 169, GLY, 0.0232, -0.3665, 0.0005, 0
171
+ A, 170, GLY, 0.0054, -0.3765, 0.0003, 0
172
+ A, 171, TRP, 0.1221, -0.3114, 0.0031, 0
173
+ A, 172, THR, 0.0155, -0.3708, 0.0004, 0
174
+ A, 173, ILE, 0.3201, -0.2010, 0.0157, 0
175
+ A, 174, ILE, 0.0000, -0.3795, 0.0002, 0
176
+ A, 175, GLN, 0.0000, -0.3795, 0.0002, 0
177
+ A, 176, ARG, 0.5229, -0.0880, 0.0392, 2
178
+ A, 177, ARG, 0.2317, -0.2503, 0.0088, 0
179
+ A, 178, LYS, 0.3182, -0.2021, 0.0155, 2
180
+ A, 179, SER, 0.1430, -0.2997, 0.0040, 0
181
+ A, 180, GLY, 0.2258, -0.2536, 0.0084, 0
182
+ A, 181, LEU, 0.1966, -0.2699, 0.0067, 0
183
+ A, 182, VAL, 0.3489, -0.1850, 0.0184, 0
184
+ A, 183, SER, 0.3232, -0.1993, 0.0160, 0
185
+ A, 184, PHE, 0.2262, -0.2534, 0.0085, 0
186
+ A, 185, TYR, 0.2745, -0.2264, 0.0119, 0
187
+ A, 186, ARG, 0.1029, -0.3221, 0.0024, 0
188
+ A, 187, ASP, 0.0293, -0.3631, 0.0006, 0
189
+ A, 188, TRP, 0.0172, -0.3699, 0.0004, 0
190
+ A, 189, LYS, 0.0300, -0.3627, 0.0006, 0
191
+ A, 190, GLN, 0.0830, -0.3332, 0.0018, 0
192
+ A, 191, TYR, 0.0090, -0.3744, 0.0003, 0
193
+ A, 192, LYS, 0.0178, -0.3695, 0.0005, 0
194
+ A, 193, GLN, 0.3136, -0.2047, 0.0151, 0
195
+ A, 194, GLY, 0.3427, -0.1884, 0.0178, 0
196
+ A, 195, PHE, 0.3510, -0.1838, 0.0186, 0
197
+ A, 196, GLY, 0.2790, -0.2239, 0.0123, 0
198
+ A, 197, SER, 0.2744, -0.2265, 0.0119, 0
199
+ A, 198, ILE, 0.3992, -0.1570, 0.0235, 0
200
+ A, 199, ARG, 0.6909, 0.0057, 0.0679, 0
201
+ A, 200, GLY, 0.1100, -0.3181, 0.0027, 0
202
+ A, 201, ASP, 0.1333, -0.3052, 0.0036, 0
203
+ A, 202, PHE, 0.2348, -0.2486, 0.0091, 0
204
+ A, 203, TRP, 0.3295, -0.1958, 0.0166, 0
205
+ A, 204, LEU, 0.3178, -0.2023, 0.0155, 0
206
+ A, 205, GLY, 0.1743, -0.2823, 0.0055, 0
207
+ A, 206, ASN, 0.0000, -0.3795, 0.0002, 0
208
+ A, 207, GLU, 0.1761, -0.2813, 0.0056, 0
209
+ A, 208, HIS, 0.5964, -0.0470, 0.0507, 0
210
+ A, 209, ILE, 0.0228, -0.3668, 0.0005, 0
211
+ A, 210, HIS, 0.2836, -0.2214, 0.0126, 0
212
+ A, 211, ARG, 0.7990, 0.0659, 0.0909, 0
213
+ A, 212, LEU, 0.7257, 0.0250, 0.0750, 0
214
+ A, 213, SER, 0.1526, -0.2944, 0.0044, 0
215
+ A, 214, ARG, 0.2577, -0.2358, 0.0107, 0
216
+ A, 215, GLN, 0.4151, -0.1481, 0.0253, 0
217
+ A, 216, PRO, 0.0209, -0.3678, 0.0005, 0
218
+ A, 217, THR, 0.0174, -0.3698, 0.0005, 0
219
+ A, 218, ARG, 0.1769, -0.2808, 0.0056, 0
220
+ A, 219, LEU, 0.0380, -0.3583, 0.0008, 0
221
+ A, 220, ARG, 0.2097, -0.2626, 0.0074, 0
222
+ A, 221, VAL, 0.0092, -0.3744, 0.0003, 0
223
+ A, 222, GLU, 0.4209, -0.1449, 0.0259, 2
224
+ A, 223, MET, 0.0525, -0.3502, 0.0011, 0
225
+ A, 224, GLU, 0.0645, -0.3435, 0.0013, 2
226
+ A, 225, ASP, 0.1693, -0.2851, 0.0052, 0
227
+ A, 226, TRP, 0.1202, -0.3125, 0.0031, 0
228
+ A, 227, GLU, 0.1063, -0.3202, 0.0026, 0
229
+ A, 228, GLY, 0.0072, -0.3754, 0.0003, 0
230
+ A, 229, ASN, 0.1680, -0.2858, 0.0052, 0
231
+ A, 230, LEU, 0.1059, -0.3204, 0.0025, 2
232
+ A, 231, ARG, 0.2299, -0.2513, 0.0087, 0
233
+ A, 232, TYR, 0.2054, -0.2649, 0.0072, 0
234
+ A, 233, ALA, 0.0000, -0.3795, 0.0002, 0
235
+ A, 234, GLU, 0.2168, -0.2586, 0.0079, 0
236
+ A, 235, TYR, 0.0475, -0.3530, 0.0010, 0
237
+ A, 236, SER, 0.0791, -0.3354, 0.0017, 0
238
+ A, 237, HIS, 0.3449, -0.1872, 0.0180, 0
239
+ A, 238, PHE, 0.0004, -0.3793, 0.0002, 0
240
+ A, 239, VAL, 0.6243, -0.0315, 0.0555, 0
241
+ A, 240, LEU, 0.5140, -0.0930, 0.0379, 0
242
+ A, 241, GLY, 0.4219, -0.1443, 0.0260, 0
243
+ A, 242, ASN, 0.3444, -0.1875, 0.0180, 0
244
+ A, 243, GLU, 0.0399, -0.3572, 0.0008, 0
245
+ A, 244, LEU, 0.0105, -0.3736, 0.0004, 0
246
+ A, 245, ASN, 0.4174, -0.1468, 0.0255, 0
247
+ A, 246, SER, 0.0184, -0.3692, 0.0005, 0
248
+ A, 247, TYR, 0.0024, -0.3781, 0.0003, 0
249
+ A, 248, ARG, 0.3021, -0.2111, 0.0141, 0
250
+ A, 249, LEU, 0.0094, -0.3742, 0.0003, 0
251
+ A, 250, PHE, 0.8350, 0.0859, 0.0993, 0
252
+ A, 251, LEU, 0.0596, -0.3462, 0.0012, 0
253
+ A, 252, GLY, 0.0337, -0.3607, 0.0007, 0
254
+ A, 253, ASN, 0.0553, -0.3487, 0.0011, 0
255
+ A, 254, TYR, 0.0357, -0.3595, 0.0007, 0
256
+ A, 255, THR, 0.0959, -0.3260, 0.0022, 0
257
+ A, 256, GLY, 0.0319, -0.3617, 0.0007, 0
258
+ A, 257, ASN, 0.1172, -0.3141, 0.0030, 0
259
+ A, 258, VAL, 0.0339, -0.3606, 0.0007, 0
260
+ A, 259, GLY, 0.0458, -0.3539, 0.0009, 0
261
+ A, 260, ASN, 0.0884, -0.3302, 0.0020, 0
262
+ A, 261, ASP, 0.0637, -0.3440, 0.0013, 0
263
+ A, 262, ALA, 0.0435, -0.3552, 0.0009, 0
264
+ A, 263, LEU, 0.0005, -0.3792, 0.0002, 0
265
+ A, 264, GLN, 0.0352, -0.3599, 0.0007, 0
266
+ A, 265, TYR, 0.3073, -0.2082, 0.0146, 0
267
+ A, 266, HIS, 0.0093, -0.3743, 0.0003, 0
268
+ A, 267, ASN, 0.0910, -0.3288, 0.0021, 0
269
+ A, 268, ASN, 0.1247, -0.3099, 0.0032, 0
270
+ A, 269, THR, 0.0349, -0.3600, 0.0007, 0
271
+ A, 270, ALA, 0.0418, -0.3562, 0.0009, 0
272
+ A, 271, PHE, 0.0000, -0.3795, 0.0002, 0
273
+ A, 272, SER, 0.0005, -0.3792, 0.0002, 0
274
+ A, 273, THR, 0.0025, -0.3781, 0.0003, 0
275
+ A, 274, LYS, 0.0527, -0.3501, 0.0011, 0
276
+ A, 275, ASP, 0.0143, -0.3715, 0.0004, 0
277
+ A, 276, LYS, 0.0193, -0.3687, 0.0005, 0
278
+ A, 277, ASP, 0.0174, -0.3698, 0.0005, 0
279
+ A, 278, ASN, 0.0285, -0.3636, 0.0006, 0
280
+ A, 279, ASP, 0.0225, -0.3669, 0.0005, 0
281
+ A, 280, ASN, 0.1238, -0.3105, 0.0032, 0
282
+ A, 281, CYS, 0.1177, -0.3139, 0.0030, 0
283
+ A, 282, LEU, 0.0203, -0.3681, 0.0005, 0
284
+ A, 283, ASP, 0.0565, -0.3480, 0.0012, 0
285
+ A, 284, LYS, 0.0113, -0.3732, 0.0004, 0
286
+ A, 285, CYS, 0.0188, -0.3690, 0.0005, 0
287
+ A, 286, ALA, 0.0029, -0.3779, 0.0003, 0
288
+ A, 287, GLN, 0.0366, -0.3590, 0.0008, 0
289
+ A, 288, LEU, 0.1026, -0.3223, 0.0024, 0
290
+ A, 289, ARG, 0.2236, -0.2548, 0.0083, 0
291
+ A, 290, LYS, 0.1753, -0.2817, 0.0055, 0
292
+ A, 291, GLY, 0.0124, -0.3725, 0.0004, 0
293
+ A, 292, GLY, 0.0000, -0.3795, 0.0002, 0
294
+ A, 293, TYR, 0.0000, -0.3795, 0.0002, 0
295
+ A, 294, TRP, 0.0000, -0.3795, 0.0002, 0
296
+ A, 295, TYR, 0.0006, -0.3791, 0.0002, 0
297
+ A, 296, ASN, 0.2560, -0.2368, 0.0105, 0
298
+ A, 297, CYS, 0.3102, -0.2065, 0.0148, 0
299
+ A, 298, CYS, 0.2861, -0.2200, 0.0128, 0
300
+ A, 299, THR, 0.2208, -0.2564, 0.0081, 0
301
+ A, 300, ASP, 0.2671, -0.2306, 0.0113, 0
302
+ A, 301, SER, 0.0000, -0.3795, 0.0002, 0
303
+ A, 302, ASN, 0.0000, -0.3795, 0.0002, 0
304
+ A, 303, LEU, 0.0000, -0.3795, 0.0002, 0
305
+ A, 304, ASN, 0.1302, -0.3069, 0.0035, 0
306
+ A, 305, GLY, 0.2009, -0.2675, 0.0069, 0
307
+ A, 306, VAL, 0.2842, -0.2211, 0.0127, 0
308
+ A, 307, TYR, 0.3368, -0.1917, 0.0173, 0
309
+ A, 308, TYR, 0.2377, -0.2470, 0.0093, 0
310
+ A, 309, ARG, 0.1978, -0.2692, 0.0067, 0
311
+ A, 310, LEU, 0.1435, -0.2995, 0.0040, 0
312
+ A, 311, GLY, 0.0425, -0.3558, 0.0009, 0
313
+ A, 312, GLU, 0.1104, -0.3179, 0.0027, 0
314
+ A, 313, HIS, 0.0988, -0.3244, 0.0023, 0
315
+ A, 314, ASN, 0.0937, -0.3273, 0.0021, 0
316
+ A, 315, LYS, 0.1323, -0.3057, 0.0036, 0
317
+ A, 316, HIS, 0.1388, -0.3021, 0.0038, 0
318
+ A, 317, LEU, 0.1528, -0.2943, 0.0044, 0
319
+ A, 318, ASP, 0.0651, -0.3432, 0.0014, 0
320
+ A, 319, GLY, 0.0000, -0.3795, 0.0002, 0
321
+ A, 320, ILE, 0.0806, -0.3345, 0.0018, 0
322
+ A, 321, THR, 0.0380, -0.3583, 0.0008, 0
323
+ A, 322, TRP, 0.0604, -0.3458, 0.0012, 0
324
+ A, 323, TYR, 0.2401, -0.2456, 0.0094, 0
325
+ A, 324, GLY, 0.0786, -0.3356, 0.0017, 0
326
+ A, 325, TRP, 0.3046, -0.2097, 0.0144, 0
327
+ A, 326, HIS, 0.3129, -0.2051, 0.0151, 0
328
+ A, 327, GLY, 0.0954, -0.3263, 0.0022, 0
329
+ A, 328, SER, 0.0917, -0.3283, 0.0021, 0
330
+ A, 329, THR, 0.0255, -0.3653, 0.0006, 0
331
+ A, 330, TYR, 0.1123, -0.3169, 0.0028, 0
332
+ A, 331, SER, 0.0380, -0.3583, 0.0008, 0
333
+ A, 332, LEU, 0.0380, -0.3583, 0.0008, 0
334
+ A, 333, LYS, 0.0646, -0.3435, 0.0013, 0
335
+ A, 334, ARG, 0.0845, -0.3324, 0.0019, 2
336
+ A, 335, VAL, 0.0297, -0.3629, 0.0006, 0
337
+ A, 336, GLU, 0.5161, -0.0918, 0.0382, 2
338
+ A, 337, MET, 0.0000, -0.3795, 0.0002, 0
339
+ A, 338, LYS, 0.3447, -0.1873, 0.0180, 0
340
+ A, 339, ILE, 0.0155, -0.3708, 0.0004, 0
341
+ A, 340, ARG, 0.1728, -0.2831, 0.0054, 0
342
+ A, 341, PRO, 0.3859, -0.1643, 0.0221, 0
343
+ A, 342, GLU, 0.0951, -0.3264, 0.0022, 0
344
+ A, 343, ASP, 0.3423, -0.1887, 0.0178, 0
345
+ A, 344, PHE, 0.2247, -0.2542, 0.0084, 0
346
+ A, 345, LYS, 0.1061, -0.3203, 0.0025, 0
347
+ A, 346, PRO, 0.1055, -0.3207, 0.0025, 0
binding_pocket_predictions/predict_angptl7/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: 7e590cd
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 4
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_angptl7/run.log ADDED
@@ -0,0 +1,37 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [angptl7.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_angptl7
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [angptl7.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [angptl7.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [angptl7.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/angptl7.pdb]
12
+ [INFO] PdbUtils - loading file [angptl7.pdb]
13
+ [INFO] Struct - groups in chain A: 346
14
+ [INFO] Struct - groups in chain A: 346
15
+ [INFO] Struct - 346 groups in chain A
16
+ [INFO] Protein - structure atoms: 2815
17
+ [INFO] Protein - protein atoms: 2751
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 7365
21
+ [INFO] Protein - exposed protein atoms: 1967 of 2751
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [14] elements
24
+ [INFO] SLinkClusterer - clusters: [id:4( 6 ), id:5( 1 ), id:7( 1 ), id:13( 6 )]
25
+ [INFO] SLinkClusterer - clusters together: 14 / 14
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 7365
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 14
29
+ [INFO] PocketPredictor - CLUSTERS: 4
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 2
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 20 points: 6 score: 2.4
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 24 points: 6 score: 1.8
33
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/angptl7.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_angptl7/visualizations/data/angptl7.pdb]
34
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 23.716 seconds
35
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_angptl7]
36
+ [INFO] Console -
37
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 25.033 seconds.
binding_pocket_predictions/predict_angptl7/visualizations/angptl7.pdb.pml ADDED
@@ -0,0 +1,69 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/angptl7.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/angptl7.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [1100,1146,1053,1103,928,897,898,951,1081,1083,965,949,1101,1019,1174,1175,1016,1156,1152,1155]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.702,0.278,0.533]
62
+ select surf_pocket2, protein and id [1801,1806,1857,1784,2725,2726,2727,1276,1278,1391,1856,1787,1789,1315,1788,1128,1291,1126,1316,1290,1292,2707,1409,1388]
63
+ set surface_color, pcol2, surf_pocket2
64
+
65
+
66
+ deselect
67
+
68
+ orient
69
+
binding_pocket_predictions/predict_angptl7/visualizations/data/angptl7.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_angptl7/visualizations/data/angptl7.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:89c1220a0a5044ffd5474a0342ee1625dc8b5f2b144b4b58d7b547e648a0bf34
3
+ size 94235
binding_pocket_predictions/predict_ankh/ankh.pdb_predictions.csv ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 16.14, 0.771, 100, 41, 0.8521, -4.4387, 0.6673, A_24 A_251 A_252 A_254 A_255 A_27 A_28 A_283 A_287 A_290 A_294 A_31 A_374 A_384 A_407 A_433 A_437 A_60, 200 220 228 252 253 468 469 1959 1960 1961 1963 1965 1967 1970 1972 1973 1976 1990 1998 2001 2191 2193 2195 2222 2224 2225 2226 2227 2228 2255 2285 2287 2288 2916 2999 3179 3359 3360 3386 3387 3388
3
+ pocket2 , 2, 15.54, 0.756, 112, 47, 3.1540, 7.1600, 3.0939, A_138 A_142 A_146 A_153 A_161 A_162 A_165 A_168 A_169 A_172 A_197 A_20 A_204 A_23 A_252 A_27 A_31 A_34 A_56 A_59 A_60 A_63 A_64 A_67 A_70, 173 191 192 215 218 219 220 221 250 252 274 438 460 466 468 469 498 499 500 521 523 551 1079 1081 1114 1115 1144 1146 1147 1196 1268 1270 1271 1286 1288 1289 1290 1311 1312 1319 1340 1341 1538 1590 1591 1594 1976
4
+ pocket3 , 3, 8.44, 0.450, 71, 32, -7.5541, 9.4254, -8.0698, A_100 A_238 A_241 A_242 A_245 A_246 A_249 A_61 A_62 A_65 A_93 A_96 A_97, 478 480 485 487 489 491 506 508 721 722 724 725 741 742 743 744 746 767 769 770 1855 1885 1886 1896 1900 1918 1919 1920 1921 1922 1927 1948
5
+ pocket4 , 4, 6.95, 0.359, 52, 24, -14.3021, 4.2840, -3.3677, A_100 A_104 A_109 A_113 A_117 A_118 A_253 A_256 A_257 A_260 A_58 A_61 A_62, 452 476 478 480 489 490 491 766 768 770 803 841 842 876 877 878 911 920 921 1982 1984 2005 2014 2038
6
+ pocket5 , 5, 4.10, 0.165, 34, 20, 17.5360, -6.2170, 3.4162, A_14 A_17 A_18 A_21 A_22 A_25 A_292 A_330 A_331 A_334, 119 151 153 156 157 158 175 176 183 208 2267 2269 2273 2567 2569 2570 2572 2573 2577 2598
7
+ pocket6 , 6, 3.67, 0.138, 48, 25, 15.0745, -13.4788, -16.0275, A_321 A_325 A_386 A_387 A_390 A_448 A_452, 2493 2523 2524 2525 2526 3011 3014 3022 3037 3039 3040 3041 3042 3043 3044 3046 3047 3457 3458 3459 3488 3492 3493 3494 3496
8
+ pocket7 , 7, 2.61, 0.075, 45, 19, 4.6960, -3.1834, -11.3721, A_247 A_251 A_297 A_384 A_388 A_392 A_397 A_400 A_403 A_440, 1935 1936 1964 1965 2312 2316 2994 2995 2999 3028 3029 3062 3100 3102 3125 3126 3128 3147 3407
9
+ pocket8 , 8, 1.37, 0.016, 25, 17, -12.8174, -14.6767, 11.3599, A_266 A_271 A_274 A_275 A_278 A_366 A_370 A_424 A_425 A_426 A_427, 2089 2090 2114 2115 2136 2140 2161 2850 2853 2879 3300 3301 3302 3309 3312 3315 3323
10
+ pocket9 , 9, 1.32, 0.015, 16, 9, 6.9690, -7.0183, 14.6165, A_288 A_29 A_342 A_352 A_356, 237 239 2235 2658 2659 2743 2744 2745 2777
11
+ pocket10 , 10, 1.03, 0.006, 22, 8, 19.4514, -9.8684, -16.8263, A_304 A_306 A_321 A_325 A_390, 2370 2371 2387 2493 2525 2526 3040 3044
binding_pocket_predictions/predict_ankh/ankh.pdb_residues.csv ADDED
@@ -0,0 +1,493 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.5646, -0.0648, 0.0455, 0
3
+ A, 2, VAL, 0.3411, -0.1893, 0.0177, 0
4
+ A, 3, LYS, 0.2744, -0.2265, 0.0119, 0
5
+ A, 4, PHE, 0.4146, -0.1484, 0.0252, 0
6
+ A, 5, PRO, 0.0916, -0.3284, 0.0021, 0
7
+ A, 6, ALA, 0.2834, -0.2215, 0.0126, 0
8
+ A, 7, LEU, 0.9971, 0.1763, 0.1401, 0
9
+ A, 8, THR, 0.3604, -0.1786, 0.0195, 0
10
+ A, 9, HIS, 0.2989, -0.2128, 0.0139, 0
11
+ A, 10, TYR, 0.8130, 0.0737, 0.0942, 0
12
+ A, 11, TRP, 0.9500, 0.1501, 0.1278, 0
13
+ A, 12, PRO, 0.3982, -0.1575, 0.0234, 0
14
+ A, 13, LEU, 0.0985, -0.3245, 0.0023, 0
15
+ A, 14, ILE, 1.5620, 0.4912, 0.2999, 5
16
+ A, 15, ARG, 0.2907, -0.2174, 0.0132, 0
17
+ A, 16, PHE, 0.8057, 0.0696, 0.0925, 0
18
+ A, 17, LEU, 1.4554, 0.4318, 0.2700, 5
19
+ A, 18, VAL, 1.6505, 0.5405, 0.3241, 5
20
+ A, 19, PRO, 0.6706, -0.0057, 0.0639, 0
21
+ A, 20, LEU, 1.1096, 0.2391, 0.1709, 2
22
+ A, 21, GLY, 0.5430, -0.0768, 0.0422, 5
23
+ A, 22, ILE, 0.9088, 0.1271, 0.1174, 5
24
+ A, 23, THR, 0.5981, -0.0461, 0.0510, 2
25
+ A, 24, ASN, 0.4794, -0.1122, 0.0331, 1
26
+ A, 25, ILE, 1.8864, 0.6720, 0.3857, 5
27
+ A, 26, ALA, 0.8164, 0.0756, 0.0950, 0
28
+ A, 27, ILE, 2.9111, 1.2432, 0.5965, 1
29
+ A, 28, ASP, 0.8382, 0.0878, 0.1001, 1
30
+ A, 29, PHE, 1.8261, 0.6384, 0.3704, 9
31
+ A, 30, GLY, 0.2537, -0.2380, 0.0104, 0
32
+ A, 31, GLU, 2.7309, 1.1427, 0.5653, 1
33
+ A, 32, GLN, 0.3571, -0.1804, 0.0191, 0
34
+ A, 33, ALA, 0.2302, -0.2511, 0.0087, 0
35
+ A, 34, LEU, 0.8318, 0.0842, 0.0986, 2
36
+ A, 35, ASN, 0.6363, -0.0248, 0.0576, 0
37
+ A, 36, ARG, 0.5017, -0.0998, 0.0361, 0
38
+ A, 37, GLY, 0.0494, -0.3519, 0.0010, 0
39
+ A, 38, ILE, 0.0000, -0.3795, 0.0002, 0
40
+ A, 39, ALA, 0.5544, -0.0705, 0.0439, 0
41
+ A, 40, ALA, 0.1630, -0.2886, 0.0049, 0
42
+ A, 41, VAL, 0.1958, -0.2703, 0.0066, 0
43
+ A, 42, LYS, 0.2316, -0.2504, 0.0088, 0
44
+ A, 43, GLU, 0.0993, -0.3241, 0.0023, 0
45
+ A, 44, ASP, 0.1822, -0.2779, 0.0059, 0
46
+ A, 45, ALA, 0.6208, -0.0334, 0.0548, 0
47
+ A, 46, VAL, 0.7448, 0.0357, 0.0790, 0
48
+ A, 47, GLU, 0.1324, -0.3057, 0.0036, 0
49
+ A, 48, MET, 0.3113, -0.2060, 0.0149, 0
50
+ A, 49, LEU, 0.3670, -0.1749, 0.0201, 0
51
+ A, 50, ALA, 0.0318, -0.3617, 0.0007, 0
52
+ A, 51, SER, 0.0318, -0.3617, 0.0007, 0
53
+ A, 52, TYR, 0.6822, 0.0008, 0.0662, 0
54
+ A, 53, GLY, 1.1727, 0.2742, 0.1886, 0
55
+ A, 54, LEU, 0.3927, -0.1606, 0.0228, 0
56
+ A, 55, ALA, 0.0000, -0.3795, 0.0002, 0
57
+ A, 56, TYR, 3.7405, 1.7055, 0.7130, 2
58
+ A, 57, SER, 0.9507, 0.1504, 0.1280, 0
59
+ A, 58, LEU, 2.5494, 1.0416, 0.5316, 4
60
+ A, 59, MET, 1.5871, 0.5052, 0.3067, 2
61
+ A, 60, LYS, 3.5439, 1.5959, 0.6887, 1
62
+ A, 61, PHE, 3.1953, 1.4016, 0.6409, 3
63
+ A, 62, PHE, 3.7090, 1.6880, 0.7093, 3
64
+ A, 63, THR, 2.2706, 0.8862, 0.4747, 2
65
+ A, 64, GLY, 0.4949, -0.1036, 0.0352, 2
66
+ A, 65, PRO, 1.4614, 0.4351, 0.2717, 3
67
+ A, 66, MET, 0.9180, 0.1322, 0.1198, 0
68
+ A, 67, SER, 1.2394, 0.3114, 0.2075, 2
69
+ A, 68, ASP, 0.5101, -0.0951, 0.0373, 0
70
+ A, 69, PHE, 0.0179, -0.3695, 0.0005, 0
71
+ A, 70, LYS, 1.0912, 0.2288, 0.1657, 2
72
+ A, 71, ASN, 0.6159, -0.0362, 0.0540, 0
73
+ A, 72, VAL, 0.0016, -0.3786, 0.0003, 0
74
+ A, 73, GLY, 0.0000, -0.3795, 0.0002, 0
75
+ A, 74, LEU, 0.1589, -0.2909, 0.0047, 0
76
+ A, 75, VAL, 0.3454, -0.1869, 0.0180, 0
77
+ A, 76, PHE, 0.2980, -0.2134, 0.0138, 0
78
+ A, 77, VAL, 0.1170, -0.3142, 0.0029, 0
79
+ A, 78, ASN, 0.2307, -0.2509, 0.0088, 0
80
+ A, 79, SER, 0.0263, -0.3648, 0.0006, 0
81
+ A, 80, LYS, 0.0822, -0.3337, 0.0018, 0
82
+ A, 81, ARG, 0.1363, -0.3035, 0.0037, 0
83
+ A, 82, ASP, 0.0837, -0.3328, 0.0018, 0
84
+ A, 83, ARG, 0.5968, -0.0468, 0.0508, 0
85
+ A, 84, THR, 0.1064, -0.3201, 0.0026, 0
86
+ A, 85, LYS, 0.2037, -0.2659, 0.0071, 0
87
+ A, 86, ALA, 0.0032, -0.3777, 0.0003, 0
88
+ A, 87, VAL, 0.4159, -0.1476, 0.0254, 0
89
+ A, 88, LEU, 0.3716, -0.1723, 0.0206, 0
90
+ A, 89, CYS, 0.4504, -0.1284, 0.0295, 0
91
+ A, 90, MET, 0.6999, 0.0107, 0.0696, 0
92
+ A, 91, VAL, 0.6531, -0.0154, 0.0606, 0
93
+ A, 92, VAL, 0.7516, 0.0395, 0.0804, 0
94
+ A, 93, ALA, 1.2305, 0.3064, 0.2049, 3
95
+ A, 94, GLY, 0.5688, -0.0624, 0.0462, 0
96
+ A, 95, ALA, 0.4203, -0.1452, 0.0259, 0
97
+ A, 96, ILE, 1.2282, 0.3051, 0.2043, 3
98
+ A, 97, ALA, 0.6059, -0.0417, 0.0523, 3
99
+ A, 98, ALA, 0.3285, -0.1964, 0.0165, 0
100
+ A, 99, VAL, 0.2977, -0.2135, 0.0138, 0
101
+ A, 100, PHE, 0.8783, 0.1101, 0.1098, 3
102
+ A, 101, HIS, 0.0027, -0.3779, 0.0003, 0
103
+ A, 102, THR, 0.1337, -0.3049, 0.0036, 0
104
+ A, 103, LEU, 0.1773, -0.2806, 0.0056, 0
105
+ A, 104, ILE, 1.9470, 0.7058, 0.4004, 4
106
+ A, 105, ALA, 0.1009, -0.3232, 0.0024, 0
107
+ A, 106, TYR, 0.1539, -0.2937, 0.0045, 0
108
+ A, 107, SER, 0.0791, -0.3354, 0.0017, 0
109
+ A, 108, ASP, 0.2100, -0.2624, 0.0074, 0
110
+ A, 109, LEU, 0.1812, -0.2785, 0.0058, 4
111
+ A, 110, GLY, 0.0289, -0.3634, 0.0006, 0
112
+ A, 111, TYR, 0.4246, -0.1428, 0.0264, 0
113
+ A, 112, TYR, 0.4345, -0.1373, 0.0276, 0
114
+ A, 113, ILE, 2.4489, 0.9856, 0.5118, 4
115
+ A, 114, ILE, 0.2684, -0.2298, 0.0114, 0
116
+ A, 115, ASN, 0.0479, -0.3527, 0.0010, 0
117
+ A, 116, LYS, 0.3410, -0.1894, 0.0177, 0
118
+ A, 117, LEU, 0.5497, -0.0730, 0.0432, 4
119
+ A, 118, HIS, 0.2399, -0.2458, 0.0094, 4
120
+ A, 119, HIS, 0.0488, -0.3523, 0.0010, 0
121
+ A, 120, VAL, 0.0648, -0.3434, 0.0014, 0
122
+ A, 121, ASP, 0.0355, -0.3597, 0.0007, 0
123
+ A, 122, GLU, 0.0919, -0.3282, 0.0021, 0
124
+ A, 123, SER, 0.0911, -0.3287, 0.0021, 0
125
+ A, 124, VAL, 0.0494, -0.3519, 0.0010, 0
126
+ A, 125, GLY, 0.0231, -0.3666, 0.0005, 0
127
+ A, 126, SER, 0.1120, -0.3170, 0.0028, 0
128
+ A, 127, LYS, 0.4155, -0.1479, 0.0253, 0
129
+ A, 128, THR, 0.0056, -0.3764, 0.0003, 0
130
+ A, 129, ARG, 0.1142, -0.3158, 0.0028, 0
131
+ A, 130, ARG, 0.4322, -0.1386, 0.0273, 0
132
+ A, 131, ALA, 0.0045, -0.3770, 0.0003, 0
133
+ A, 132, PHE, 1.4785, 0.4447, 0.2765, 0
134
+ A, 133, LEU, 0.1805, -0.2789, 0.0058, 0
135
+ A, 134, TYR, 0.3298, -0.1956, 0.0166, 0
136
+ A, 135, LEU, 0.0778, -0.3361, 0.0017, 0
137
+ A, 136, ALA, 0.2333, -0.2494, 0.0090, 0
138
+ A, 137, ALA, 0.8551, 0.0971, 0.1041, 0
139
+ A, 138, PHE, 3.7921, 1.7343, 0.7191, 2
140
+ A, 139, PRO, 0.1057, -0.3205, 0.0025, 0
141
+ A, 140, PHE, 1.4455, 0.4262, 0.2670, 0
142
+ A, 141, MET, 1.2720, 0.3295, 0.2169, 0
143
+ A, 142, ASP, 3.4248, 1.5295, 0.6727, 2
144
+ A, 143, ALA, 0.0744, -0.3380, 0.0016, 0
145
+ A, 144, MET, 1.2136, 0.2970, 0.2002, 0
146
+ A, 145, ALA, 0.1352, -0.3041, 0.0037, 0
147
+ A, 146, TRP, 3.9206, 1.8059, 0.7334, 2
148
+ A, 147, THR, 0.0000, -0.3795, 0.0002, 0
149
+ A, 148, HIS, 0.4856, -0.1088, 0.0340, 0
150
+ A, 149, ALA, 0.1972, -0.2695, 0.0067, 0
151
+ A, 150, GLY, 0.0079, -0.3751, 0.0003, 0
152
+ A, 151, ILE, 0.0061, -0.3760, 0.0003, 0
153
+ A, 152, LEU, 0.0109, -0.3734, 0.0004, 0
154
+ A, 153, LEU, 0.5302, -0.0839, 0.0403, 2
155
+ A, 154, LYS, 0.1489, -0.2964, 0.0043, 0
156
+ A, 155, HIS, 0.1491, -0.2963, 0.0043, 0
157
+ A, 156, LYS, 0.1852, -0.2763, 0.0060, 0
158
+ A, 157, TYR, 0.2335, -0.2493, 0.0090, 0
159
+ A, 158, SER, 0.8466, 0.0924, 0.1021, 0
160
+ A, 159, PHE, 1.2175, 0.2991, 0.2013, 0
161
+ A, 160, LEU, 0.5977, -0.0463, 0.0509, 0
162
+ A, 161, VAL, 0.7832, 0.0571, 0.0874, 2
163
+ A, 162, GLY, 0.7439, 0.0352, 0.0788, 2
164
+ A, 163, CYS, 0.8863, 0.1146, 0.1117, 0
165
+ A, 164, ALA, 0.1732, -0.2829, 0.0054, 0
166
+ A, 165, SER, 0.9120, 0.1289, 0.1182, 2
167
+ A, 166, ILE, 0.8644, 0.1024, 0.1064, 0
168
+ A, 167, SER, 0.4551, -0.1258, 0.0300, 0
169
+ A, 168, ASP, 2.5532, 1.0437, 0.5323, 2
170
+ A, 169, VAL, 0.9790, 0.1662, 0.1354, 2
171
+ A, 170, ILE, 0.9229, 0.1350, 0.1211, 0
172
+ A, 171, ALA, 0.5933, -0.0487, 0.0502, 0
173
+ A, 172, GLN, 1.9057, 0.6828, 0.3904, 2
174
+ A, 173, VAL, 0.9981, 0.1769, 0.1404, 0
175
+ A, 174, VAL, 0.6579, -0.0128, 0.0615, 0
176
+ A, 175, PHE, 0.8683, 0.1045, 0.1073, 0
177
+ A, 176, VAL, 0.1887, -0.2743, 0.0062, 0
178
+ A, 177, ALA, 0.2536, -0.2381, 0.0104, 0
179
+ A, 178, ILE, 0.5721, -0.0606, 0.0468, 0
180
+ A, 179, LEU, 0.1569, -0.2920, 0.0046, 0
181
+ A, 180, LEU, 0.2730, -0.2273, 0.0118, 0
182
+ A, 181, HIS, 0.1630, -0.2886, 0.0049, 0
183
+ A, 182, SER, 0.1236, -0.3106, 0.0032, 0
184
+ A, 183, HIS, 0.1564, -0.2923, 0.0046, 0
185
+ A, 184, LEU, 0.0922, -0.3280, 0.0021, 0
186
+ A, 185, GLU, 0.1054, -0.3207, 0.0025, 0
187
+ A, 186, CYS, 0.0830, -0.3332, 0.0018, 0
188
+ A, 187, ARG, 0.1949, -0.2708, 0.0066, 0
189
+ A, 188, GLU, 0.3164, -0.2031, 0.0154, 0
190
+ A, 189, PRO, 0.3225, -0.1997, 0.0159, 0
191
+ A, 190, LEU, 0.2897, -0.2180, 0.0131, 0
192
+ A, 191, LEU, 0.1703, -0.2845, 0.0053, 0
193
+ A, 192, ILE, 0.0000, -0.3795, 0.0002, 0
194
+ A, 193, PRO, 0.0000, -0.3795, 0.0002, 0
195
+ A, 194, ILE, 0.2020, -0.2669, 0.0070, 0
196
+ A, 195, LEU, 0.6209, -0.0334, 0.0548, 0
197
+ A, 196, SER, 0.2122, -0.2612, 0.0076, 0
198
+ A, 197, LEU, 2.5869, 1.0625, 0.5387, 2
199
+ A, 198, TYR, 0.8495, 0.0940, 0.1027, 0
200
+ A, 199, MET, 0.9369, 0.1428, 0.1245, 0
201
+ A, 200, GLY, 0.2559, -0.2368, 0.0105, 0
202
+ A, 201, ALA, 0.8833, 0.1129, 0.1110, 0
203
+ A, 202, LEU, 0.4732, -0.1157, 0.0323, 0
204
+ A, 203, VAL, 0.4354, -0.1368, 0.0277, 0
205
+ A, 204, ARG, 4.3639, 2.0530, 0.7758, 2
206
+ A, 205, CYS, 0.6058, -0.0418, 0.0522, 0
207
+ A, 206, THR, 0.2917, -0.2169, 0.0133, 0
208
+ A, 207, THR, 0.2948, -0.2152, 0.0135, 0
209
+ A, 208, LEU, 0.1388, -0.3021, 0.0038, 0
210
+ A, 209, CYS, 0.8315, 0.0840, 0.0985, 0
211
+ A, 210, LEU, 0.3045, -0.2097, 0.0143, 0
212
+ A, 211, GLY, 0.0523, -0.3503, 0.0011, 0
213
+ A, 212, TYR, 0.1883, -0.2745, 0.0062, 0
214
+ A, 213, TYR, 0.7843, 0.0577, 0.0877, 0
215
+ A, 214, LYS, 0.0778, -0.3361, 0.0017, 0
216
+ A, 215, ASN, 0.0974, -0.3252, 0.0023, 0
217
+ A, 216, ILE, 0.0114, -0.3731, 0.0004, 0
218
+ A, 217, HIS, 0.1392, -0.3019, 0.0038, 0
219
+ A, 218, ASP, 0.0322, -0.3615, 0.0007, 0
220
+ A, 219, ILE, 0.0634, -0.3441, 0.0013, 0
221
+ A, 220, ILE, 0.0906, -0.3290, 0.0020, 0
222
+ A, 221, PRO, 0.0659, -0.3427, 0.0014, 0
223
+ A, 222, ASP, 0.0195, -0.3686, 0.0005, 0
224
+ A, 223, ARG, 0.0379, -0.3583, 0.0008, 0
225
+ A, 224, SER, 0.0858, -0.3317, 0.0019, 0
226
+ A, 225, GLY, 0.0194, -0.3686, 0.0005, 0
227
+ A, 226, PRO, 0.0110, -0.3733, 0.0004, 0
228
+ A, 227, GLU, 0.0070, -0.3755, 0.0003, 0
229
+ A, 228, LEU, 0.1949, -0.2708, 0.0066, 0
230
+ A, 229, GLY, 0.1026, -0.3223, 0.0024, 0
231
+ A, 230, GLY, 0.1031, -0.3220, 0.0024, 0
232
+ A, 231, ASP, 0.0870, -0.3310, 0.0019, 0
233
+ A, 232, ALA, 0.1034, -0.3218, 0.0025, 0
234
+ A, 233, THR, 0.0888, -0.3300, 0.0020, 0
235
+ A, 234, ILE, 0.4651, -0.1202, 0.0313, 0
236
+ A, 235, ARG, 0.1323, -0.3057, 0.0035, 0
237
+ A, 236, LYS, 0.2400, -0.2457, 0.0094, 0
238
+ A, 237, MET, 0.0084, -0.3748, 0.0003, 0
239
+ A, 238, LEU, 0.7065, 0.0143, 0.0710, 3
240
+ A, 239, SER, 0.1751, -0.2819, 0.0055, 0
241
+ A, 240, PHE, 0.4383, -0.1352, 0.0280, 0
242
+ A, 241, TRP, 1.5366, 0.4771, 0.2929, 3
243
+ A, 242, TRP, 1.1509, 0.2621, 0.1824, 3
244
+ A, 243, PRO, 0.5486, -0.0737, 0.0431, 0
245
+ A, 244, LEU, 0.7262, 0.0253, 0.0752, 0
246
+ A, 245, ALA, 0.8489, 0.0937, 0.1026, 3
247
+ A, 246, LEU, 0.6563, -0.0136, 0.0612, 3
248
+ A, 247, ILE, 0.8052, 0.0694, 0.0924, 7
249
+ A, 248, LEU, 0.4619, -0.1220, 0.0309, 0
250
+ A, 249, ALA, 0.7019, 0.0118, 0.0700, 3
251
+ A, 250, THR, 0.2158, -0.2592, 0.0078, 0
252
+ A, 251, GLN, 0.7632, 0.0460, 0.0830, 1
253
+ A, 252, ARG, 3.0751, 1.3346, 0.6227, 1
254
+ A, 253, ILE, 0.9829, 0.1684, 0.1364, 4
255
+ A, 254, SER, 1.0233, 0.1909, 0.1472, 1
256
+ A, 255, ARG, 5.7389, 2.8194, 0.8678, 1
257
+ A, 256, PRO, 0.6812, 0.0002, 0.0660, 4
258
+ A, 257, ILE, 0.4750, -0.1147, 0.0325, 4
259
+ A, 258, VAL, 0.0192, -0.3688, 0.0005, 0
260
+ A, 259, ASN, 0.4813, -0.1112, 0.0334, 0
261
+ A, 260, LEU, 0.5139, -0.0930, 0.0379, 4
262
+ A, 261, PHE, 0.6746, -0.0034, 0.0647, 0
263
+ A, 262, VAL, 0.1212, -0.3119, 0.0031, 0
264
+ A, 263, SER, 0.0325, -0.3614, 0.0007, 0
265
+ A, 264, ARG, 0.2811, -0.2228, 0.0124, 0
266
+ A, 265, ASP, 0.2349, -0.2485, 0.0091, 0
267
+ A, 266, LEU, 0.3069, -0.2084, 0.0146, 8
268
+ A, 267, GLY, 0.0197, -0.3685, 0.0005, 0
269
+ A, 268, GLY, 0.0204, -0.3681, 0.0005, 0
270
+ A, 269, SER, 0.0353, -0.3598, 0.0007, 0
271
+ A, 270, SER, 0.0716, -0.3396, 0.0015, 0
272
+ A, 271, ALA, 0.2312, -0.2506, 0.0088, 8
273
+ A, 272, ALA, 0.0466, -0.3535, 0.0009, 0
274
+ A, 273, THR, 0.0652, -0.3431, 0.0014, 0
275
+ A, 274, GLU, 0.2505, -0.2398, 0.0101, 8
276
+ A, 275, ALA, 0.2213, -0.2561, 0.0082, 8
277
+ A, 276, VAL, 0.0625, -0.3446, 0.0013, 0
278
+ A, 277, ALA, 0.1825, -0.2778, 0.0059, 0
279
+ A, 278, ILE, 0.2344, -0.2488, 0.0090, 8
280
+ A, 279, LEU, 0.7048, 0.0134, 0.0706, 0
281
+ A, 280, THR, 1.1341, 0.2527, 0.1777, 0
282
+ A, 281, ALA, 0.3214, -0.2003, 0.0158, 0
283
+ A, 282, THR, 0.0392, -0.3576, 0.0008, 0
284
+ A, 283, TYR, 3.3453, 1.4852, 0.6622, 1
285
+ A, 284, PRO, 1.1255, 0.2479, 0.1753, 0
286
+ A, 285, VAL, 0.2702, -0.2289, 0.0116, 0
287
+ A, 286, GLY, 0.4123, -0.1496, 0.0249, 0
288
+ A, 287, HIS, 5.2898, 2.5691, 0.8431, 1
289
+ A, 288, MET, 1.1635, 0.2691, 0.1860, 9
290
+ A, 289, PRO, 0.7862, 0.0588, 0.0881, 0
291
+ A, 290, TYR, 4.6812, 2.2299, 0.8013, 1
292
+ A, 291, GLY, 1.1053, 0.2367, 0.1697, 0
293
+ A, 292, TRP, 1.9985, 0.7345, 0.4131, 5
294
+ A, 293, LEU, 0.0293, -0.3631, 0.0006, 0
295
+ A, 294, THR, 2.1155, 0.7997, 0.4399, 1
296
+ A, 295, GLU, 0.8466, 0.0924, 0.1021, 0
297
+ A, 296, ILE, 0.0000, -0.3795, 0.0002, 0
298
+ A, 297, ARG, 1.6487, 0.5395, 0.3236, 7
299
+ A, 298, ALA, 0.4882, -0.1073, 0.0343, 0
300
+ A, 299, VAL, 0.0696, -0.3407, 0.0015, 0
301
+ A, 300, TYR, 0.6941, 0.0074, 0.0685, 0
302
+ A, 301, PRO, 0.1945, -0.2711, 0.0065, 0
303
+ A, 302, ALA, 0.7104, 0.0165, 0.0718, 0
304
+ A, 303, PHE, 0.5955, -0.0475, 0.0506, 0
305
+ A, 304, ASP, 0.3412, -0.1893, 0.0177, 10
306
+ A, 305, LYS, 0.2050, -0.2652, 0.0072, 0
307
+ A, 306, ASN, 0.2596, -0.2348, 0.0108, 10
308
+ A, 307, ASN, 0.0778, -0.3361, 0.0017, 0
309
+ A, 308, PRO, 0.0180, -0.3694, 0.0005, 0
310
+ A, 309, SER, 0.0349, -0.3600, 0.0007, 0
311
+ A, 310, ASN, 0.2960, -0.2145, 0.0136, 0
312
+ A, 311, LYS, 0.0260, -0.3650, 0.0006, 0
313
+ A, 312, LEU, 0.0241, -0.3660, 0.0005, 0
314
+ A, 313, VAL, 0.4134, -0.1490, 0.0251, 0
315
+ A, 314, SER, 0.1111, -0.3175, 0.0027, 0
316
+ A, 315, THR, 0.0481, -0.3526, 0.0010, 0
317
+ A, 316, SER, 0.1139, -0.3160, 0.0028, 0
318
+ A, 317, ASN, 0.5162, -0.0917, 0.0382, 0
319
+ A, 318, THR, 0.1798, -0.2793, 0.0057, 0
320
+ A, 319, VAL, 0.2092, -0.2628, 0.0074, 0
321
+ A, 320, THR, 0.1430, -0.2998, 0.0040, 0
322
+ A, 321, ALA, 0.2369, -0.2474, 0.0092, 6
323
+ A, 322, ALA, 0.1305, -0.3067, 0.0035, 0
324
+ A, 323, HIS, 0.3025, -0.2108, 0.0142, 0
325
+ A, 324, ILE, 0.0786, -0.3357, 0.0017, 0
326
+ A, 325, LYS, 1.1907, 0.2842, 0.1936, 6
327
+ A, 326, LYS, 0.4801, -0.1118, 0.0332, 0
328
+ A, 327, PHE, 1.4986, 0.4558, 0.2823, 0
329
+ A, 328, THR, 0.6363, -0.0248, 0.0576, 0
330
+ A, 329, PHE, 1.0122, 0.1848, 0.1442, 0
331
+ A, 330, VAL, 0.7956, 0.0640, 0.0902, 5
332
+ A, 331, CYS, 1.3785, 0.3889, 0.2475, 5
333
+ A, 332, MET, 0.7994, 0.0661, 0.0910, 0
334
+ A, 333, ALA, 0.2032, -0.2662, 0.0070, 0
335
+ A, 334, LEU, 1.7388, 0.5898, 0.3479, 5
336
+ A, 335, SER, 0.2422, -0.2444, 0.0096, 0
337
+ A, 336, LEU, 0.5545, -0.0704, 0.0440, 0
338
+ A, 337, THR, 0.0846, -0.3323, 0.0019, 0
339
+ A, 338, LEU, 0.9081, 0.1267, 0.1172, 0
340
+ A, 339, CYS, 0.0029, -0.3778, 0.0003, 0
341
+ A, 340, PHE, 1.1465, 0.2596, 0.1812, 0
342
+ A, 341, VAL, 0.1670, -0.2864, 0.0051, 0
343
+ A, 342, MET, 0.7901, 0.0610, 0.0889, 9
344
+ A, 343, PHE, 0.0535, -0.3497, 0.0011, 0
345
+ A, 344, TRP, 0.8481, 0.0932, 0.1024, 0
346
+ A, 345, THR, 0.0905, -0.3290, 0.0020, 0
347
+ A, 346, PRO, 0.0306, -0.3624, 0.0007, 0
348
+ A, 347, ASN, 0.1374, -0.3029, 0.0038, 0
349
+ A, 348, VAL, 0.0955, -0.3263, 0.0022, 0
350
+ A, 349, SER, 0.0031, -0.3777, 0.0003, 0
351
+ A, 350, GLU, 0.1541, -0.2935, 0.0045, 0
352
+ A, 351, LYS, 0.0704, -0.3402, 0.0015, 0
353
+ A, 352, ILE, 0.3045, -0.2097, 0.0143, 9
354
+ A, 353, LEU, 0.0002, -0.3794, 0.0002, 0
355
+ A, 354, ILE, 0.1737, -0.2826, 0.0054, 0
356
+ A, 355, ASP, 0.1415, -0.3006, 0.0039, 0
357
+ A, 356, ILE, 0.5662, -0.0639, 0.0458, 9
358
+ A, 357, ILE, 0.0901, -0.3293, 0.0020, 0
359
+ A, 358, GLY, 0.3787, -0.1684, 0.0213, 0
360
+ A, 359, VAL, 0.5968, -0.0468, 0.0508, 0
361
+ A, 360, ASP, 0.7097, 0.0161, 0.0716, 0
362
+ A, 361, PHE, 0.3054, -0.2092, 0.0144, 0
363
+ A, 362, ALA, 0.0660, -0.3427, 0.0014, 0
364
+ A, 363, PHE, 0.6899, 0.0051, 0.0677, 0
365
+ A, 364, ALA, 0.0041, -0.3772, 0.0003, 0
366
+ A, 365, GLU, 0.0859, -0.3316, 0.0019, 0
367
+ A, 366, LEU, 0.1777, -0.2804, 0.0056, 8
368
+ A, 367, CYS, 0.0200, -0.3683, 0.0005, 0
369
+ A, 368, VAL, 0.0750, -0.3376, 0.0016, 0
370
+ A, 369, VAL, 0.1920, -0.2724, 0.0064, 0
371
+ A, 370, PRO, 0.0340, -0.3605, 0.0007, 8
372
+ A, 371, LEU, 0.0000, -0.3795, 0.0002, 0
373
+ A, 372, ARG, 0.1898, -0.2736, 0.0063, 0
374
+ A, 373, ILE, 0.7418, 0.0340, 0.0784, 0
375
+ A, 374, PHE, 1.8942, 0.6764, 0.3876, 1
376
+ A, 375, SER, 0.1313, -0.3063, 0.0035, 0
377
+ A, 376, PHE, 1.6103, 0.5181, 0.3131, 0
378
+ A, 377, PHE, 3.0442, 1.3174, 0.6180, 0
379
+ A, 378, PRO, 0.0000, -0.3795, 0.0002, 0
380
+ A, 379, VAL, 0.6687, -0.0067, 0.0635, 0
381
+ A, 380, PRO, 0.2494, -0.2404, 0.0101, 0
382
+ A, 381, VAL, 1.4656, 0.4374, 0.2728, 0
383
+ A, 382, THR, 0.6428, -0.0212, 0.0587, 0
384
+ A, 383, VAL, 0.8869, 0.1149, 0.1119, 0
385
+ A, 384, ARG, 1.4831, 0.4472, 0.2778, 1
386
+ A, 385, ALA, 0.0802, -0.3348, 0.0017, 0
387
+ A, 386, HIS, 1.1960, 0.2872, 0.1951, 6
388
+ A, 387, LEU, 1.0630, 0.2130, 0.1580, 6
389
+ A, 388, THR, 0.5760, -0.0584, 0.0474, 7
390
+ A, 389, GLY, 0.0068, -0.3757, 0.0003, 0
391
+ A, 390, TRP, 0.9993, 0.1776, 0.1407, 6
392
+ A, 391, LEU, 0.0024, -0.3781, 0.0003, 0
393
+ A, 392, MET, 0.8513, 0.0951, 0.1032, 7
394
+ A, 393, THR, 0.1881, -0.2746, 0.0062, 0
395
+ A, 394, LEU, 0.1446, -0.2989, 0.0041, 0
396
+ A, 395, LYS, 0.0335, -0.3608, 0.0007, 0
397
+ A, 396, LYS, 0.1945, -0.2711, 0.0065, 0
398
+ A, 397, THR, 0.6752, -0.0031, 0.0648, 7
399
+ A, 398, PHE, 0.6575, -0.0130, 0.0614, 0
400
+ A, 399, VAL, 0.3578, -0.1800, 0.0192, 0
401
+ A, 400, LEU, 0.4926, -0.1049, 0.0349, 7
402
+ A, 401, ALA, 0.4545, -0.1261, 0.0300, 0
403
+ A, 402, PRO, 0.2094, -0.2627, 0.0074, 0
404
+ A, 403, SER, 0.0970, -0.3254, 0.0022, 7
405
+ A, 404, SER, 0.1436, -0.2994, 0.0040, 0
406
+ A, 405, VAL, 0.2027, -0.2665, 0.0070, 0
407
+ A, 406, LEU, 0.1516, -0.2949, 0.0044, 0
408
+ A, 407, ARG, 3.1256, 1.3627, 0.6303, 1
409
+ A, 408, ILE, 0.1840, -0.2769, 0.0060, 0
410
+ A, 409, ILE, 0.1462, -0.2980, 0.0042, 0
411
+ A, 410, VAL, 0.2361, -0.2478, 0.0091, 0
412
+ A, 411, LEU, 0.0365, -0.3591, 0.0008, 0
413
+ A, 412, ILE, 0.4329, -0.1382, 0.0274, 0
414
+ A, 413, ALA, 0.1491, -0.2964, 0.0043, 0
415
+ A, 414, SER, 0.3729, -0.1716, 0.0207, 0
416
+ A, 415, LEU, 0.2379, -0.2469, 0.0093, 0
417
+ A, 416, VAL, 0.3824, -0.1663, 0.0217, 0
418
+ A, 417, VAL, 0.1582, -0.2913, 0.0047, 0
419
+ A, 418, LEU, 0.6008, -0.0446, 0.0514, 0
420
+ A, 419, PRO, 0.2221, -0.2557, 0.0082, 0
421
+ A, 420, TYR, 0.1570, -0.2919, 0.0046, 0
422
+ A, 421, LEU, 0.1388, -0.3021, 0.0038, 0
423
+ A, 422, GLY, 0.0173, -0.3698, 0.0005, 0
424
+ A, 423, VAL, 0.3769, -0.1694, 0.0211, 0
425
+ A, 424, HIS, 0.3062, -0.2088, 0.0145, 8
426
+ A, 425, GLY, 0.2768, -0.2252, 0.0121, 8
427
+ A, 426, ALA, 0.2311, -0.2506, 0.0088, 8
428
+ A, 427, THR, 0.6206, -0.0336, 0.0548, 8
429
+ A, 428, LEU, 0.1787, -0.2799, 0.0057, 0
430
+ A, 429, GLY, 0.0192, -0.3688, 0.0005, 0
431
+ A, 430, VAL, 0.2035, -0.2660, 0.0071, 0
432
+ A, 431, GLY, 0.7333, 0.0293, 0.0766, 0
433
+ A, 432, SER, 0.4577, -0.1243, 0.0304, 0
434
+ A, 433, LEU, 2.9263, 1.2517, 0.5991, 1
435
+ A, 434, LEU, 0.9910, 0.1729, 0.1385, 0
436
+ A, 435, ALA, 0.5551, -0.0700, 0.0441, 0
437
+ A, 436, GLY, 0.0589, -0.3466, 0.0012, 0
438
+ A, 437, PHE, 4.5338, 2.1477, 0.7900, 1
439
+ A, 438, VAL, 0.3783, -0.1686, 0.0213, 0
440
+ A, 439, GLY, 0.1165, -0.3145, 0.0029, 0
441
+ A, 440, GLU, 0.2716, -0.2281, 0.0117, 7
442
+ A, 441, SER, 0.0889, -0.3299, 0.0020, 0
443
+ A, 442, THR, 0.1301, -0.3069, 0.0035, 0
444
+ A, 443, MET, 0.2829, -0.2218, 0.0126, 0
445
+ A, 444, VAL, 0.1130, -0.3165, 0.0028, 0
446
+ A, 445, ALA, 0.4949, -0.1036, 0.0352, 0
447
+ A, 446, ILE, 0.3603, -0.1786, 0.0194, 0
448
+ A, 447, ALA, 0.2673, -0.2305, 0.0114, 0
449
+ A, 448, ALA, 0.7708, 0.0502, 0.0847, 6
450
+ A, 449, CYS, 0.5394, -0.0788, 0.0417, 0
451
+ A, 450, TYR, 0.6066, -0.0414, 0.0524, 0
452
+ A, 451, VAL, 0.2743, -0.2266, 0.0119, 0
453
+ A, 452, TYR, 0.6948, 0.0078, 0.0686, 6
454
+ A, 453, ARG, 0.2585, -0.2354, 0.0107, 0
455
+ A, 454, LYS, 0.2675, -0.2303, 0.0114, 0
456
+ A, 455, GLN, 0.2752, -0.2261, 0.0120, 0
457
+ A, 456, LYS, 0.0869, -0.3310, 0.0019, 0
458
+ A, 457, LYS, 0.1023, -0.3224, 0.0024, 0
459
+ A, 458, LYS, 0.0594, -0.3463, 0.0012, 0
460
+ A, 459, MET, 0.0878, -0.3305, 0.0020, 0
461
+ A, 460, GLU, 0.0367, -0.3590, 0.0008, 0
462
+ A, 461, ASN, 0.0082, -0.3749, 0.0003, 0
463
+ A, 462, GLU, 0.0086, -0.3747, 0.0003, 0
464
+ A, 463, SER, 0.0065, -0.3758, 0.0003, 0
465
+ A, 464, ALA, 0.0027, -0.3780, 0.0003, 0
466
+ A, 465, THR, 0.0037, -0.3774, 0.0003, 0
467
+ A, 466, GLU, 0.0030, -0.3778, 0.0003, 0
468
+ A, 467, GLY, 0.0025, -0.3780, 0.0003, 0
469
+ A, 468, GLU, 0.0069, -0.3756, 0.0003, 0
470
+ A, 469, ASP, 0.0072, -0.3754, 0.0003, 0
471
+ A, 470, SER, 0.0032, -0.3777, 0.0003, 0
472
+ A, 471, ALA, 0.0125, -0.3725, 0.0004, 0
473
+ A, 472, MET, 0.0577, -0.3473, 0.0012, 0
474
+ A, 473, THR, 0.0194, -0.3686, 0.0005, 0
475
+ A, 474, ASP, 0.0120, -0.3728, 0.0004, 0
476
+ A, 475, MET, 0.0523, -0.3503, 0.0011, 0
477
+ A, 476, PRO, 0.0103, -0.3737, 0.0004, 0
478
+ A, 477, PRO, 0.0063, -0.3759, 0.0003, 0
479
+ A, 478, THR, 0.0125, -0.3725, 0.0004, 0
480
+ A, 479, GLU, 0.0033, -0.3776, 0.0003, 0
481
+ A, 480, GLU, 0.0016, -0.3786, 0.0003, 0
482
+ A, 481, VAL, 0.0061, -0.3761, 0.0003, 0
483
+ A, 482, THR, 0.0093, -0.3743, 0.0003, 0
484
+ A, 483, ASP, 0.0131, -0.3721, 0.0004, 0
485
+ A, 484, ILE, 0.0126, -0.3724, 0.0004, 0
486
+ A, 485, VAL, 0.0323, -0.3615, 0.0007, 0
487
+ A, 486, GLU, 0.0079, -0.3750, 0.0003, 0
488
+ A, 487, MET, 0.0585, -0.3468, 0.0012, 0
489
+ A, 488, ARG, 0.0418, -0.3562, 0.0008, 0
490
+ A, 489, GLU, 0.0278, -0.3640, 0.0006, 0
491
+ A, 490, GLU, 0.0067, -0.3757, 0.0003, 0
492
+ A, 491, ASN, 0.0033, -0.3776, 0.0003, 0
493
+ A, 492, GLU, 0.0171, -0.3699, 0.0004, 0
binding_pocket_predictions/predict_ankh/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: f99ac23
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 65
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_ankh/run.log ADDED
@@ -0,0 +1,45 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [ankh.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_ankh
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [ankh.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [ankh.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [ankh.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/ankh.pdb]
12
+ [INFO] PdbUtils - loading file [../proteins/ankh.pdb]
13
+ [INFO] Struct - groups in chain A: 492
14
+ [INFO] Struct - groups in chain A: 492
15
+ [INFO] Struct - 492 groups in chain A
16
+ [INFO] Protein - structure atoms: 3816
17
+ [INFO] Protein - protein atoms: 3754
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 8101
21
+ [INFO] Protein - exposed protein atoms: 2480 of 3754
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [167] elements
24
+ [INFO] SLinkClusterer - clusters: [id:4( 1 ), id:13( 2 ), id:44( 1 ), id:48( 25 ), id:50( 1 ), id:53( 13 ), id:67( 39 ), id:74( 1 ), id:81( 1 ), id:87( 1 ), id:90( 1 ), id:129( 8 ), id:133( 4 ), id:134( 1 ), id:136( 1 ), id:137( 2 ), id:145( 3 ), id:151( 4 ), id:154( 3 ), id:162( 44 ), id:166( 11 )]
25
+ [INFO] SLinkClusterer - clusters together: 167 / 167
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 8101
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 167
29
+ [INFO] PocketPredictor - CLUSTERS: 21
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 10
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 41 points: 44 score: 16.1
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 47 points: 39 score: 15.5
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 32 points: 25 score: 8.4
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 24 points: 13 score: 7.0
35
+ [INFO] PocketPredictor - pocket 5 - surf_atoms: 20 points: 8 score: 4.1
36
+ [INFO] PocketPredictor - pocket 6 - surf_atoms: 25 points: 11 score: 3.7
37
+ [INFO] PocketPredictor - pocket 7 - surf_atoms: 19 points: 4 score: 2.6
38
+ [INFO] PocketPredictor - pocket 8 - surf_atoms: 17 points: 3 score: 1.4
39
+ [INFO] PocketPredictor - pocket 9 - surf_atoms: 9 points: 4 score: 1.3
40
+ [INFO] PocketPredictor - pocket10 - surf_atoms: 8 points: 3 score: 1.0
41
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/ankh.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_ankh/visualizations/data/ankh.pdb]
42
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 10.626 seconds
43
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_ankh]
44
+ [INFO] Console -
45
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 12.089 seconds.
binding_pocket_predictions/predict_ankh/visualizations/ankh.pdb.pml ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/ankh.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/ankh.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [1961,3179,3386,3388,2228,3387,3359,3360,2224,2225,2226,2227,1998,2001,2191,2193,2222,2195,2255,2916,1976,1959,1972,1973,1967,468,469,220,252,253,228,1970,1990,1963,1965,1960,2999,2288,2285,2287,200]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.278,0.298,0.702]
62
+ select surf_pocket2, protein and id [1147,521,1144,221,1146,1590,1591,1594,219,1311,1312,1319,1340,1341,523,466,460,498,1079,1115,1538,438,274,499,500,1114,1081,551,1196,191,1268,1290,192,1288,1286,1289,215,1976,468,469,218,220,250,252,1270,1271,173]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.533,0.361,0.902]
65
+ select surf_pocket3, protein and id [485,478,487,489,491,1918,1919,1920,506,508,1885,1886,721,722,724,725,746,770,741,742,767,769,743,744,1948,480,1921,1896,1900,1855,1922,1927]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.565,0.278,0.702]
68
+ select surf_pocket4, protein and id [2038,911,877,920,921,480,1982,1984,2014,452,2005,476,478,489,490,491,803,841,842,876,878,770,766,768]
69
+ set surface_color, pcol4, surf_pocket4
70
+ set_color pcol5 = [0.902,0.361,0.878]
71
+ select surf_pocket5, protein and id [151,2273,158,2577,2598,2567,2569,2570,2572,2573,156,153,157,183,119,208,175,2267,2269,176]
72
+ set surface_color, pcol5, surf_pocket5
73
+ set_color pcol6 = [0.702,0.278,0.533]
74
+ select surf_pocket6, protein and id [3037,3039,3040,3041,2524,2525,2526,2493,3046,3492,3493,3494,3496,3042,3044,3043,3047,3457,3458,3022,3459,3488,3014,2523,3011]
75
+ set surface_color, pcol6, surf_pocket6
76
+ set_color pcol7 = [0.902,0.361,0.490]
77
+ select surf_pocket7, protein and id [1935,1964,1965,2999,3407,2995,2312,2316,3028,3029,2994,3100,1936,3125,3128,3126,3147,3102,3062]
78
+ set surface_color, pcol7, surf_pocket7
79
+ set_color pcol8 = [0.702,0.329,0.278]
80
+ select surf_pocket8, protein and id [3323,3312,3300,3302,3309,2879,3315,2140,2161,2850,2853,2089,2114,2115,2136,2090,3301]
81
+ set surface_color, pcol8, surf_pocket8
82
+ set_color pcol9 = [0.902,0.620,0.361]
83
+ select surf_pocket9, protein and id [2235,2777,2743,2659,2745,2658,237,239,2744]
84
+ set surface_color, pcol9, surf_pocket9
85
+ set_color pcol10 = [0.702,0.631,0.278]
86
+ select surf_pocket10, protein and id [2371,3040,2525,2526,2493,2370,3044,2387]
87
+ set surface_color, pcol10, surf_pocket10
88
+
89
+
90
+ deselect
91
+
92
+ orient
93
+
binding_pocket_predictions/predict_ankh/visualizations/data/ankh.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_ankh/visualizations/data/ankh.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:f1bb3f5067c2916ddd51641ee77a4dbbbdc87b1e914b92a320a850e0aa99a8a1
3
+ size 107539
binding_pocket_predictions/predict_apol1/apol1.pdb_predictions.csv ADDED
@@ -0,0 +1,5 @@
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 43.07, 0.969, 241, 123, -11.7554, 3.4314, -4.6628, A_10 A_12 A_123 A_126 A_129 A_13 A_132 A_133 A_136 A_137 A_139 A_140 A_144 A_147 A_16 A_17 A_19 A_20 A_21 A_261 A_262 A_265 A_266 A_269 A_272 A_342 A_343 A_344 A_345 A_347 A_348 A_351 A_381 A_385 A_392 A_5 A_8 A_81 A_82 A_85 A_86 A_9 A_90, 30 51 60 64 65 69 71 81 85 86 87 88 90 91 92 117 118 120 121 122 123 124 126 127 128 141 145 147 149 150 151 152 158 159 160 602 604 606 607 611 613 637 645 675 676 677 936 937 938 963 987 1016 1019 1020 1021 1025 1046 1047 1048 1049 1050 1052 1053 1055 1056 1084 1088 1092 1094 1095 1096 1098 1133 1161 2012 2013 2014 2015 2022 2024 2042 2044 2045 2046 2047 2048 2049 2055 2074 2075 2076 2094 2095 2628 2629 2630 2631 2632 2643 2646 2647 2650 2651 2652 2653 2659 2660 2672 2673 2675 2676 2683 2702 2704 2705 2706 2707 2708 2947 2982 2983 2984 3044
3
+ pocket2 , 2, 3.54, 0.131, 68, 36, -15.0834, -7.3377, 16.5870, A_154 A_157 A_158 A_161 A_165 A_236 A_239 A_240 A_243 A_349 A_352 A_353 A_356 A_359 A_367 A_371, 1215 1219 1242 1245 1255 1257 1279 1280 1281 1305 1810 1811 1812 1814 1831 1833 1838 1839 1841 1867 1868 2690 2716 2718 2725 2750 2751 2752 2779 2835 2836 2837 2838 2867 2868 2869
4
+ pocket3 , 3, 1.74, 0.031, 30, 20, -14.7991, 13.4395, -11.8368, A_129 A_133 A_134 A_136 A_137 A_20 A_21 A_24 A_28 A_392, 144 145 146 154 157 158 160 173 207 993 994 1023 1024 1025 1034 1047 1056 1059 1062 3045
5
+ pocket4 , 4, 1.31, 0.014, 15, 11, -3.1704, 8.4002, -7.7317, A_116 A_119 A_123 A_15 A_16 A_19 A_85 A_88 A_89, 110 114 121 137 140 638 658 669 880 901 938
binding_pocket_predictions/predict_apol1/apol1.pdb_residues.csv ADDED
@@ -0,0 +1,399 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.1764, -0.2811, 0.0056, 0
3
+ A, 2, GLU, 0.8657, 0.1031, 0.1067, 0
4
+ A, 3, GLY, 0.7476, 0.0372, 0.0796, 0
5
+ A, 4, ALA, 0.3337, -0.1934, 0.0170, 0
6
+ A, 5, ALA, 0.3225, -0.1997, 0.0159, 1
7
+ A, 6, LEU, 0.8802, 0.1112, 0.1103, 0
8
+ A, 7, LEU, 0.0969, -0.3254, 0.0022, 0
9
+ A, 8, ARG, 0.2723, -0.2277, 0.0117, 1
10
+ A, 9, VAL, 2.6595, 1.1029, 0.5523, 1
11
+ A, 10, SER, 0.3997, -0.1567, 0.0235, 1
12
+ A, 11, VAL, 0.2785, -0.2242, 0.0122, 0
13
+ A, 12, LEU, 3.3314, 1.4774, 0.6602, 1
14
+ A, 13, CYS, 6.8911, 3.4617, 0.9141, 1
15
+ A, 14, ILE, 1.2665, 0.3265, 0.2153, 0
16
+ A, 15, TRP, 0.6155, -0.0364, 0.0539, 4
17
+ A, 16, MET, 6.2016, 3.0773, 0.8889, 1
18
+ A, 17, SER, 6.3457, 3.1577, 0.8948, 1
19
+ A, 18, ALA, 0.6456, -0.0196, 0.0592, 0
20
+ A, 19, LEU, 0.8819, 0.1121, 0.1107, 1
21
+ A, 20, PHE, 4.9015, 2.3526, 0.8179, 1
22
+ A, 21, LEU, 1.8715, 0.6637, 0.3819, 1
23
+ A, 22, GLY, 0.0941, -0.3270, 0.0021, 0
24
+ A, 23, VAL, 0.9880, 0.1713, 0.1377, 0
25
+ A, 24, GLY, 0.5956, -0.0474, 0.0506, 3
26
+ A, 25, VAL, 0.2785, -0.2242, 0.0122, 0
27
+ A, 26, ARG, 0.1122, -0.3169, 0.0028, 0
28
+ A, 27, ALA, 0.6389, -0.0234, 0.0580, 0
29
+ A, 28, GLU, 0.2351, -0.2484, 0.0091, 3
30
+ A, 29, GLU, 0.0047, -0.3768, 0.0003, 0
31
+ A, 30, ALA, 0.0403, -0.3570, 0.0008, 0
32
+ A, 31, GLY, 0.0202, -0.3682, 0.0005, 0
33
+ A, 32, ALA, 0.0040, -0.3773, 0.0003, 0
34
+ A, 33, ARG, 0.0280, -0.3638, 0.0006, 0
35
+ A, 34, VAL, 0.0168, -0.3701, 0.0004, 0
36
+ A, 35, GLN, 0.0053, -0.3765, 0.0003, 0
37
+ A, 36, GLN, 0.0032, -0.3777, 0.0003, 0
38
+ A, 37, ASN, 0.0117, -0.3730, 0.0004, 0
39
+ A, 38, VAL, 0.0164, -0.3703, 0.0004, 0
40
+ A, 39, PRO, 0.0061, -0.3761, 0.0003, 0
41
+ A, 40, SER, 0.0073, -0.3754, 0.0003, 0
42
+ A, 41, GLY, 0.0052, -0.3765, 0.0003, 0
43
+ A, 42, THR, 0.0059, -0.3762, 0.0003, 0
44
+ A, 43, ASP, 0.0057, -0.3763, 0.0003, 0
45
+ A, 44, THR, 0.0050, -0.3767, 0.0003, 0
46
+ A, 45, GLY, 0.0055, -0.3764, 0.0003, 0
47
+ A, 46, ASP, 0.0058, -0.3762, 0.0003, 0
48
+ A, 47, PRO, 0.0451, -0.3544, 0.0009, 0
49
+ A, 48, GLN, 0.0457, -0.3540, 0.0009, 0
50
+ A, 49, SER, 0.0186, -0.3691, 0.0005, 0
51
+ A, 50, LYS, 0.1500, -0.2959, 0.0043, 0
52
+ A, 51, PRO, 0.0488, -0.3523, 0.0010, 0
53
+ A, 52, LEU, 0.5846, -0.0536, 0.0488, 0
54
+ A, 53, GLY, 0.0931, -0.3275, 0.0021, 0
55
+ A, 54, ASP, 0.1494, -0.2962, 0.0043, 0
56
+ A, 55, TRP, 0.7651, 0.0470, 0.0834, 0
57
+ A, 56, ALA, 0.2220, -0.2557, 0.0082, 0
58
+ A, 57, ALA, 0.1395, -0.3017, 0.0039, 0
59
+ A, 58, GLY, 0.0569, -0.3478, 0.0012, 0
60
+ A, 59, THR, 0.0502, -0.3515, 0.0010, 0
61
+ A, 60, MET, 0.1585, -0.2911, 0.0047, 0
62
+ A, 61, ASP, 0.0428, -0.3556, 0.0009, 0
63
+ A, 62, PRO, 0.0202, -0.3682, 0.0005, 0
64
+ A, 63, GLU, 0.2527, -0.2386, 0.0103, 0
65
+ A, 64, SER, 0.2212, -0.2562, 0.0081, 0
66
+ A, 65, SER, 0.0526, -0.3501, 0.0011, 0
67
+ A, 66, ILE, 0.0586, -0.3468, 0.0012, 0
68
+ A, 67, PHE, 0.2127, -0.2609, 0.0076, 0
69
+ A, 68, ILE, 0.1542, -0.2935, 0.0045, 0
70
+ A, 69, GLU, 0.1034, -0.3218, 0.0025, 0
71
+ A, 70, ASP, 0.0415, -0.3564, 0.0008, 0
72
+ A, 71, ALA, 0.0121, -0.3727, 0.0004, 0
73
+ A, 72, ILE, 0.4668, -0.1193, 0.0315, 0
74
+ A, 73, LYS, 0.0694, -0.3408, 0.0015, 0
75
+ A, 74, TYR, 0.2175, -0.2582, 0.0079, 0
76
+ A, 75, PHE, 0.0064, -0.3759, 0.0003, 0
77
+ A, 76, LYS, 0.2477, -0.2414, 0.0100, 0
78
+ A, 77, GLU, 0.0320, -0.3616, 0.0007, 0
79
+ A, 78, LYS, 0.1425, -0.3000, 0.0040, 0
80
+ A, 79, VAL, 0.1135, -0.3162, 0.0028, 0
81
+ A, 80, SER, 0.2293, -0.2516, 0.0087, 0
82
+ A, 81, THR, 1.4296, 0.4174, 0.2624, 1
83
+ A, 82, GLN, 1.3538, 0.3752, 0.2404, 1
84
+ A, 83, ASN, 0.2391, -0.2462, 0.0094, 0
85
+ A, 84, LEU, 0.0140, -0.3717, 0.0004, 0
86
+ A, 85, LEU, 2.5141, 1.0219, 0.5248, 1
87
+ A, 86, LEU, 1.4968, 0.4548, 0.2817, 1
88
+ A, 87, LEU, 0.0000, -0.3795, 0.0002, 0
89
+ A, 88, LEU, 0.4540, -0.1264, 0.0299, 4
90
+ A, 89, THR, 0.4844, -0.1095, 0.0338, 4
91
+ A, 90, ASP, 0.3396, -0.1902, 0.0175, 1
92
+ A, 91, ASN, 0.2158, -0.2592, 0.0078, 0
93
+ A, 92, GLU, 0.1901, -0.2735, 0.0063, 0
94
+ A, 93, ALA, 0.0321, -0.3616, 0.0007, 0
95
+ A, 94, TRP, 0.1140, -0.3159, 0.0028, 0
96
+ A, 95, ASN, 0.1505, -0.2956, 0.0043, 0
97
+ A, 96, GLY, 0.0567, -0.3478, 0.0012, 0
98
+ A, 97, PHE, 0.0270, -0.3644, 0.0006, 0
99
+ A, 98, VAL, 0.0827, -0.3334, 0.0018, 0
100
+ A, 99, ALA, 0.0548, -0.3489, 0.0011, 0
101
+ A, 100, ALA, 0.0507, -0.3512, 0.0010, 0
102
+ A, 101, ALA, 0.0079, -0.3751, 0.0003, 0
103
+ A, 102, GLU, 0.0217, -0.3673, 0.0005, 0
104
+ A, 103, LEU, 0.0895, -0.3296, 0.0020, 0
105
+ A, 104, PRO, 0.1606, -0.2899, 0.0048, 0
106
+ A, 105, ARG, 0.1460, -0.2981, 0.0042, 0
107
+ A, 106, ASN, 0.1038, -0.3216, 0.0025, 0
108
+ A, 107, GLU, 0.2049, -0.2652, 0.0071, 0
109
+ A, 108, ALA, 0.0873, -0.3308, 0.0019, 0
110
+ A, 109, ASP, 0.1081, -0.3192, 0.0026, 0
111
+ A, 110, GLU, 0.1724, -0.2833, 0.0054, 0
112
+ A, 111, LEU, 0.1156, -0.3150, 0.0029, 0
113
+ A, 112, ARG, 0.3344, -0.1930, 0.0170, 0
114
+ A, 113, LYS, 0.1398, -0.3015, 0.0039, 0
115
+ A, 114, ALA, 0.5314, -0.0833, 0.0405, 0
116
+ A, 115, LEU, 0.3774, -0.1691, 0.0212, 0
117
+ A, 116, ASP, 0.2379, -0.2468, 0.0093, 4
118
+ A, 117, ASN, 0.5605, -0.0671, 0.0449, 0
119
+ A, 118, LEU, 0.5070, -0.0969, 0.0369, 0
120
+ A, 119, ALA, 0.4825, -0.1105, 0.0335, 4
121
+ A, 120, ARG, 0.2982, -0.2132, 0.0138, 0
122
+ A, 121, GLN, 0.5803, -0.0560, 0.0481, 0
123
+ A, 122, MET, 0.2100, -0.2624, 0.0074, 0
124
+ A, 123, ILE, 2.0731, 0.7761, 0.4304, 1
125
+ A, 124, MET, 0.8662, 0.1033, 0.1068, 0
126
+ A, 125, LYS, 0.4788, -0.1126, 0.0331, 0
127
+ A, 126, ASP, 0.9204, 0.1336, 0.1204, 1
128
+ A, 127, LYS, 0.0374, -0.3586, 0.0008, 0
129
+ A, 128, ASN, 0.0205, -0.3680, 0.0005, 0
130
+ A, 129, TRP, 1.9135, 0.6872, 0.3923, 1
131
+ A, 130, HIS, 0.9411, 0.1451, 0.1256, 0
132
+ A, 131, ASP, 0.0219, -0.3673, 0.0005, 0
133
+ A, 132, LYS, 0.9365, 0.1426, 0.1244, 1
134
+ A, 133, GLY, 0.5385, -0.0793, 0.0416, 1
135
+ A, 134, GLN, 0.4312, -0.1391, 0.0272, 3
136
+ A, 135, GLN, 0.5587, -0.0680, 0.0446, 0
137
+ A, 136, TYR, 4.8857, 2.3438, 0.8168, 1
138
+ A, 137, ARG, 1.0123, 0.1848, 0.1442, 1
139
+ A, 138, ASN, 0.0543, -0.3492, 0.0011, 0
140
+ A, 139, TRP, 6.6604, 3.3331, 0.9067, 1
141
+ A, 140, PHE, 7.6894, 3.9066, 0.9355, 1
142
+ A, 141, LEU, 0.0233, -0.3665, 0.0005, 0
143
+ A, 142, LYS, 0.0881, -0.3303, 0.0020, 0
144
+ A, 143, GLU, 0.5642, -0.0650, 0.0455, 0
145
+ A, 144, PHE, 3.5003, 1.5716, 0.6829, 1
146
+ A, 145, PRO, 0.0689, -0.3411, 0.0014, 0
147
+ A, 146, ARG, 0.1466, -0.2978, 0.0042, 0
148
+ A, 147, LEU, 4.3270, 2.0324, 0.7726, 1
149
+ A, 148, LYS, 0.5849, -0.0535, 0.0489, 0
150
+ A, 149, SER, 0.0127, -0.3724, 0.0004, 0
151
+ A, 150, GLU, 1.4917, 0.4520, 0.2803, 0
152
+ A, 151, LEU, 0.3778, -0.1689, 0.0212, 0
153
+ A, 152, GLU, 0.0774, -0.3363, 0.0017, 0
154
+ A, 153, ASP, 0.0148, -0.3712, 0.0004, 0
155
+ A, 154, ASN, 1.3056, 0.3483, 0.2266, 2
156
+ A, 155, ILE, 0.0406, -0.3568, 0.0008, 0
157
+ A, 156, ARG, 0.0562, -0.3482, 0.0012, 0
158
+ A, 157, ARG, 0.2419, -0.2446, 0.0095, 2
159
+ A, 158, LEU, 0.4141, -0.1486, 0.0251, 2
160
+ A, 159, ARG, 0.0616, -0.3452, 0.0013, 0
161
+ A, 160, ALA, 0.0450, -0.3544, 0.0009, 0
162
+ A, 161, LEU, 0.4905, -0.1061, 0.0346, 2
163
+ A, 162, ALA, 0.0215, -0.3675, 0.0005, 0
164
+ A, 163, ASP, 0.0223, -0.3671, 0.0005, 0
165
+ A, 164, GLY, 0.0364, -0.3592, 0.0008, 0
166
+ A, 165, VAL, 0.2140, -0.2602, 0.0077, 2
167
+ A, 166, GLN, 0.0294, -0.3631, 0.0006, 0
168
+ A, 167, LYS, 0.0200, -0.3683, 0.0005, 0
169
+ A, 168, VAL, 0.0547, -0.3490, 0.0011, 0
170
+ A, 169, HIS, 0.0598, -0.3461, 0.0012, 0
171
+ A, 170, LYS, 0.0334, -0.3609, 0.0007, 0
172
+ A, 171, GLY, 0.0154, -0.3709, 0.0004, 0
173
+ A, 172, THR, 0.0338, -0.3606, 0.0007, 0
174
+ A, 173, THR, 0.0176, -0.3696, 0.0005, 0
175
+ A, 174, ILE, 0.0118, -0.3729, 0.0004, 0
176
+ A, 175, ALA, 0.0096, -0.3741, 0.0003, 0
177
+ A, 176, ASN, 0.0098, -0.3740, 0.0004, 0
178
+ A, 177, VAL, 0.0102, -0.3738, 0.0004, 0
179
+ A, 178, VAL, 0.0127, -0.3724, 0.0004, 0
180
+ A, 179, SER, 0.0123, -0.3726, 0.0004, 0
181
+ A, 180, GLY, 0.0111, -0.3733, 0.0004, 0
182
+ A, 181, SER, 0.0107, -0.3735, 0.0004, 0
183
+ A, 182, LEU, 0.0161, -0.3705, 0.0004, 0
184
+ A, 183, SER, 0.0171, -0.3699, 0.0004, 0
185
+ A, 184, ILE, 0.0317, -0.3618, 0.0007, 0
186
+ A, 185, SER, 0.0578, -0.3473, 0.0012, 0
187
+ A, 186, SER, 0.2337, -0.2492, 0.0090, 0
188
+ A, 187, GLY, 0.2024, -0.2666, 0.0070, 0
189
+ A, 188, ILE, 0.2625, -0.2331, 0.0110, 0
190
+ A, 189, LEU, 0.1858, -0.2759, 0.0061, 0
191
+ A, 190, THR, 0.1371, -0.3030, 0.0038, 0
192
+ A, 191, LEU, 0.1652, -0.2874, 0.0050, 0
193
+ A, 192, VAL, 0.1581, -0.2913, 0.0047, 0
194
+ A, 193, GLY, 0.0913, -0.3286, 0.0021, 0
195
+ A, 194, MET, 0.1464, -0.2978, 0.0042, 0
196
+ A, 195, GLY, 0.0615, -0.3452, 0.0013, 0
197
+ A, 196, LEU, 0.0529, -0.3500, 0.0011, 0
198
+ A, 197, ALA, 0.0338, -0.3606, 0.0007, 0
199
+ A, 198, PRO, 0.0352, -0.3598, 0.0007, 0
200
+ A, 199, PHE, 0.1489, -0.2965, 0.0043, 0
201
+ A, 200, THR, 0.0296, -0.3630, 0.0006, 0
202
+ A, 201, GLU, 0.0156, -0.3707, 0.0004, 0
203
+ A, 202, GLY, 0.0170, -0.3700, 0.0004, 0
204
+ A, 203, GLY, 0.0160, -0.3705, 0.0004, 0
205
+ A, 204, SER, 0.0221, -0.3671, 0.0005, 0
206
+ A, 205, LEU, 0.0417, -0.3562, 0.0008, 0
207
+ A, 206, VAL, 0.0423, -0.3559, 0.0009, 0
208
+ A, 207, LEU, 0.0478, -0.3528, 0.0010, 0
209
+ A, 208, LEU, 0.0451, -0.3543, 0.0009, 0
210
+ A, 209, GLU, 0.0101, -0.3738, 0.0004, 0
211
+ A, 210, PRO, 0.0156, -0.3708, 0.0004, 0
212
+ A, 211, GLY, 0.0201, -0.3682, 0.0005, 0
213
+ A, 212, MET, 0.0430, -0.3555, 0.0009, 0
214
+ A, 213, GLU, 0.0233, -0.3665, 0.0005, 0
215
+ A, 214, LEU, 0.0263, -0.3648, 0.0006, 0
216
+ A, 215, GLY, 0.0254, -0.3653, 0.0006, 0
217
+ A, 216, ILE, 0.0289, -0.3633, 0.0006, 0
218
+ A, 217, THR, 0.0096, -0.3741, 0.0003, 0
219
+ A, 218, ALA, 0.0064, -0.3759, 0.0003, 0
220
+ A, 219, ALA, 0.0056, -0.3764, 0.0003, 0
221
+ A, 220, LEU, 0.0122, -0.3726, 0.0004, 0
222
+ A, 221, THR, 0.0110, -0.3733, 0.0004, 0
223
+ A, 222, GLY, 0.0109, -0.3734, 0.0004, 0
224
+ A, 223, ILE, 0.0192, -0.3688, 0.0005, 0
225
+ A, 224, THR, 0.0245, -0.3658, 0.0006, 0
226
+ A, 225, SER, 0.0452, -0.3543, 0.0009, 0
227
+ A, 226, SER, 0.0514, -0.3508, 0.0010, 0
228
+ A, 227, THR, 0.0579, -0.3472, 0.0012, 0
229
+ A, 228, MET, 0.0944, -0.3268, 0.0022, 0
230
+ A, 229, ASP, 0.0976, -0.3251, 0.0023, 0
231
+ A, 230, TYR, 0.4127, -0.1494, 0.0250, 0
232
+ A, 231, GLY, 0.2604, -0.2343, 0.0108, 0
233
+ A, 232, LYS, 0.1490, -0.2964, 0.0043, 0
234
+ A, 233, LYS, 0.4563, -0.1251, 0.0302, 0
235
+ A, 234, TRP, 0.4719, -0.1164, 0.0321, 0
236
+ A, 235, TRP, 0.3912, -0.1614, 0.0226, 0
237
+ A, 236, THR, 0.2071, -0.2640, 0.0073, 2
238
+ A, 237, GLN, 0.1590, -0.2908, 0.0047, 0
239
+ A, 238, ALA, 0.1833, -0.2773, 0.0059, 0
240
+ A, 239, GLN, 0.2237, -0.2548, 0.0083, 2
241
+ A, 240, ALA, 0.4950, -0.1036, 0.0352, 2
242
+ A, 241, HIS, 0.3191, -0.2016, 0.0156, 0
243
+ A, 242, ASP, 0.1107, -0.3178, 0.0027, 0
244
+ A, 243, LEU, 1.0556, 0.2089, 0.1559, 2
245
+ A, 244, VAL, 0.4282, -0.1408, 0.0268, 0
246
+ A, 245, ILE, 0.0933, -0.3275, 0.0021, 0
247
+ A, 246, LYS, 0.1634, -0.2884, 0.0049, 0
248
+ A, 247, SER, 1.6895, 0.5623, 0.3347, 0
249
+ A, 248, LEU, 0.4172, -0.1469, 0.0255, 0
250
+ A, 249, ASP, 0.0169, -0.3700, 0.0004, 0
251
+ A, 250, LYS, 1.6496, 0.5401, 0.3238, 0
252
+ A, 251, LEU, 1.2628, 0.3244, 0.2143, 0
253
+ A, 252, LYS, 0.0737, -0.3384, 0.0016, 0
254
+ A, 253, GLU, 0.0538, -0.3495, 0.0011, 0
255
+ A, 254, VAL, 0.3927, -0.1606, 0.0228, 0
256
+ A, 255, ARG, 0.2343, -0.2489, 0.0090, 0
257
+ A, 256, GLU, 0.0303, -0.3626, 0.0006, 0
258
+ A, 257, PHE, 0.2473, -0.2416, 0.0099, 0
259
+ A, 258, LEU, 0.9335, 0.1409, 0.1237, 0
260
+ A, 259, GLY, 0.0156, -0.3708, 0.0004, 0
261
+ A, 260, GLU, 0.0695, -0.3407, 0.0015, 0
262
+ A, 261, ASN, 0.6849, 0.0023, 0.0667, 1
263
+ A, 262, ILE, 1.0687, 0.2162, 0.1596, 1
264
+ A, 263, SER, 0.1124, -0.3168, 0.0028, 0
265
+ A, 264, ASN, 0.1447, -0.2988, 0.0041, 0
266
+ A, 265, PHE, 5.1688, 2.5016, 0.8360, 1
267
+ A, 266, LEU, 0.5769, -0.0579, 0.0475, 1
268
+ A, 267, SER, 0.1301, -0.3070, 0.0035, 0
269
+ A, 268, LEU, 0.4169, -0.1471, 0.0255, 0
270
+ A, 269, ALA, 2.0501, 0.7633, 0.4252, 1
271
+ A, 270, GLY, 0.3625, -0.1774, 0.0197, 0
272
+ A, 271, ASN, 0.0334, -0.3608, 0.0007, 0
273
+ A, 272, THR, 0.6603, -0.0114, 0.0619, 1
274
+ A, 273, TYR, 0.2005, -0.2677, 0.0069, 0
275
+ A, 274, GLN, 0.0967, -0.3255, 0.0022, 0
276
+ A, 275, LEU, 0.1677, -0.2860, 0.0051, 0
277
+ A, 276, THR, 0.0412, -0.3565, 0.0008, 0
278
+ A, 277, ARG, 0.1315, -0.3062, 0.0035, 0
279
+ A, 278, GLY, 0.0672, -0.3420, 0.0014, 0
280
+ A, 279, ILE, 0.1302, -0.3069, 0.0035, 0
281
+ A, 280, GLY, 0.0142, -0.3715, 0.0004, 0
282
+ A, 281, LYS, 0.0812, -0.3342, 0.0018, 0
283
+ A, 282, ASP, 0.1250, -0.3098, 0.0033, 0
284
+ A, 283, ILE, 0.0244, -0.3659, 0.0006, 0
285
+ A, 284, ARG, 0.0529, -0.3500, 0.0011, 0
286
+ A, 285, ALA, 0.0423, -0.3559, 0.0009, 0
287
+ A, 286, LEU, 0.1045, -0.3212, 0.0025, 0
288
+ A, 287, ARG, 0.3164, -0.2031, 0.0154, 0
289
+ A, 288, ARG, 0.0786, -0.3357, 0.0017, 0
290
+ A, 289, ALA, 0.0292, -0.3632, 0.0006, 0
291
+ A, 290, ARG, 0.2010, -0.2674, 0.0069, 0
292
+ A, 291, ALA, 0.1732, -0.2829, 0.0054, 0
293
+ A, 292, ASN, 0.0208, -0.3679, 0.0005, 0
294
+ A, 293, LEU, 0.0353, -0.3598, 0.0007, 0
295
+ A, 294, GLN, 0.1647, -0.2877, 0.0050, 0
296
+ A, 295, SER, 0.0071, -0.3755, 0.0003, 0
297
+ A, 296, VAL, 0.0255, -0.3653, 0.0006, 0
298
+ A, 297, PRO, 0.0149, -0.3711, 0.0004, 0
299
+ A, 298, HIS, 0.0170, -0.3700, 0.0004, 0
300
+ A, 299, ALA, 0.0122, -0.3727, 0.0004, 0
301
+ A, 300, SER, 0.0122, -0.3726, 0.0004, 0
302
+ A, 301, ALA, 0.0155, -0.3708, 0.0004, 0
303
+ A, 302, SER, 0.0140, -0.3716, 0.0004, 0
304
+ A, 303, ARG, 0.0294, -0.3631, 0.0006, 0
305
+ A, 304, PRO, 0.0255, -0.3652, 0.0006, 0
306
+ A, 305, ARG, 0.0211, -0.3677, 0.0005, 0
307
+ A, 306, VAL, 0.0195, -0.3686, 0.0005, 0
308
+ A, 307, THR, 0.0039, -0.3773, 0.0003, 0
309
+ A, 308, GLU, 0.0023, -0.3782, 0.0003, 0
310
+ A, 309, PRO, 0.0037, -0.3774, 0.0003, 0
311
+ A, 310, ILE, 0.0089, -0.3745, 0.0003, 0
312
+ A, 311, SER, 0.0071, -0.3755, 0.0003, 0
313
+ A, 312, ALA, 0.0068, -0.3757, 0.0003, 0
314
+ A, 313, GLU, 0.0040, -0.3773, 0.0003, 0
315
+ A, 314, SER, 0.0027, -0.3780, 0.0003, 0
316
+ A, 315, GLY, 0.0023, -0.3782, 0.0003, 0
317
+ A, 316, GLU, 0.0033, -0.3776, 0.0003, 0
318
+ A, 317, GLN, 0.0055, -0.3764, 0.0003, 0
319
+ A, 318, VAL, 0.0053, -0.3765, 0.0003, 0
320
+ A, 319, GLU, 0.0105, -0.3736, 0.0004, 0
321
+ A, 320, ARG, 0.0140, -0.3716, 0.0004, 0
322
+ A, 321, VAL, 0.0128, -0.3723, 0.0004, 0
323
+ A, 322, ASN, 0.0073, -0.3754, 0.0003, 0
324
+ A, 323, GLU, 0.0052, -0.3765, 0.0003, 0
325
+ A, 324, PRO, 0.0050, -0.3767, 0.0003, 0
326
+ A, 325, SER, 0.0073, -0.3754, 0.0003, 0
327
+ A, 326, ILE, 0.0175, -0.3697, 0.0005, 0
328
+ A, 327, LEU, 0.0124, -0.3726, 0.0004, 0
329
+ A, 328, GLU, 0.0226, -0.3668, 0.0005, 0
330
+ A, 329, MET, 0.0399, -0.3572, 0.0008, 0
331
+ A, 330, SER, 0.0235, -0.3663, 0.0005, 0
332
+ A, 331, ARG, 0.0308, -0.3623, 0.0007, 0
333
+ A, 332, GLY, 0.0254, -0.3653, 0.0006, 0
334
+ A, 333, VAL, 0.0348, -0.3601, 0.0007, 0
335
+ A, 334, LYS, 0.0140, -0.3717, 0.0004, 0
336
+ A, 335, LEU, 0.0540, -0.3494, 0.0011, 0
337
+ A, 336, THR, 0.0208, -0.3678, 0.0005, 0
338
+ A, 337, ASP, 0.0482, -0.3526, 0.0010, 0
339
+ A, 338, VAL, 0.1769, -0.2809, 0.0056, 0
340
+ A, 339, ALA, 0.1530, -0.2942, 0.0045, 0
341
+ A, 340, PRO, 0.5886, -0.0514, 0.0494, 0
342
+ A, 341, VAL, 1.3943, 0.3977, 0.2521, 0
343
+ A, 342, SER, 6.7902, 3.4054, 0.9109, 1
344
+ A, 343, PHE, 5.9444, 2.9340, 0.8778, 1
345
+ A, 344, PHE, 11.0558, 5.7831, 0.9816, 1
346
+ A, 345, LEU, 5.3424, 2.5984, 0.8463, 1
347
+ A, 346, VAL, 2.2615, 0.8811, 0.4727, 0
348
+ A, 347, LEU, 1.5329, 0.4750, 0.2918, 1
349
+ A, 348, ASP, 0.1752, -0.2818, 0.0055, 1
350
+ A, 349, VAL, 0.9521, 0.1512, 0.1284, 2
351
+ A, 350, VAL, 0.9475, 0.1487, 0.1272, 0
352
+ A, 351, TYR, 1.0524, 0.2071, 0.1550, 1
353
+ A, 352, LEU, 1.2102, 0.2951, 0.1992, 2
354
+ A, 353, VAL, 0.5769, -0.0579, 0.0476, 2
355
+ A, 354, TYR, 1.0652, 0.2143, 0.1586, 0
356
+ A, 355, GLU, 1.2802, 0.3341, 0.2192, 0
357
+ A, 356, SER, 0.4838, -0.1098, 0.0337, 2
358
+ A, 357, LYS, 0.3419, -0.1889, 0.0177, 0
359
+ A, 358, HIS, 0.2326, -0.2498, 0.0089, 0
360
+ A, 359, LEU, 0.6159, -0.0362, 0.0540, 2
361
+ A, 360, HIS, 0.4370, -0.1359, 0.0279, 0
362
+ A, 361, GLU, 0.0414, -0.3564, 0.0008, 0
363
+ A, 362, GLY, 0.0431, -0.3554, 0.0009, 0
364
+ A, 363, ALA, 0.0457, -0.3540, 0.0009, 0
365
+ A, 364, LYS, 0.2155, -0.2593, 0.0078, 0
366
+ A, 365, SER, 0.0423, -0.3559, 0.0009, 0
367
+ A, 366, GLU, 0.0525, -0.3502, 0.0011, 0
368
+ A, 367, THR, 0.2682, -0.2300, 0.0114, 2
369
+ A, 368, ALA, 0.0709, -0.3399, 0.0015, 0
370
+ A, 369, GLU, 0.0167, -0.3701, 0.0004, 0
371
+ A, 370, GLU, 0.9803, 0.1669, 0.1357, 0
372
+ A, 371, LEU, 0.6829, 0.0012, 0.0663, 2
373
+ A, 372, LYS, 0.0204, -0.3681, 0.0005, 0
374
+ A, 373, LYS, 0.6241, -0.0316, 0.0554, 0
375
+ A, 374, VAL, 0.9444, 0.1469, 0.1264, 0
376
+ A, 375, ALA, 0.0327, -0.3612, 0.0007, 0
377
+ A, 376, GLN, 0.0181, -0.3694, 0.0005, 0
378
+ A, 377, GLU, 0.4907, -0.1059, 0.0346, 0
379
+ A, 378, LEU, 0.0572, -0.3476, 0.0012, 0
380
+ A, 379, GLU, 0.0416, -0.3562, 0.0008, 0
381
+ A, 380, GLU, 0.0551, -0.3487, 0.0011, 0
382
+ A, 381, LYS, 0.2564, -0.2365, 0.0106, 1
383
+ A, 382, LEU, 0.0543, -0.3492, 0.0011, 0
384
+ A, 383, ASN, 0.0312, -0.3621, 0.0007, 0
385
+ A, 384, ILE, 0.1450, -0.2986, 0.0041, 0
386
+ A, 385, LEU, 7.2274, 3.6491, 0.9240, 1
387
+ A, 386, ASN, 0.1054, -0.3207, 0.0025, 0
388
+ A, 387, ASN, 0.0126, -0.3725, 0.0004, 0
389
+ A, 388, ASN, 1.8325, 0.6420, 0.3720, 0
390
+ A, 389, TYR, 0.4563, -0.1251, 0.0302, 0
391
+ A, 390, LYS, 0.0747, -0.3378, 0.0016, 0
392
+ A, 391, ILE, 0.0641, -0.3437, 0.0013, 0
393
+ A, 392, LEU, 1.4391, 0.4227, 0.2652, 1
394
+ A, 393, GLN, 0.0619, -0.3450, 0.0013, 0
395
+ A, 394, ALA, 0.0126, -0.3724, 0.0004, 0
396
+ A, 395, ASP, 0.2236, -0.2548, 0.0083, 0
397
+ A, 396, GLN, 0.0340, -0.3605, 0.0007, 0
398
+ A, 397, GLU, 0.0063, -0.3759, 0.0003, 0
399
+ A, 398, LEU, 0.0370, -0.3588, 0.0008, 0
binding_pocket_predictions/predict_apol1/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: 45ee18b
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 4
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_apol1/run.log ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [apol1.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_apol1
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [apol1.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [apol1.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [apol1.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/proteins/apol1.pdb]
12
+ [INFO] PdbUtils - loading file [proteins/apol1.pdb]
13
+ [INFO] Struct - groups in chain A: 398
14
+ [INFO] Struct - groups in chain A: 398
15
+ [INFO] Struct - 398 groups in chain A
16
+ [INFO] Protein - structure atoms: 3094
17
+ [INFO] Protein - protein atoms: 3038
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 10324
21
+ [INFO] Protein - exposed protein atoms: 2605 of 3038
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [142] elements
24
+ [INFO] SLinkClusterer - clusters: [id:49( 114 ), id:50( 4 ), id:53( 2 ), id:58( 2 ), id:59( 5 ), id:88( 10 ), id:126( 2 ), id:128( 2 ), id:134( 1 )]
25
+ [INFO] SLinkClusterer - clusters together: 142 / 142
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 10324
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 142
29
+ [INFO] PocketPredictor - CLUSTERS: 9
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 4
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 123 points: 114 score: 43.1
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 36 points: 10 score: 3.5
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 20 points: 5 score: 1.7
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 11 points: 4 score: 1.3
35
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/proteins/apol1.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_apol1/visualizations/data/apol1.pdb]
36
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 12.901 seconds
37
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_apol1]
38
+ [INFO] Console -
39
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 13.744 seconds.
binding_pocket_predictions/predict_apol1/visualizations/apol1.pdb.pml ADDED
@@ -0,0 +1,75 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/apol1.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/apol1.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [2046,2048,2049,122,1050,1052,2631,1055,2013,2042,2044,2045,2022,2024,2047,2651,86,81,87,88,90,92,2074,2075,2652,2653,2628,2632,2643,2646,2650,2629,2675,2055,2676,1084,2630,1088,1161,675,676,677,645,85,2076,2094,2095,606,607,611,613,637,602,604,2012,2014,2015,1019,1020,1053,963,1021,60,64,65,2683,69,71,2705,2706,2702,2704,2647,2672,2659,2673,2660,51,30,2707,2708,141,118,120,121,145,147,149,151,117,123,124,127,1046,1047,1048,1056,158,159,160,1092,3044,91,2947,126,128,1094,1095,1096,2984,1098,2982,2983,1133,1049,150,152,1025,938,936,937,987,1016]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.490,0.278,0.702]
62
+ select surf_pocket2, protein and id [1281,1810,1812,1811,1255,1257,1242,1245,2750,2779,2751,2752,2867,2869,1814,1279,1280,2835,2837,2838,2836,2868,1305,1868,2690,1867,2725,1839,1841,1831,1833,1838,1215,1219,2718,2716]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.902,0.361,0.682]
65
+ select surf_pocket3, protein and id [1023,146,173,993,207,1024,1025,1034,994,1047,1056,1059,1062,3045,158,160,144,154,157,145]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.702,0.408,0.278]
68
+ select surf_pocket4, protein and id [114,880,110,140,121,137,901,638,938,658,669]
69
+ set surface_color, pcol4, surf_pocket4
70
+
71
+
72
+ deselect
73
+
74
+ orient
75
+
binding_pocket_predictions/predict_apol1/visualizations/data/apol1.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_apol1/visualizations/data/apol1.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:30a809cb8a7973f3cf48219e37cb8b74ab24b7ed51237f131da7108fc464b717
3
+ size 132752
binding_pocket_predictions/predict_card6/card6.pdb_predictions.csv ADDED
@@ -0,0 +1,8 @@
 
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 13.45, 0.687, 71, 37, -21.0305, -3.0015, -4.5921, A_540 A_544 A_547 A_548 A_570 A_571 A_790 A_793 A_794 A_796 A_799 A_800 A_804, 4306 4308 4310 4312 4316 4345 4346 4347 4370 4372 4383 4556 4557 4558 4560 4572 6289 6291 6292 6315 6316 6326 6327 6342 6344 6367 6368 6369 6370 6371 6373 6376 6379 6381 6382 6383 6420
3
+ pocket2 , 2, 5.92, 0.290, 64, 27, -0.4395, 0.1009, -20.2120, A_297 A_300 A_384 A_386 A_387 A_388 A_391 A_411 A_414 A_418 A_658 A_661 A_665, 2379 2382 2407 2408 3066 3069 3072 3083 3086 3093 3096 3120 3121 3284 3305 3336 3337 5252 5253 5277 5279 5280 5281 5282 5283 5284 5316
4
+ pocket3 , 3, 4.95, 0.223, 39, 25, 5.8831, -4.8480, 8.6435, A_402 A_475 A_480 A_485 A_508 A_509 A_510 A_511 A_520 A_522 A_523, 3207 3208 3209 3210 3214 3778 3779 3782 3816 3861 4045 4050 4061 4063 4065 4066 4070 4146 4147 4149 4166 4168 4172 4173 4176
5
+ pocket4 , 4, 3.76, 0.144, 48, 31, -5.9462, 9.1874, 2.2403, A_376 A_459 A_463 A_465 A_466 A_467 A_468 A_487 A_488 A_489 A_498 A_532 A_533 A_534, 3014 3652 3656 3684 3697 3705 3709 3710 3713 3717 3718 3719 3722 3724 3877 3882 3883 3896 3897 3898 3899 3967 3968 3971 4242 4252 4256 4257 4258 4259 4260
6
+ pocket5 , 5, 1.78, 0.033, 38, 18, -2.2032, 9.8867, 15.2101, A_465 A_466 A_469 A_470 A_473 A_610 A_618, 3696 3704 3731 3732 3735 3737 3741 3743 3763 3765 3766 4890 4892 4946 4947 4949 4950 4953
7
+ pocket6 , 6, 1.74, 0.031, 42, 14, -21.1057, 13.8267, 6.5277, A_12 A_462 A_559 A_561 A_562 A_563 A_564, 87 88 89 3669 3672 4468 4477 4478 4481 4496 4497 4498 4506 4507
8
+ pocket7 , 7, 1.03, 0.006, 3, 3, -19.2897, 2.0683, 2.5434, A_555 A_567 A_568, 4434 4533 4545
binding_pocket_predictions/predict_card6/card6.pdb_residues.csv ADDED
@@ -0,0 +1,1038 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.2540, -0.2379, 0.0104, 0
3
+ A, 2, ALA, 0.0351, -0.3599, 0.0007, 0
4
+ A, 3, THR, 0.0973, -0.3252, 0.0022, 0
5
+ A, 4, GLU, 0.0315, -0.3619, 0.0007, 0
6
+ A, 5, SER, 0.2922, -0.2166, 0.0133, 0
7
+ A, 6, THR, 0.2750, -0.2262, 0.0119, 0
8
+ A, 7, PRO, 0.2527, -0.2386, 0.0103, 0
9
+ A, 8, SER, 0.2396, -0.2459, 0.0094, 0
10
+ A, 9, GLU, 0.3161, -0.2033, 0.0153, 0
11
+ A, 10, ILE, 0.2978, -0.2135, 0.0138, 0
12
+ A, 11, ILE, 0.0036, -0.3775, 0.0003, 0
13
+ A, 12, GLU, 1.1570, 0.2655, 0.1842, 6
14
+ A, 13, ARG, 0.3621, -0.1776, 0.0196, 0
15
+ A, 14, GLU, 0.0685, -0.3413, 0.0014, 0
16
+ A, 15, ARG, 1.5487, 0.4838, 0.2963, 0
17
+ A, 16, LYS, 0.1556, -0.2927, 0.0046, 0
18
+ A, 17, LYS, 0.1147, -0.3155, 0.0029, 0
19
+ A, 18, LEU, 0.2923, -0.2165, 0.0133, 0
20
+ A, 19, LEU, 0.7158, 0.0195, 0.0729, 0
21
+ A, 20, GLU, 0.1522, -0.2946, 0.0044, 0
22
+ A, 21, ILE, 0.4716, -0.1166, 0.0321, 0
23
+ A, 22, LEU, 0.0084, -0.3748, 0.0003, 0
24
+ A, 23, GLN, 0.0461, -0.3538, 0.0009, 0
25
+ A, 24, HIS, 0.1567, -0.2921, 0.0046, 0
26
+ A, 25, ASP, 0.0672, -0.3420, 0.0014, 0
27
+ A, 26, PRO, 0.0089, -0.3745, 0.0003, 0
28
+ A, 27, ASP, 0.0590, -0.3466, 0.0012, 0
29
+ A, 28, SER, 0.0871, -0.3309, 0.0019, 0
30
+ A, 29, ILE, 0.0114, -0.3731, 0.0004, 0
31
+ A, 30, LEU, 0.0808, -0.3344, 0.0018, 0
32
+ A, 31, ASP, 0.1490, -0.2964, 0.0043, 0
33
+ A, 32, THR, 0.1779, -0.2803, 0.0056, 0
34
+ A, 33, LEU, 0.0000, -0.3795, 0.0002, 0
35
+ A, 34, THR, 0.0857, -0.3317, 0.0019, 0
36
+ A, 35, SER, 0.0338, -0.3606, 0.0007, 0
37
+ A, 36, ARG, 0.2759, -0.2257, 0.0120, 0
38
+ A, 37, ARG, 0.0440, -0.3549, 0.0009, 0
39
+ A, 38, LEU, 0.0355, -0.3597, 0.0007, 0
40
+ A, 39, ILE, 0.0108, -0.3734, 0.0004, 0
41
+ A, 40, SER, 0.0318, -0.3618, 0.0007, 0
42
+ A, 41, GLU, 0.0626, -0.3446, 0.0013, 0
43
+ A, 42, GLU, 0.0091, -0.3744, 0.0003, 0
44
+ A, 43, GLU, 0.0628, -0.3445, 0.0013, 0
45
+ A, 44, TYR, 0.1455, -0.2984, 0.0041, 0
46
+ A, 45, GLU, 0.0090, -0.3744, 0.0003, 0
47
+ A, 46, THR, 0.0595, -0.3463, 0.0012, 0
48
+ A, 47, LEU, 0.0306, -0.3624, 0.0007, 0
49
+ A, 48, GLU, 0.1086, -0.3189, 0.0026, 0
50
+ A, 49, ASN, 0.0059, -0.3762, 0.0003, 0
51
+ A, 50, VAL, 0.0213, -0.3676, 0.0005, 0
52
+ A, 51, THR, 0.0115, -0.3730, 0.0004, 0
53
+ A, 52, ASP, 0.0216, -0.3674, 0.0005, 0
54
+ A, 53, LEU, 0.0208, -0.3679, 0.0005, 0
55
+ A, 54, LEU, 0.1571, -0.2919, 0.0046, 0
56
+ A, 55, LYS, 0.0466, -0.3535, 0.0009, 0
57
+ A, 56, LYS, 0.0650, -0.3432, 0.0014, 0
58
+ A, 57, SER, 0.0000, -0.3795, 0.0002, 0
59
+ A, 58, ARG, 0.7730, 0.0514, 0.0852, 0
60
+ A, 59, LYS, 0.1060, -0.3204, 0.0025, 0
61
+ A, 60, LEU, 0.0198, -0.3684, 0.0005, 0
62
+ A, 61, LEU, 0.0029, -0.3778, 0.0003, 0
63
+ A, 62, ILE, 0.2849, -0.2207, 0.0127, 0
64
+ A, 63, LEU, 0.0736, -0.3384, 0.0016, 0
65
+ A, 64, VAL, 0.0109, -0.3734, 0.0004, 0
66
+ A, 65, GLN, 0.2400, -0.2457, 0.0094, 0
67
+ A, 66, LYS, 0.0778, -0.3361, 0.0017, 0
68
+ A, 67, LYS, 0.0511, -0.3510, 0.0010, 0
69
+ A, 68, GLY, 0.0326, -0.3613, 0.0007, 0
70
+ A, 69, GLU, 0.0782, -0.3359, 0.0017, 0
71
+ A, 70, ALA, 0.0239, -0.3661, 0.0005, 0
72
+ A, 71, THR, 0.0253, -0.3654, 0.0006, 0
73
+ A, 72, CYS, 0.1960, -0.2702, 0.0066, 0
74
+ A, 73, GLN, 0.3021, -0.2111, 0.0141, 0
75
+ A, 74, HIS, 0.2643, -0.2321, 0.0111, 0
76
+ A, 75, PHE, 0.0007, -0.3791, 0.0002, 0
77
+ A, 76, LEU, 0.3503, -0.1842, 0.0185, 0
78
+ A, 77, LYS, 0.4771, -0.1135, 0.0328, 0
79
+ A, 78, CYS, 0.2662, -0.2311, 0.0113, 0
80
+ A, 79, LEU, 0.3506, -0.1841, 0.0185, 0
81
+ A, 80, PHE, 0.5592, -0.0678, 0.0447, 0
82
+ A, 81, SER, 0.3278, -0.1967, 0.0164, 0
83
+ A, 82, THR, 0.1515, -0.2950, 0.0044, 0
84
+ A, 83, PHE, 0.4413, -0.1335, 0.0284, 0
85
+ A, 84, PRO, 0.0283, -0.3637, 0.0006, 0
86
+ A, 85, GLN, 0.0521, -0.3504, 0.0011, 0
87
+ A, 86, SER, 0.4951, -0.1035, 0.0352, 0
88
+ A, 87, ALA, 0.3598, -0.1789, 0.0194, 0
89
+ A, 88, ALA, 0.3662, -0.1754, 0.0200, 0
90
+ A, 89, ILE, 0.1767, -0.2810, 0.0056, 0
91
+ A, 90, CYS, 0.4404, -0.1340, 0.0283, 0
92
+ A, 91, GLY, 0.0974, -0.3252, 0.0023, 0
93
+ A, 92, LEU, 0.3527, -0.1829, 0.0187, 0
94
+ A, 93, ARG, 0.1112, -0.3175, 0.0027, 0
95
+ A, 94, HIS, 0.0659, -0.3427, 0.0014, 0
96
+ A, 95, GLU, 0.2810, -0.2228, 0.0124, 0
97
+ A, 96, VAL, 0.3653, -0.1759, 0.0199, 0
98
+ A, 97, LEU, 0.1239, -0.3104, 0.0032, 0
99
+ A, 98, LYS, 0.0344, -0.3603, 0.0007, 0
100
+ A, 99, HIS, 0.3011, -0.2116, 0.0141, 0
101
+ A, 100, GLU, 0.1563, -0.2924, 0.0046, 0
102
+ A, 101, ASN, 0.0061, -0.3761, 0.0003, 0
103
+ A, 102, THR, 0.0103, -0.3737, 0.0004, 0
104
+ A, 103, VAL, 0.0266, -0.3646, 0.0006, 0
105
+ A, 104, PRO, 0.0138, -0.3718, 0.0004, 0
106
+ A, 105, PRO, 0.0323, -0.3615, 0.0007, 0
107
+ A, 106, GLN, 0.0522, -0.3504, 0.0011, 0
108
+ A, 107, SER, 0.0684, -0.3414, 0.0014, 0
109
+ A, 108, MET, 0.0697, -0.3406, 0.0015, 0
110
+ A, 109, GLY, 0.0546, -0.3490, 0.0011, 0
111
+ A, 110, ALA, 0.0438, -0.3550, 0.0009, 0
112
+ A, 111, SER, 0.0280, -0.3639, 0.0006, 0
113
+ A, 112, SER, 0.0244, -0.3659, 0.0006, 0
114
+ A, 113, ASN, 0.0103, -0.3737, 0.0004, 0
115
+ A, 114, SER, 0.0040, -0.3772, 0.0003, 0
116
+ A, 115, GLU, 0.0067, -0.3757, 0.0003, 0
117
+ A, 116, ASP, 0.0389, -0.3578, 0.0008, 0
118
+ A, 117, ALA, 0.0368, -0.3590, 0.0008, 0
119
+ A, 118, PHE, 0.1478, -0.2971, 0.0042, 0
120
+ A, 119, SER, 0.0356, -0.3596, 0.0007, 0
121
+ A, 120, PRO, 0.0326, -0.3613, 0.0007, 0
122
+ A, 121, GLY, 0.0363, -0.3592, 0.0007, 0
123
+ A, 122, ILE, 0.0211, -0.3677, 0.0005, 0
124
+ A, 123, LYS, 0.0360, -0.3594, 0.0007, 0
125
+ A, 124, GLN, 0.0076, -0.3752, 0.0003, 0
126
+ A, 125, PRO, 0.0018, -0.3785, 0.0003, 0
127
+ A, 126, GLU, 0.0027, -0.3779, 0.0003, 0
128
+ A, 127, ALA, 0.0015, -0.3786, 0.0003, 0
129
+ A, 128, PRO, 0.0033, -0.3776, 0.0003, 0
130
+ A, 129, GLU, 0.0065, -0.3758, 0.0003, 0
131
+ A, 130, ILE, 0.0161, -0.3705, 0.0004, 0
132
+ A, 131, THR, 0.0435, -0.3552, 0.0009, 0
133
+ A, 132, VAL, 0.0962, -0.3258, 0.0022, 0
134
+ A, 133, PHE, 0.2400, -0.2457, 0.0094, 0
135
+ A, 134, PHE, 0.2428, -0.2441, 0.0096, 0
136
+ A, 135, SER, 0.1200, -0.3126, 0.0031, 0
137
+ A, 136, GLU, 0.0888, -0.3300, 0.0020, 0
138
+ A, 137, LYS, 0.0663, -0.3425, 0.0014, 0
139
+ A, 138, GLU, 0.0173, -0.3698, 0.0005, 0
140
+ A, 139, HIS, 0.0114, -0.3731, 0.0004, 0
141
+ A, 140, LEU, 0.0208, -0.3678, 0.0005, 0
142
+ A, 141, ASP, 0.0112, -0.3732, 0.0004, 0
143
+ A, 142, LEU, 0.0180, -0.3694, 0.0005, 0
144
+ A, 143, GLU, 0.0084, -0.3748, 0.0003, 0
145
+ A, 144, THR, 0.0112, -0.3732, 0.0004, 0
146
+ A, 145, SER, 0.0379, -0.3584, 0.0008, 0
147
+ A, 146, GLU, 0.0846, -0.3323, 0.0019, 0
148
+ A, 147, PHE, 0.1188, -0.3133, 0.0030, 0
149
+ A, 148, PHE, 0.1293, -0.3074, 0.0034, 0
150
+ A, 149, ARG, 0.0609, -0.3455, 0.0013, 0
151
+ A, 150, ASP, 0.0438, -0.3550, 0.0009, 0
152
+ A, 151, LYS, 0.0184, -0.3692, 0.0005, 0
153
+ A, 152, LYS, 0.0255, -0.3653, 0.0006, 0
154
+ A, 153, THR, 0.0361, -0.3593, 0.0007, 0
155
+ A, 154, SER, 0.1045, -0.3212, 0.0025, 0
156
+ A, 155, TYR, 0.2153, -0.2594, 0.0078, 0
157
+ A, 156, ARG, 0.1190, -0.3132, 0.0030, 0
158
+ A, 157, GLU, 0.0465, -0.3536, 0.0009, 0
159
+ A, 158, THR, 0.0034, -0.3776, 0.0003, 0
160
+ A, 159, ALA, 0.0067, -0.3757, 0.0003, 0
161
+ A, 160, LEU, 0.0119, -0.3728, 0.0004, 0
162
+ A, 161, SER, 0.0209, -0.3678, 0.0005, 0
163
+ A, 162, ALA, 0.0296, -0.3630, 0.0006, 0
164
+ A, 163, ARG, 0.0304, -0.3625, 0.0006, 0
165
+ A, 164, LYS, 0.0281, -0.3638, 0.0006, 0
166
+ A, 165, ASN, 0.0055, -0.3764, 0.0003, 0
167
+ A, 166, GLU, 0.0033, -0.3776, 0.0003, 0
168
+ A, 167, LYS, 0.0302, -0.3626, 0.0006, 0
169
+ A, 168, GLU, 0.0140, -0.3717, 0.0004, 0
170
+ A, 169, TYR, 0.1210, -0.3120, 0.0031, 0
171
+ A, 170, ASP, 0.0711, -0.3399, 0.0015, 0
172
+ A, 171, THR, 0.0114, -0.3731, 0.0004, 0
173
+ A, 172, PRO, 0.0040, -0.3772, 0.0003, 0
174
+ A, 173, GLU, 0.0050, -0.3767, 0.0003, 0
175
+ A, 174, VAL, 0.0174, -0.3698, 0.0005, 0
176
+ A, 175, THR, 0.0148, -0.3712, 0.0004, 0
177
+ A, 176, LEU, 0.0296, -0.3630, 0.0006, 0
178
+ A, 177, SER, 0.0186, -0.3691, 0.0005, 0
179
+ A, 178, TYR, 0.1609, -0.2898, 0.0048, 0
180
+ A, 179, SER, 0.0119, -0.3728, 0.0004, 0
181
+ A, 180, VAL, 0.0240, -0.3661, 0.0005, 0
182
+ A, 181, GLU, 0.0518, -0.3506, 0.0011, 0
183
+ A, 182, LYS, 0.0166, -0.3702, 0.0004, 0
184
+ A, 183, VAL, 0.0724, -0.3391, 0.0015, 0
185
+ A, 184, GLY, 0.0336, -0.3608, 0.0007, 0
186
+ A, 185, CYS, 0.0540, -0.3493, 0.0011, 0
187
+ A, 186, GLU, 0.0352, -0.3598, 0.0007, 0
188
+ A, 187, VAL, 0.0272, -0.3643, 0.0006, 0
189
+ A, 188, PRO, 0.1406, -0.3011, 0.0039, 0
190
+ A, 189, ALA, 0.0777, -0.3362, 0.0017, 0
191
+ A, 190, THR, 0.0626, -0.3446, 0.0013, 0
192
+ A, 191, ILE, 0.5390, -0.0790, 0.0417, 0
193
+ A, 192, THR, 0.0673, -0.3419, 0.0014, 0
194
+ A, 193, TYR, 0.4342, -0.1374, 0.0275, 0
195
+ A, 194, ILE, 0.0734, -0.3386, 0.0016, 0
196
+ A, 195, LYS, 0.0336, -0.3607, 0.0007, 0
197
+ A, 196, ASP, 0.0138, -0.3718, 0.0004, 0
198
+ A, 197, GLY, 0.0050, -0.3767, 0.0003, 0
199
+ A, 198, GLN, 0.0415, -0.3563, 0.0008, 0
200
+ A, 199, ARG, 0.1021, -0.3225, 0.0024, 0
201
+ A, 200, TYR, 0.1127, -0.3166, 0.0028, 0
202
+ A, 201, GLU, 0.0151, -0.3710, 0.0004, 0
203
+ A, 202, GLU, 0.0316, -0.3619, 0.0007, 0
204
+ A, 203, LEU, 0.0067, -0.3758, 0.0003, 0
205
+ A, 204, ASP, 0.0045, -0.3770, 0.0003, 0
206
+ A, 205, ASP, 0.0354, -0.3597, 0.0007, 0
207
+ A, 206, SER, 0.0095, -0.3742, 0.0003, 0
208
+ A, 207, LEU, 0.0471, -0.3532, 0.0010, 0
209
+ A, 208, TYR, 0.0996, -0.3239, 0.0023, 0
210
+ A, 209, LEU, 0.0522, -0.3504, 0.0011, 0
211
+ A, 210, GLY, 0.0115, -0.3731, 0.0004, 0
212
+ A, 211, LYS, 0.0176, -0.3697, 0.0005, 0
213
+ A, 212, GLU, 0.0334, -0.3608, 0.0007, 0
214
+ A, 213, GLU, 0.1021, -0.3226, 0.0024, 0
215
+ A, 214, TYR, 0.1339, -0.3048, 0.0036, 0
216
+ A, 215, LEU, 0.0946, -0.3267, 0.0022, 0
217
+ A, 216, GLY, 0.0253, -0.3654, 0.0006, 0
218
+ A, 217, SER, 0.0261, -0.3649, 0.0006, 0
219
+ A, 218, VAL, 0.0231, -0.3666, 0.0005, 0
220
+ A, 219, ASP, 0.0065, -0.3758, 0.0003, 0
221
+ A, 220, THR, 0.0046, -0.3769, 0.0003, 0
222
+ A, 221, PRO, 0.0043, -0.3770, 0.0003, 0
223
+ A, 222, GLU, 0.0015, -0.3786, 0.0003, 0
224
+ A, 223, ASP, 0.0006, -0.3791, 0.0002, 0
225
+ A, 224, ALA, 0.0007, -0.3791, 0.0002, 0
226
+ A, 225, GLU, 0.0022, -0.3782, 0.0003, 0
227
+ A, 226, ALA, 0.0029, -0.3779, 0.0003, 0
228
+ A, 227, THR, 0.0045, -0.3769, 0.0003, 0
229
+ A, 228, VAL, 0.0038, -0.3773, 0.0003, 0
230
+ A, 229, GLU, 0.0044, -0.3770, 0.0003, 0
231
+ A, 230, GLU, 0.0046, -0.3769, 0.0003, 0
232
+ A, 231, GLU, 0.0248, -0.3657, 0.0006, 0
233
+ A, 232, VAL, 0.0435, -0.3552, 0.0009, 0
234
+ A, 233, TYR, 0.0624, -0.3447, 0.0013, 0
235
+ A, 234, ASP, 0.0347, -0.3601, 0.0007, 0
236
+ A, 235, ASP, 0.0068, -0.3756, 0.0003, 0
237
+ A, 236, PRO, 0.0029, -0.3779, 0.0003, 0
238
+ A, 237, GLU, 0.0053, -0.3765, 0.0003, 0
239
+ A, 238, HIS, 0.0199, -0.3684, 0.0005, 0
240
+ A, 239, VAL, 0.0402, -0.3571, 0.0008, 0
241
+ A, 240, GLY, 0.0306, -0.3624, 0.0007, 0
242
+ A, 241, TYR, 0.0481, -0.3527, 0.0010, 0
243
+ A, 242, ASP, 0.0125, -0.3725, 0.0004, 0
244
+ A, 243, GLY, 0.0036, -0.3775, 0.0003, 0
245
+ A, 244, GLU, 0.0026, -0.3780, 0.0003, 0
246
+ A, 245, GLU, 0.0193, -0.3687, 0.0005, 0
247
+ A, 246, ASP, 0.0122, -0.3727, 0.0004, 0
248
+ A, 247, PHE, 0.0460, -0.3538, 0.0009, 0
249
+ A, 248, GLU, 0.0103, -0.3737, 0.0004, 0
250
+ A, 249, ASN, 0.0084, -0.3748, 0.0003, 0
251
+ A, 250, SER, 0.0028, -0.3779, 0.0003, 0
252
+ A, 251, GLU, 0.0019, -0.3784, 0.0003, 0
253
+ A, 252, THR, 0.0036, -0.3774, 0.0003, 0
254
+ A, 253, THR, 0.0101, -0.3738, 0.0004, 0
255
+ A, 254, GLU, 0.0173, -0.3698, 0.0005, 0
256
+ A, 255, PHE, 0.0353, -0.3598, 0.0007, 0
257
+ A, 256, SER, 0.0145, -0.3714, 0.0004, 0
258
+ A, 257, GLY, 0.0119, -0.3728, 0.0004, 0
259
+ A, 258, GLU, 0.0028, -0.3779, 0.0003, 0
260
+ A, 259, GLU, 0.0022, -0.3782, 0.0003, 0
261
+ A, 260, PRO, 0.0161, -0.3705, 0.0004, 0
262
+ A, 261, SER, 0.0123, -0.3726, 0.0004, 0
263
+ A, 262, TYR, 0.0695, -0.3407, 0.0015, 0
264
+ A, 263, GLU, 0.0152, -0.3710, 0.0004, 0
265
+ A, 264, GLY, 0.0075, -0.3753, 0.0003, 0
266
+ A, 265, SER, 0.0092, -0.3744, 0.0003, 0
267
+ A, 266, GLU, 0.0043, -0.3771, 0.0003, 0
268
+ A, 267, THR, 0.0048, -0.3768, 0.0003, 0
269
+ A, 268, SER, 0.0065, -0.3758, 0.0003, 0
270
+ A, 269, LEU, 0.0167, -0.3701, 0.0004, 0
271
+ A, 270, SER, 0.0115, -0.3731, 0.0004, 0
272
+ A, 271, LEU, 0.2424, -0.2444, 0.0096, 0
273
+ A, 272, GLU, 0.0244, -0.3658, 0.0006, 0
274
+ A, 273, GLU, 0.0050, -0.3767, 0.0003, 0
275
+ A, 274, GLU, 0.2090, -0.2629, 0.0074, 0
276
+ A, 275, GLN, 0.8218, 0.0786, 0.0963, 0
277
+ A, 276, GLU, 0.0089, -0.3745, 0.0003, 0
278
+ A, 277, LYS, 0.0171, -0.3699, 0.0004, 0
279
+ A, 278, SER, 0.2432, -0.2439, 0.0096, 0
280
+ A, 279, ILE, 0.2980, -0.2134, 0.0138, 0
281
+ A, 280, GLU, 0.0133, -0.3720, 0.0004, 0
282
+ A, 281, GLU, 0.0650, -0.3432, 0.0014, 0
283
+ A, 282, ARG, 2.2288, 0.8629, 0.4656, 0
284
+ A, 283, LYS, 0.0240, -0.3661, 0.0005, 0
285
+ A, 284, LYS, 0.1046, -0.3212, 0.0025, 0
286
+ A, 285, VAL, 0.4381, -0.1352, 0.0280, 0
287
+ A, 286, PHE, 0.0412, -0.3565, 0.0008, 0
288
+ A, 287, LYS, 0.0486, -0.3524, 0.0010, 0
289
+ A, 288, ASP, 0.9932, 0.1741, 0.1391, 0
290
+ A, 289, VAL, 0.8153, 0.0750, 0.0947, 0
291
+ A, 290, LEU, 0.0784, -0.3358, 0.0017, 0
292
+ A, 291, LEU, 0.1857, -0.2759, 0.0061, 0
293
+ A, 292, CYS, 1.3698, 0.3840, 0.2449, 0
294
+ A, 293, LEU, 0.2574, -0.2360, 0.0106, 0
295
+ A, 294, ASN, 0.6927, 0.0067, 0.0682, 0
296
+ A, 295, MET, 0.2645, -0.2320, 0.0111, 0
297
+ A, 296, ASP, 0.2886, -0.2186, 0.0130, 0
298
+ A, 297, ARG, 1.1588, 0.2664, 0.1847, 2
299
+ A, 298, SER, 0.1007, -0.3234, 0.0024, 0
300
+ A, 299, ARG, 0.5114, -0.0944, 0.0375, 0
301
+ A, 300, LYS, 1.5759, 0.4990, 0.3037, 2
302
+ A, 301, VAL, 0.4922, -0.1051, 0.0348, 0
303
+ A, 302, LEU, 0.2831, -0.2217, 0.0126, 0
304
+ A, 303, PRO, 0.1162, -0.3147, 0.0029, 0
305
+ A, 304, ASP, 0.0527, -0.3501, 0.0011, 0
306
+ A, 305, PHE, 0.8491, 0.0938, 0.1027, 0
307
+ A, 306, VAL, 0.3537, -0.1823, 0.0188, 0
308
+ A, 307, LYS, 0.0441, -0.3549, 0.0009, 0
309
+ A, 308, GLN, 0.1328, -0.3055, 0.0036, 0
310
+ A, 309, PHE, 0.7201, 0.0219, 0.0738, 0
311
+ A, 310, SER, 0.2110, -0.2618, 0.0075, 0
312
+ A, 311, LEU, 0.1004, -0.3235, 0.0023, 0
313
+ A, 312, ASP, 0.0307, -0.3624, 0.0007, 0
314
+ A, 313, ARG, 0.4349, -0.1371, 0.0276, 0
315
+ A, 314, GLY, 0.3604, -0.1786, 0.0195, 0
316
+ A, 315, CYS, 0.4982, -0.1018, 0.0357, 0
317
+ A, 316, LYS, 0.3907, -0.1617, 0.0226, 0
318
+ A, 317, TRP, 0.3947, -0.1595, 0.0230, 0
319
+ A, 318, THR, 0.1442, -0.2991, 0.0041, 0
320
+ A, 319, PRO, 0.0328, -0.3612, 0.0007, 0
321
+ A, 320, GLU, 0.0494, -0.3519, 0.0010, 0
322
+ A, 321, SER, 0.2025, -0.2666, 0.0070, 0
323
+ A, 322, PRO, 0.5483, -0.0739, 0.0430, 0
324
+ A, 323, GLY, 0.3665, -0.1752, 0.0201, 0
325
+ A, 324, ASP, 0.3382, -0.1909, 0.0174, 0
326
+ A, 325, LEU, 0.0229, -0.3667, 0.0005, 0
327
+ A, 326, ALA, 0.0000, -0.3795, 0.0002, 0
328
+ A, 327, TRP, 1.3044, 0.3476, 0.2262, 0
329
+ A, 328, ASN, 0.2107, -0.2620, 0.0075, 0
330
+ A, 329, PHE, 0.0229, -0.3667, 0.0005, 0
331
+ A, 330, LEU, 0.2107, -0.2620, 0.0075, 0
332
+ A, 331, MET, 0.4360, -0.1364, 0.0278, 0
333
+ A, 332, LYS, 0.3480, -0.1855, 0.0183, 0
334
+ A, 333, VAL, 0.2206, -0.2565, 0.0081, 0
335
+ A, 334, GLN, 0.3679, -0.1744, 0.0202, 0
336
+ A, 335, ALA, 0.3108, -0.2062, 0.0149, 0
337
+ A, 336, ARG, 0.0753, -0.3375, 0.0016, 0
338
+ A, 337, ASP, 0.1432, -0.2996, 0.0040, 0
339
+ A, 338, VAL, 0.1351, -0.3041, 0.0037, 0
340
+ A, 339, THR, 0.1370, -0.3031, 0.0037, 0
341
+ A, 340, ALA, 0.0720, -0.3393, 0.0015, 0
342
+ A, 341, ARG, 0.1656, -0.2871, 0.0050, 0
343
+ A, 342, ASP, 0.1796, -0.2794, 0.0057, 0
344
+ A, 343, SER, 0.1291, -0.3075, 0.0034, 0
345
+ A, 344, ILE, 0.2340, -0.2490, 0.0090, 0
346
+ A, 345, LEU, 0.1328, -0.3054, 0.0036, 0
347
+ A, 346, SER, 0.0667, -0.3423, 0.0014, 0
348
+ A, 347, HIS, 0.1488, -0.2965, 0.0043, 0
349
+ A, 348, LYS, 0.0669, -0.3422, 0.0014, 0
350
+ A, 349, VAL, 0.0420, -0.3561, 0.0009, 0
351
+ A, 350, LEU, 0.0704, -0.3402, 0.0015, 0
352
+ A, 351, ASP, 0.0186, -0.3691, 0.0005, 0
353
+ A, 352, GLU, 0.0039, -0.3773, 0.0003, 0
354
+ A, 353, ASP, 0.0030, -0.3778, 0.0003, 0
355
+ A, 354, SER, 0.0199, -0.3684, 0.0005, 0
356
+ A, 355, LYS, 0.0139, -0.3717, 0.0004, 0
357
+ A, 356, GLU, 0.0086, -0.3747, 0.0003, 0
358
+ A, 357, ASP, 0.0062, -0.3760, 0.0003, 0
359
+ A, 358, LEU, 0.0929, -0.3277, 0.0021, 0
360
+ A, 359, LEU, 0.0555, -0.3485, 0.0011, 0
361
+ A, 360, ALA, 0.0206, -0.3680, 0.0005, 0
362
+ A, 361, GLY, 0.0317, -0.3618, 0.0007, 0
363
+ A, 362, VAL, 0.0626, -0.3446, 0.0013, 0
364
+ A, 363, GLU, 0.0223, -0.3670, 0.0005, 0
365
+ A, 364, ASN, 0.0083, -0.3749, 0.0003, 0
366
+ A, 365, LEU, 0.0769, -0.3366, 0.0017, 0
367
+ A, 366, GLU, 0.0157, -0.3707, 0.0004, 0
368
+ A, 367, ILE, 0.0192, -0.3688, 0.0005, 0
369
+ A, 368, ARG, 0.0339, -0.3606, 0.0007, 0
370
+ A, 369, ASP, 0.0592, -0.3464, 0.0012, 0
371
+ A, 370, ILE, 0.1281, -0.3081, 0.0034, 0
372
+ A, 371, GLN, 0.7087, 0.0156, 0.0714, 0
373
+ A, 372, THR, 0.2228, -0.2553, 0.0082, 0
374
+ A, 373, ILE, 0.8934, 0.1185, 0.1135, 0
375
+ A, 374, ASN, 0.5521, -0.0717, 0.0436, 0
376
+ A, 375, PRO, 0.2658, -0.2313, 0.0112, 0
377
+ A, 376, LEU, 0.4429, -0.1326, 0.0286, 4
378
+ A, 377, ASP, 0.0038, -0.3773, 0.0003, 0
379
+ A, 378, VAL, 0.0229, -0.3667, 0.0005, 0
380
+ A, 379, LEU, 0.0229, -0.3667, 0.0005, 0
381
+ A, 380, CYS, 0.0144, -0.3714, 0.0004, 0
382
+ A, 381, ALA, 0.0000, -0.3795, 0.0002, 0
383
+ A, 382, THR, 0.0000, -0.3795, 0.0002, 0
384
+ A, 383, MET, 0.5120, -0.0941, 0.0376, 0
385
+ A, 384, LEU, 1.1113, 0.2400, 0.1714, 2
386
+ A, 385, CYS, 0.3137, -0.2046, 0.0151, 0
387
+ A, 386, SER, 0.4536, -0.1266, 0.0298, 2
388
+ A, 387, ASP, 0.2033, -0.2662, 0.0070, 2
389
+ A, 388, SER, 0.2854, -0.2204, 0.0128, 2
390
+ A, 389, SER, 0.0576, -0.3474, 0.0012, 0
391
+ A, 390, LEU, 0.2253, -0.2539, 0.0084, 0
392
+ A, 391, GLN, 1.0122, 0.1848, 0.1442, 2
393
+ A, 392, ARG, 0.1132, -0.3164, 0.0028, 0
394
+ A, 393, GLN, 0.2601, -0.2345, 0.0108, 0
395
+ A, 394, VAL, 0.2080, -0.2635, 0.0073, 0
396
+ A, 395, MET, 0.0012, -0.3788, 0.0002, 0
397
+ A, 396, SER, 0.0477, -0.3529, 0.0010, 0
398
+ A, 397, ASN, 0.2626, -0.2331, 0.0110, 0
399
+ A, 398, MET, 0.1134, -0.3163, 0.0028, 0
400
+ A, 399, TYR, 1.0198, 0.1890, 0.1463, 0
401
+ A, 400, GLN, 0.3095, -0.2069, 0.0148, 0
402
+ A, 401, CYS, 0.0973, -0.3252, 0.0022, 0
403
+ A, 402, GLN, 0.8899, 0.1166, 0.1126, 3
404
+ A, 403, PHE, 0.4261, -0.1419, 0.0266, 0
405
+ A, 404, ALA, 0.1139, -0.3160, 0.0028, 0
406
+ A, 405, LEU, 0.1134, -0.3163, 0.0028, 0
407
+ A, 406, PRO, 0.0000, -0.3795, 0.0002, 0
408
+ A, 407, LEU, 0.0000, -0.3795, 0.0002, 0
409
+ A, 408, LEU, 0.0000, -0.3795, 0.0002, 0
410
+ A, 409, LEU, 0.2586, -0.2353, 0.0107, 0
411
+ A, 410, PRO, 1.0573, 0.2099, 0.1564, 0
412
+ A, 411, ASP, 1.4909, 0.4515, 0.2800, 2
413
+ A, 412, ALA, 1.2008, 0.2899, 0.1965, 0
414
+ A, 413, GLU, 0.0481, -0.3526, 0.0010, 0
415
+ A, 414, ASN, 0.4130, -0.1492, 0.0250, 2
416
+ A, 415, ASN, 2.0744, 0.7768, 0.4307, 0
417
+ A, 416, LYS, 1.3208, 0.3567, 0.2309, 0
418
+ A, 417, SER, 0.7956, 0.0640, 0.0902, 0
419
+ A, 418, ILE, 1.1282, 0.2494, 0.1761, 2
420
+ A, 419, LEU, 0.0077, -0.3751, 0.0003, 0
421
+ A, 420, MET, 0.2602, -0.2345, 0.0108, 0
422
+ A, 421, LEU, 0.0348, -0.3601, 0.0007, 0
423
+ A, 422, GLY, 0.0613, -0.3453, 0.0013, 0
424
+ A, 423, ALA, 0.0544, -0.3491, 0.0011, 0
425
+ A, 424, MET, 0.0004, -0.3793, 0.0002, 0
426
+ A, 425, LYS, 0.0991, -0.3242, 0.0023, 0
427
+ A, 426, ASP, 0.1087, -0.3189, 0.0026, 0
428
+ A, 427, ILE, 0.0164, -0.3703, 0.0004, 0
429
+ A, 428, VAL, 0.1136, -0.3161, 0.0028, 0
430
+ A, 429, LYS, 0.6588, -0.0122, 0.0616, 0
431
+ A, 430, LYS, 0.0643, -0.3436, 0.0013, 0
432
+ A, 431, GLN, 0.3240, -0.1989, 0.0160, 0
433
+ A, 432, SER, 0.0239, -0.3661, 0.0005, 0
434
+ A, 433, THR, 0.0275, -0.3641, 0.0006, 0
435
+ A, 434, GLN, 0.0357, -0.3595, 0.0007, 0
436
+ A, 435, PHE, 0.2135, -0.2605, 0.0077, 0
437
+ A, 436, SER, 0.0149, -0.3712, 0.0004, 0
438
+ A, 437, GLY, 0.0114, -0.3731, 0.0004, 0
439
+ A, 438, GLY, 0.0120, -0.3728, 0.0004, 0
440
+ A, 439, PRO, 0.0102, -0.3738, 0.0004, 0
441
+ A, 440, THR, 0.0065, -0.3758, 0.0003, 0
442
+ A, 441, GLU, 0.0053, -0.3765, 0.0003, 0
443
+ A, 442, ASP, 0.0030, -0.3778, 0.0003, 0
444
+ A, 443, THR, 0.0043, -0.3771, 0.0003, 0
445
+ A, 444, GLU, 0.0395, -0.3575, 0.0008, 0
446
+ A, 445, LYS, 0.1422, -0.3002, 0.0040, 0
447
+ A, 446, PHE, 0.1708, -0.2843, 0.0053, 0
448
+ A, 447, LEU, 0.6936, 0.0071, 0.0684, 0
449
+ A, 448, THR, 0.0741, -0.3382, 0.0016, 0
450
+ A, 449, LEU, 0.1503, -0.2957, 0.0043, 0
451
+ A, 450, MET, 0.5886, -0.0514, 0.0494, 0
452
+ A, 451, LYS, 0.4426, -0.1328, 0.0285, 0
453
+ A, 452, MET, 0.4438, -0.1321, 0.0287, 0
454
+ A, 453, PRO, 0.3807, -0.1673, 0.0215, 0
455
+ A, 454, VAL, 0.2709, -0.2285, 0.0116, 0
456
+ A, 455, ILE, 0.0000, -0.3795, 0.0002, 0
457
+ A, 456, SER, 0.0000, -0.3795, 0.0002, 0
458
+ A, 457, PHE, 0.0000, -0.3795, 0.0002, 0
459
+ A, 458, VAL, 0.0152, -0.3710, 0.0004, 0
460
+ A, 459, ARG, 0.5890, -0.0512, 0.0495, 4
461
+ A, 460, LEU, 0.4396, -0.1344, 0.0282, 0
462
+ A, 461, GLY, 0.2776, -0.2247, 0.0121, 0
463
+ A, 462, TYR, 0.8509, 0.0948, 0.1031, 6
464
+ A, 463, CYS, 0.3872, -0.1636, 0.0222, 4
465
+ A, 464, SER, 0.3508, -0.1839, 0.0185, 0
466
+ A, 465, PHE, 0.4148, -0.1482, 0.0252, 4
467
+ A, 466, SER, 0.4758, -0.1142, 0.0327, 4
468
+ A, 467, LYS, 0.3373, -0.1915, 0.0173, 4
469
+ A, 468, SER, 0.3959, -0.1588, 0.0231, 4
470
+ A, 469, ARG, 0.4546, -0.1261, 0.0300, 5
471
+ A, 470, ILE, 0.1905, -0.2733, 0.0063, 5
472
+ A, 471, LEU, 0.0082, -0.3749, 0.0003, 0
473
+ A, 472, ASN, 0.2781, -0.2245, 0.0122, 0
474
+ A, 473, THR, 0.5939, -0.0484, 0.0503, 5
475
+ A, 474, LEU, 0.4589, -0.1237, 0.0305, 0
476
+ A, 475, LEU, 1.4535, 0.4307, 0.2694, 3
477
+ A, 476, SER, 0.3898, -0.1622, 0.0225, 0
478
+ A, 477, PRO, 0.2598, -0.2347, 0.0108, 0
479
+ A, 478, ALA, 0.1266, -0.3089, 0.0033, 0
480
+ A, 479, GLN, 0.0280, -0.3638, 0.0006, 0
481
+ A, 480, LEU, 0.1763, -0.2812, 0.0056, 3
482
+ A, 481, LYS, 0.0753, -0.3375, 0.0016, 0
483
+ A, 482, LEU, 0.1941, -0.2713, 0.0065, 0
484
+ A, 483, HIS, 0.5130, -0.0935, 0.0377, 0
485
+ A, 484, LYS, 0.3586, -0.1796, 0.0193, 0
486
+ A, 485, ILE, 0.7834, 0.0572, 0.0875, 3
487
+ A, 486, PHE, 0.0386, -0.3579, 0.0008, 0
488
+ A, 487, LEU, 0.6527, -0.0156, 0.0605, 4
489
+ A, 488, HIS, 0.7560, 0.0419, 0.0814, 4
490
+ A, 489, GLN, 0.8243, 0.0800, 0.0969, 4
491
+ A, 490, ASP, 0.1951, -0.2707, 0.0066, 0
492
+ A, 491, LEU, 0.3268, -0.1973, 0.0163, 0
493
+ A, 492, PRO, 0.1880, -0.2746, 0.0062, 0
494
+ A, 493, LEU, 0.1010, -0.3232, 0.0024, 0
495
+ A, 494, LEU, 0.2285, -0.2521, 0.0086, 0
496
+ A, 495, VAL, 0.3242, -0.1988, 0.0161, 0
497
+ A, 496, LEU, 1.4204, 0.4122, 0.2597, 0
498
+ A, 497, PRO, 0.3747, -0.1706, 0.0209, 0
499
+ A, 498, ARG, 1.0075, 0.1821, 0.1429, 4
500
+ A, 499, GLN, 1.7407, 0.5908, 0.3485, 0
501
+ A, 500, ILE, 0.7483, 0.0377, 0.0797, 0
502
+ A, 501, SER, 0.3248, -0.1984, 0.0161, 0
503
+ A, 502, ASP, 1.6941, 0.5648, 0.3359, 0
504
+ A, 503, GLY, 1.1407, 0.2564, 0.1795, 0
505
+ A, 504, LEU, 0.1479, -0.2970, 0.0042, 0
506
+ A, 505, VAL, 0.0000, -0.3795, 0.0002, 0
507
+ A, 506, GLU, 0.0000, -0.3795, 0.0002, 0
508
+ A, 507, ILE, 0.4394, -0.1345, 0.0282, 0
509
+ A, 508, THR, 1.0445, 0.2028, 0.1529, 3
510
+ A, 509, TRP, 2.4255, 0.9725, 0.5070, 3
511
+ A, 510, CYS, 2.0257, 0.7496, 0.4195, 3
512
+ A, 511, PHE, 2.2120, 0.8535, 0.4619, 3
513
+ A, 512, PRO, 0.4700, -0.1175, 0.0319, 0
514
+ A, 513, ASP, 0.1525, -0.2945, 0.0044, 0
515
+ A, 514, SER, 0.0537, -0.3495, 0.0011, 0
516
+ A, 515, ASP, 0.0144, -0.3714, 0.0004, 0
517
+ A, 516, ASP, 0.0121, -0.3727, 0.0004, 0
518
+ A, 517, ARG, 0.0100, -0.3739, 0.0004, 0
519
+ A, 518, LYS, 0.0177, -0.3696, 0.0005, 0
520
+ A, 519, GLU, 0.0719, -0.3394, 0.0015, 0
521
+ A, 520, ASN, 1.4406, 0.4235, 0.2656, 3
522
+ A, 521, PRO, 0.0916, -0.3284, 0.0021, 0
523
+ A, 522, PHE, 1.1942, 0.2862, 0.1946, 3
524
+ A, 523, PHE, 1.1354, 0.2534, 0.1781, 3
525
+ A, 524, GLN, 0.2198, -0.2569, 0.0081, 0
526
+ A, 525, LYS, 0.3081, -0.2078, 0.0146, 0
527
+ A, 526, PRO, 0.3295, -0.1958, 0.0166, 0
528
+ A, 527, VAL, 0.1771, -0.2808, 0.0056, 0
529
+ A, 528, ALA, 0.3261, -0.1977, 0.0162, 0
530
+ A, 529, LEU, 0.0567, -0.3479, 0.0012, 0
531
+ A, 530, ALA, 0.0000, -0.3795, 0.0002, 0
532
+ A, 531, ASN, 0.1372, -0.3030, 0.0038, 0
533
+ A, 532, LEU, 0.3114, -0.2059, 0.0149, 4
534
+ A, 533, ARG, 0.5837, -0.0541, 0.0487, 4
535
+ A, 534, GLY, 0.3698, -0.1734, 0.0204, 4
536
+ A, 535, ASN, 0.3075, -0.2081, 0.0146, 0
537
+ A, 536, LEU, 0.3773, -0.1691, 0.0211, 0
538
+ A, 537, GLU, 0.5301, -0.0840, 0.0403, 0
539
+ A, 538, SER, 2.1069, 0.7949, 0.4380, 0
540
+ A, 539, PHE, 2.2251, 0.8608, 0.4648, 0
541
+ A, 540, TRP, 8.2607, 4.2251, 0.9477, 1
542
+ A, 541, THR, 2.1593, 0.8242, 0.4499, 0
543
+ A, 542, GLN, 1.5436, 0.4809, 0.2948, 0
544
+ A, 543, PHE, 5.9017, 2.9102, 0.8758, 0
545
+ A, 544, GLY, 6.0022, 2.9662, 0.8805, 1
546
+ A, 545, PHE, 0.8874, 0.1152, 0.1120, 0
547
+ A, 546, LEU, 0.0000, -0.3795, 0.0002, 0
548
+ A, 547, MET, 4.2521, 1.9907, 0.7659, 1
549
+ A, 548, GLU, 0.9213, 0.1341, 0.1206, 1
550
+ A, 549, VAL, 0.0041, -0.3772, 0.0003, 0
551
+ A, 550, SER, 0.0807, -0.3345, 0.0018, 0
552
+ A, 551, SER, 0.5604, -0.0671, 0.0449, 0
553
+ A, 552, ALA, 0.4668, -0.1193, 0.0315, 0
554
+ A, 553, VAL, 0.0049, -0.3767, 0.0003, 0
555
+ A, 554, PHE, 0.0000, -0.3795, 0.0002, 0
556
+ A, 555, PHE, 0.4026, -0.1550, 0.0238, 7
557
+ A, 556, PHE, 0.0499, -0.3516, 0.0010, 0
558
+ A, 557, THR, 0.0923, -0.3280, 0.0021, 0
559
+ A, 558, ASP, 0.9080, 0.1266, 0.1172, 0
560
+ A, 559, CYS, 1.2661, 0.3262, 0.2152, 6
561
+ A, 560, LEU, 0.7059, 0.0140, 0.0709, 0
562
+ A, 561, GLY, 0.9151, 0.1306, 0.1190, 6
563
+ A, 562, GLU, 0.6066, -0.0413, 0.0524, 6
564
+ A, 563, LYS, 0.4447, -0.1316, 0.0288, 6
565
+ A, 564, GLU, 0.7319, 0.0285, 0.0763, 6
566
+ A, 565, TRP, 1.3476, 0.3717, 0.2386, 0
567
+ A, 566, ASP, 0.3912, -0.1614, 0.0226, 0
568
+ A, 567, LEU, 2.2602, 0.8804, 0.4724, 7
569
+ A, 568, LEU, 0.5527, -0.0714, 0.0437, 7
570
+ A, 569, MET, 0.7592, 0.0437, 0.0821, 0
571
+ A, 570, PHE, 5.6866, 2.7903, 0.8651, 1
572
+ A, 571, LEU, 5.7815, 2.8431, 0.8698, 1
573
+ A, 572, GLY, 0.5793, -0.0565, 0.0480, 0
574
+ A, 573, GLU, 0.3079, -0.2079, 0.0146, 0
575
+ A, 574, ALA, 0.5317, -0.0831, 0.0406, 0
576
+ A, 575, ALA, 0.4500, -0.1286, 0.0294, 0
577
+ A, 576, ILE, 0.2938, -0.2157, 0.0135, 0
578
+ A, 577, GLU, 0.7292, 0.0270, 0.0758, 0
579
+ A, 578, ARG, 1.1059, 0.2370, 0.1698, 0
580
+ A, 579, CYS, 0.1442, -0.2991, 0.0041, 0
581
+ A, 580, TYR, 0.6748, -0.0033, 0.0647, 0
582
+ A, 581, PHE, 0.1799, -0.2792, 0.0058, 0
583
+ A, 582, VAL, 0.0012, -0.3788, 0.0002, 0
584
+ A, 583, LEU, 0.0330, -0.3611, 0.0007, 0
585
+ A, 584, SER, 0.3862, -0.1642, 0.0221, 0
586
+ A, 585, SER, 0.1218, -0.3116, 0.0031, 0
587
+ A, 586, GLN, 0.7058, 0.0139, 0.0708, 0
588
+ A, 587, ALA, 0.2601, -0.2345, 0.0108, 0
589
+ A, 588, ARG, 0.1042, -0.3214, 0.0025, 0
590
+ A, 589, GLU, 0.2536, -0.2381, 0.0104, 0
591
+ A, 590, SER, 0.4517, -0.1277, 0.0296, 0
592
+ A, 591, GLU, 0.0325, -0.3614, 0.0007, 0
593
+ A, 592, GLU, 1.4706, 0.4403, 0.2743, 0
594
+ A, 593, ALA, 0.0718, -0.3394, 0.0015, 0
595
+ A, 594, GLN, 0.0772, -0.3364, 0.0017, 0
596
+ A, 595, ILE, 0.9706, 0.1615, 0.1333, 0
597
+ A, 596, PHE, 0.9054, 0.1252, 0.1165, 0
598
+ A, 597, GLN, 0.2119, -0.2614, 0.0076, 0
599
+ A, 598, ARG, 0.0651, -0.3432, 0.0014, 0
600
+ A, 599, ILE, 1.2960, 0.3429, 0.2238, 0
601
+ A, 600, LEU, 0.2738, -0.2268, 0.0119, 0
602
+ A, 601, ASN, 0.0783, -0.3358, 0.0017, 0
603
+ A, 602, LEU, 0.0615, -0.3452, 0.0013, 0
604
+ A, 603, LYS, 0.5332, -0.0822, 0.0408, 0
605
+ A, 604, PRO, 0.1337, -0.3049, 0.0036, 0
606
+ A, 605, ALA, 0.1080, -0.3193, 0.0026, 0
607
+ A, 606, GLN, 0.2790, -0.2239, 0.0123, 0
608
+ A, 607, LEU, 0.2282, -0.2523, 0.0086, 0
609
+ A, 608, LEU, 0.2313, -0.2505, 0.0088, 0
610
+ A, 609, PHE, 0.2595, -0.2348, 0.0108, 0
611
+ A, 610, TRP, 0.4916, -0.1055, 0.0348, 5
612
+ A, 611, GLU, 0.1806, -0.2788, 0.0058, 0
613
+ A, 612, ARG, 0.2866, -0.2197, 0.0129, 0
614
+ A, 613, GLY, 0.0662, -0.3426, 0.0014, 0
615
+ A, 614, ASP, 0.0206, -0.3680, 0.0005, 0
616
+ A, 615, ALA, 0.0750, -0.3377, 0.0016, 0
617
+ A, 616, GLY, 0.0261, -0.3649, 0.0006, 0
618
+ A, 617, ASP, 0.0233, -0.3665, 0.0005, 0
619
+ A, 618, ARG, 0.3882, -0.1631, 0.0223, 5
620
+ A, 619, ARG, 0.1550, -0.2930, 0.0045, 0
621
+ A, 620, LYS, 0.1129, -0.3165, 0.0028, 0
622
+ A, 621, ASN, 0.2064, -0.2644, 0.0072, 0
623
+ A, 622, MET, 0.2733, -0.2271, 0.0118, 0
624
+ A, 623, GLU, 0.1948, -0.2709, 0.0066, 0
625
+ A, 624, GLY, 0.2030, -0.2663, 0.0070, 0
626
+ A, 625, LEU, 0.0878, -0.3305, 0.0020, 0
627
+ A, 626, GLN, 0.2225, -0.2554, 0.0082, 0
628
+ A, 627, ALA, 0.0975, -0.3251, 0.0023, 0
629
+ A, 628, ALA, 0.1055, -0.3206, 0.0025, 0
630
+ A, 629, LEU, 0.0726, -0.3390, 0.0015, 0
631
+ A, 630, GLN, 0.1518, -0.2949, 0.0044, 0
632
+ A, 631, GLU, 0.5938, -0.0485, 0.0503, 0
633
+ A, 632, VAL, 0.4766, -0.1138, 0.0328, 0
634
+ A, 633, MET, 0.3379, -0.1911, 0.0174, 0
635
+ A, 634, PHE, 0.3373, -0.1915, 0.0173, 0
636
+ A, 635, SER, 0.8733, 0.1073, 0.1086, 0
637
+ A, 636, SER, 0.2353, -0.2483, 0.0091, 0
638
+ A, 637, CYS, 0.6261, -0.0305, 0.0558, 0
639
+ A, 638, LEU, 0.4132, -0.1492, 0.0250, 0
640
+ A, 639, ARG, 0.6866, 0.0033, 0.0670, 0
641
+ A, 640, CYS, 0.1730, -0.2830, 0.0054, 0
642
+ A, 641, VAL, 0.3545, -0.1818, 0.0189, 0
643
+ A, 642, SER, 0.3282, -0.1965, 0.0164, 0
644
+ A, 643, VAL, 0.3269, -0.1972, 0.0163, 0
645
+ A, 644, GLU, 0.0287, -0.3635, 0.0006, 0
646
+ A, 645, ASP, 0.0110, -0.3734, 0.0004, 0
647
+ A, 646, MET, 0.3295, -0.1958, 0.0166, 0
648
+ A, 647, ALA, 0.0131, -0.3722, 0.0004, 0
649
+ A, 648, ALA, 0.0235, -0.3664, 0.0005, 0
650
+ A, 649, LEU, 0.1082, -0.3192, 0.0026, 0
651
+ A, 650, ALA, 0.0040, -0.3773, 0.0003, 0
652
+ A, 651, ARG, 0.0393, -0.3576, 0.0008, 0
653
+ A, 652, GLU, 0.1335, -0.3051, 0.0036, 0
654
+ A, 653, LEU, 0.4077, -0.1522, 0.0244, 0
655
+ A, 654, GLY, 0.3102, -0.2066, 0.0148, 0
656
+ A, 655, ILE, 0.1247, -0.3100, 0.0032, 0
657
+ A, 656, GLN, 0.3991, -0.1570, 0.0235, 0
658
+ A, 657, VAL, 0.0220, -0.3672, 0.0005, 0
659
+ A, 658, ASP, 0.5211, -0.0890, 0.0390, 2
660
+ A, 659, GLU, 0.0742, -0.3381, 0.0016, 0
661
+ A, 660, ASP, 0.0474, -0.3530, 0.0010, 0
662
+ A, 661, PHE, 1.3455, 0.3705, 0.2379, 2
663
+ A, 662, GLU, 0.1043, -0.3213, 0.0025, 0
664
+ A, 663, ASN, 0.0152, -0.3710, 0.0004, 0
665
+ A, 664, THR, 0.0297, -0.3629, 0.0006, 0
666
+ A, 665, GLN, 0.2851, -0.2205, 0.0128, 2
667
+ A, 666, ARG, 0.0239, -0.3661, 0.0005, 0
668
+ A, 667, ILE, 0.0213, -0.3676, 0.0005, 0
669
+ A, 668, GLN, 0.0088, -0.3745, 0.0003, 0
670
+ A, 669, VAL, 0.0334, -0.3608, 0.0007, 0
671
+ A, 670, SER, 0.0142, -0.3716, 0.0004, 0
672
+ A, 671, SER, 0.0240, -0.3661, 0.0005, 0
673
+ A, 672, GLY, 0.0069, -0.3756, 0.0003, 0
674
+ A, 673, GLU, 0.0101, -0.3739, 0.0004, 0
675
+ A, 674, ASN, 0.0166, -0.3702, 0.0004, 0
676
+ A, 675, MET, 0.0578, -0.3473, 0.0012, 0
677
+ A, 676, ALA, 0.0104, -0.3736, 0.0004, 0
678
+ A, 677, GLY, 0.0113, -0.3732, 0.0004, 0
679
+ A, 678, THR, 0.0113, -0.3731, 0.0004, 0
680
+ A, 679, ALA, 0.0039, -0.3773, 0.0003, 0
681
+ A, 680, GLU, 0.0118, -0.3729, 0.0004, 0
682
+ A, 681, GLY, 0.0094, -0.3742, 0.0003, 0
683
+ A, 682, GLU, 0.0109, -0.3734, 0.0004, 0
684
+ A, 683, GLY, 0.0126, -0.3724, 0.0004, 0
685
+ A, 684, GLN, 0.0067, -0.3757, 0.0003, 0
686
+ A, 685, GLN, 0.0158, -0.3707, 0.0004, 0
687
+ A, 686, ARG, 0.0202, -0.3682, 0.0005, 0
688
+ A, 687, HIS, 0.0288, -0.3634, 0.0006, 0
689
+ A, 688, SER, 0.0100, -0.3739, 0.0004, 0
690
+ A, 689, GLN, 0.0123, -0.3726, 0.0004, 0
691
+ A, 690, LEU, 0.0033, -0.3776, 0.0003, 0
692
+ A, 691, LYS, 0.0064, -0.3759, 0.0003, 0
693
+ A, 692, SER, 0.0112, -0.3732, 0.0004, 0
694
+ A, 693, SER, 0.0272, -0.3643, 0.0006, 0
695
+ A, 694, SER, 0.0270, -0.3644, 0.0006, 0
696
+ A, 695, LYS, 0.0279, -0.3639, 0.0006, 0
697
+ A, 696, SER, 0.0187, -0.3690, 0.0005, 0
698
+ A, 697, GLN, 0.0123, -0.3726, 0.0004, 0
699
+ A, 698, ALA, 0.0076, -0.3752, 0.0003, 0
700
+ A, 699, LEU, 0.0107, -0.3735, 0.0004, 0
701
+ A, 700, MET, 0.0651, -0.3432, 0.0014, 0
702
+ A, 701, PRO, 0.0492, -0.3521, 0.0010, 0
703
+ A, 702, ILE, 0.0150, -0.3711, 0.0004, 0
704
+ A, 703, GLN, 0.0130, -0.3722, 0.0004, 0
705
+ A, 704, GLU, 0.0063, -0.3759, 0.0003, 0
706
+ A, 705, PRO, 0.0023, -0.3782, 0.0003, 0
707
+ A, 706, GLY, 0.0052, -0.3766, 0.0003, 0
708
+ A, 707, THR, 0.0108, -0.3734, 0.0004, 0
709
+ A, 708, GLN, 0.0915, -0.3284, 0.0021, 0
710
+ A, 709, CYS, 0.1025, -0.3223, 0.0024, 0
711
+ A, 710, GLU, 0.0983, -0.3247, 0.0023, 0
712
+ A, 711, LEU, 0.0183, -0.3693, 0.0005, 0
713
+ A, 712, SER, 0.0055, -0.3764, 0.0003, 0
714
+ A, 713, GLN, 0.0090, -0.3744, 0.0003, 0
715
+ A, 714, ASN, 0.0062, -0.3760, 0.0003, 0
716
+ A, 715, LEU, 0.0531, -0.3499, 0.0011, 0
717
+ A, 716, GLN, 0.0253, -0.3654, 0.0006, 0
718
+ A, 717, ASN, 0.0343, -0.3604, 0.0007, 0
719
+ A, 718, LEU, 0.0448, -0.3545, 0.0009, 0
720
+ A, 719, TYR, 0.1175, -0.3140, 0.0030, 0
721
+ A, 720, GLY, 0.0219, -0.3672, 0.0005, 0
722
+ A, 721, THR, 0.1340, -0.3048, 0.0036, 0
723
+ A, 722, PRO, 0.0380, -0.3583, 0.0008, 0
724
+ A, 723, VAL, 0.0501, -0.3516, 0.0010, 0
725
+ A, 724, PHE, 0.1779, -0.2803, 0.0056, 0
726
+ A, 725, ARG, 0.0468, -0.3534, 0.0009, 0
727
+ A, 726, PRO, 0.0301, -0.3627, 0.0006, 0
728
+ A, 727, VAL, 0.0148, -0.3712, 0.0004, 0
729
+ A, 728, LEU, 0.0369, -0.3589, 0.0008, 0
730
+ A, 729, GLU, 0.0188, -0.3690, 0.0005, 0
731
+ A, 730, ASN, 0.0639, -0.3439, 0.0013, 0
732
+ A, 731, SER, 0.0763, -0.3370, 0.0016, 0
733
+ A, 732, TRP, 0.2884, -0.2187, 0.0130, 0
734
+ A, 733, LEU, 0.2442, -0.2434, 0.0097, 0
735
+ A, 734, PHE, 0.2962, -0.2144, 0.0137, 0
736
+ A, 735, PRO, 0.0737, -0.3384, 0.0016, 0
737
+ A, 736, THR, 0.0239, -0.3662, 0.0005, 0
738
+ A, 737, ARG, 0.0283, -0.3637, 0.0006, 0
739
+ A, 738, ILE, 0.0389, -0.3578, 0.0008, 0
740
+ A, 739, GLY, 0.0323, -0.3615, 0.0007, 0
741
+ A, 740, GLY, 0.0373, -0.3587, 0.0008, 0
742
+ A, 741, ASN, 0.0388, -0.3579, 0.0008, 0
743
+ A, 742, PHE, 0.1405, -0.3011, 0.0039, 0
744
+ A, 743, ASN, 0.0496, -0.3518, 0.0010, 0
745
+ A, 744, HIS, 0.0855, -0.3318, 0.0019, 0
746
+ A, 745, VAL, 0.0371, -0.3588, 0.0008, 0
747
+ A, 746, SER, 0.0120, -0.3728, 0.0004, 0
748
+ A, 747, LEU, 0.0176, -0.3697, 0.0005, 0
749
+ A, 748, LYS, 0.0136, -0.3719, 0.0004, 0
750
+ A, 749, ALA, 0.0302, -0.3627, 0.0006, 0
751
+ A, 750, SER, 0.0609, -0.3455, 0.0013, 0
752
+ A, 751, TRP, 0.2872, -0.2194, 0.0129, 0
753
+ A, 752, VAL, 0.1417, -0.3005, 0.0040, 0
754
+ A, 753, MET, 0.2750, -0.2262, 0.0119, 0
755
+ A, 754, GLY, 0.0750, -0.3376, 0.0016, 0
756
+ A, 755, ARG, 0.0716, -0.3396, 0.0015, 0
757
+ A, 756, PRO, 0.0632, -0.3443, 0.0013, 0
758
+ A, 757, PHE, 0.1809, -0.2786, 0.0058, 0
759
+ A, 758, GLY, 0.0589, -0.3466, 0.0012, 0
760
+ A, 759, SER, 0.0494, -0.3519, 0.0010, 0
761
+ A, 760, GLU, 0.0189, -0.3689, 0.0005, 0
762
+ A, 761, GLN, 0.0072, -0.3755, 0.0003, 0
763
+ A, 762, ARG, 0.0216, -0.3674, 0.0005, 0
764
+ A, 763, PRO, 0.0420, -0.3560, 0.0009, 0
765
+ A, 764, LYS, 0.0680, -0.3415, 0.0014, 0
766
+ A, 765, TRP, 0.1792, -0.2796, 0.0057, 0
767
+ A, 766, PHE, 0.2714, -0.2282, 0.0117, 0
768
+ A, 767, HIS, 0.1530, -0.2942, 0.0045, 0
769
+ A, 768, PRO, 0.0617, -0.3451, 0.0013, 0
770
+ A, 769, LEU, 0.0699, -0.3405, 0.0015, 0
771
+ A, 770, PRO, 0.0383, -0.3581, 0.0008, 0
772
+ A, 771, PHE, 0.1896, -0.2738, 0.0063, 0
773
+ A, 772, GLN, 0.0189, -0.3689, 0.0005, 0
774
+ A, 773, ASN, 0.0108, -0.3734, 0.0004, 0
775
+ A, 774, ALA, 0.0055, -0.3764, 0.0003, 0
776
+ A, 775, GLY, 0.0063, -0.3759, 0.0003, 0
777
+ A, 776, ALA, 0.0084, -0.3748, 0.0003, 0
778
+ A, 777, GLN, 0.0109, -0.3734, 0.0004, 0
779
+ A, 778, GLY, 0.0135, -0.3720, 0.0004, 0
780
+ A, 779, ARG, 0.0370, -0.3588, 0.0008, 0
781
+ A, 780, GLY, 0.0264, -0.3647, 0.0006, 0
782
+ A, 781, LYS, 0.0437, -0.3551, 0.0009, 0
783
+ A, 782, SER, 0.0234, -0.3664, 0.0005, 0
784
+ A, 783, PHE, 0.0949, -0.3265, 0.0022, 0
785
+ A, 784, GLY, 0.0572, -0.3476, 0.0012, 0
786
+ A, 785, ILE, 0.1004, -0.3235, 0.0023, 0
787
+ A, 786, GLN, 0.0972, -0.3253, 0.0022, 0
788
+ A, 787, SER, 0.1590, -0.2908, 0.0047, 0
789
+ A, 788, PHE, 0.6317, -0.0274, 0.0568, 0
790
+ A, 789, HIS, 0.5826, -0.0547, 0.0485, 0
791
+ A, 790, PRO, 1.5332, 0.4752, 0.2919, 1
792
+ A, 791, GLN, 0.3168, -0.2029, 0.0154, 0
793
+ A, 792, ILE, 0.3522, -0.1832, 0.0187, 0
794
+ A, 793, PHE, 3.2893, 1.4540, 0.6543, 1
795
+ A, 794, TYR, 1.3002, 0.3453, 0.2250, 1
796
+ A, 795, SER, 0.1002, -0.3236, 0.0023, 0
797
+ A, 796, GLY, 0.4721, -0.1163, 0.0322, 1
798
+ A, 797, GLU, 0.0490, -0.3521, 0.0010, 0
799
+ A, 798, ARG, 0.1506, -0.2955, 0.0044, 0
800
+ A, 799, PHE, 7.1240, 3.5914, 0.9213, 1
801
+ A, 800, MET, 5.8007, 2.8539, 0.8708, 1
802
+ A, 801, LYS, 0.0843, -0.3325, 0.0019, 0
803
+ A, 802, PHE, 0.5859, -0.0529, 0.0490, 0
804
+ A, 803, SER, 0.0734, -0.3386, 0.0016, 0
805
+ A, 804, ARG, 0.6829, 0.0012, 0.0663, 1
806
+ A, 805, VAL, 0.0548, -0.3489, 0.0011, 0
807
+ A, 806, ALA, 0.0191, -0.3688, 0.0005, 0
808
+ A, 807, ARG, 0.3770, -0.1693, 0.0211, 0
809
+ A, 808, GLY, 0.0753, -0.3375, 0.0016, 0
810
+ A, 809, CYS, 0.3617, -0.1779, 0.0196, 0
811
+ A, 810, HIS, 0.0527, -0.3501, 0.0011, 0
812
+ A, 811, SER, 0.0250, -0.3655, 0.0006, 0
813
+ A, 812, ASN, 0.0108, -0.3735, 0.0004, 0
814
+ A, 813, GLY, 0.0113, -0.3732, 0.0004, 0
815
+ A, 814, THR, 0.0354, -0.3598, 0.0007, 0
816
+ A, 815, PHE, 0.0662, -0.3426, 0.0014, 0
817
+ A, 816, GLY, 0.0169, -0.3700, 0.0004, 0
818
+ A, 817, ARG, 0.0235, -0.3664, 0.0005, 0
819
+ A, 818, LEU, 0.0195, -0.3686, 0.0005, 0
820
+ A, 819, PRO, 0.0201, -0.3683, 0.0005, 0
821
+ A, 820, ARG, 0.0193, -0.3687, 0.0005, 0
822
+ A, 821, PRO, 0.0374, -0.3586, 0.0008, 0
823
+ A, 822, ILE, 0.0489, -0.3522, 0.0010, 0
824
+ A, 823, CYS, 0.0481, -0.3526, 0.0010, 0
825
+ A, 824, GLN, 0.0403, -0.3570, 0.0008, 0
826
+ A, 825, HIS, 0.0296, -0.3630, 0.0006, 0
827
+ A, 826, VAL, 0.0159, -0.3706, 0.0004, 0
828
+ A, 827, GLN, 0.0267, -0.3646, 0.0006, 0
829
+ A, 828, ALA, 0.0218, -0.3673, 0.0005, 0
830
+ A, 829, CYS, 0.0452, -0.3543, 0.0009, 0
831
+ A, 830, PRO, 0.0151, -0.3710, 0.0004, 0
832
+ A, 831, GLU, 0.0094, -0.3742, 0.0003, 0
833
+ A, 832, ARG, 0.0159, -0.3706, 0.0004, 0
834
+ A, 833, PRO, 0.0142, -0.3715, 0.0004, 0
835
+ A, 834, GLN, 0.0404, -0.3570, 0.0008, 0
836
+ A, 835, MET, 0.2535, -0.2381, 0.0104, 0
837
+ A, 836, MET, 0.2481, -0.2412, 0.0100, 0
838
+ A, 837, GLY, 0.0534, -0.3497, 0.0011, 0
839
+ A, 838, THR, 0.0503, -0.3514, 0.0010, 0
840
+ A, 839, LEU, 0.0113, -0.3732, 0.0004, 0
841
+ A, 840, GLU, 0.0082, -0.3749, 0.0003, 0
842
+ A, 841, ARG, 0.0087, -0.3746, 0.0003, 0
843
+ A, 842, SER, 0.0337, -0.3607, 0.0007, 0
844
+ A, 843, ARG, 0.0458, -0.3540, 0.0009, 0
845
+ A, 844, ALA, 0.0418, -0.3562, 0.0009, 0
846
+ A, 845, VAL, 0.0126, -0.3725, 0.0004, 0
847
+ A, 846, ALA, 0.0040, -0.3773, 0.0003, 0
848
+ A, 847, SER, 0.0085, -0.3747, 0.0003, 0
849
+ A, 848, LYS, 0.0252, -0.3654, 0.0006, 0
850
+ A, 849, ILE, 0.0405, -0.3569, 0.0008, 0
851
+ A, 850, GLY, 0.0278, -0.3640, 0.0006, 0
852
+ A, 851, HIS, 0.1035, -0.3218, 0.0025, 0
853
+ A, 852, SER, 0.1059, -0.3204, 0.0025, 0
854
+ A, 853, TYR, 0.1230, -0.3109, 0.0032, 0
855
+ A, 854, SER, 0.0333, -0.3609, 0.0007, 0
856
+ A, 855, LEU, 0.0205, -0.3680, 0.0005, 0
857
+ A, 856, ASP, 0.0041, -0.3772, 0.0003, 0
858
+ A, 857, SER, 0.0022, -0.3783, 0.0003, 0
859
+ A, 858, GLN, 0.0040, -0.3772, 0.0003, 0
860
+ A, 859, PRO, 0.0175, -0.3697, 0.0005, 0
861
+ A, 860, ALA, 0.0283, -0.3637, 0.0006, 0
862
+ A, 861, ARG, 0.0558, -0.3484, 0.0011, 0
863
+ A, 862, ALA, 0.0422, -0.3559, 0.0009, 0
864
+ A, 863, VAL, 0.0412, -0.3565, 0.0008, 0
865
+ A, 864, GLY, 0.0256, -0.3652, 0.0006, 0
866
+ A, 865, LYS, 0.0335, -0.3608, 0.0007, 0
867
+ A, 866, PRO, 0.0466, -0.3535, 0.0009, 0
868
+ A, 867, TRP, 0.0872, -0.3308, 0.0019, 0
869
+ A, 868, PRO, 0.0462, -0.3537, 0.0009, 0
870
+ A, 869, GLN, 0.0328, -0.3612, 0.0007, 0
871
+ A, 870, GLN, 0.0305, -0.3624, 0.0007, 0
872
+ A, 871, ALA, 0.0574, -0.3474, 0.0012, 0
873
+ A, 872, CYS, 0.0879, -0.3305, 0.0020, 0
874
+ A, 873, THR, 0.0741, -0.3381, 0.0016, 0
875
+ A, 874, ARG, 0.0422, -0.3560, 0.0009, 0
876
+ A, 875, VAL, 0.0186, -0.3691, 0.0005, 0
877
+ A, 876, THR, 0.0128, -0.3724, 0.0004, 0
878
+ A, 877, GLU, 0.0052, -0.3765, 0.0003, 0
879
+ A, 878, LEU, 0.0081, -0.3749, 0.0003, 0
880
+ A, 879, THR, 0.0065, -0.3758, 0.0003, 0
881
+ A, 880, GLU, 0.0130, -0.3722, 0.0004, 0
882
+ A, 881, ALA, 0.0017, -0.3785, 0.0003, 0
883
+ A, 882, THR, 0.0066, -0.3758, 0.0003, 0
884
+ A, 883, GLY, 0.0073, -0.3754, 0.0003, 0
885
+ A, 884, LYS, 0.0213, -0.3676, 0.0005, 0
886
+ A, 885, LEU, 0.0249, -0.3656, 0.0006, 0
887
+ A, 886, ILE, 0.0299, -0.3628, 0.0006, 0
888
+ A, 887, ARG, 0.0376, -0.3585, 0.0008, 0
889
+ A, 888, THR, 0.0256, -0.3652, 0.0006, 0
890
+ A, 889, SER, 0.0185, -0.3691, 0.0005, 0
891
+ A, 890, HIS, 0.0348, -0.3601, 0.0007, 0
892
+ A, 891, ILE, 0.0682, -0.3415, 0.0014, 0
893
+ A, 892, GLY, 0.0197, -0.3685, 0.0005, 0
894
+ A, 893, LYS, 0.0226, -0.3669, 0.0005, 0
895
+ A, 894, PRO, 0.0116, -0.3730, 0.0004, 0
896
+ A, 895, HIS, 0.0132, -0.3721, 0.0004, 0
897
+ A, 896, PRO, 0.0106, -0.3735, 0.0004, 0
898
+ A, 897, GLN, 0.0347, -0.3601, 0.0007, 0
899
+ A, 898, SER, 0.2063, -0.2645, 0.0072, 0
900
+ A, 899, PHE, 0.2412, -0.2450, 0.0095, 0
901
+ A, 900, GLN, 0.0268, -0.3645, 0.0006, 0
902
+ A, 901, PRO, 0.0095, -0.3741, 0.0003, 0
903
+ A, 902, ALA, 0.0082, -0.3749, 0.0003, 0
904
+ A, 903, ALA, 0.0075, -0.3753, 0.0003, 0
905
+ A, 904, ALA, 0.0051, -0.3766, 0.0003, 0
906
+ A, 905, THR, 0.0095, -0.3742, 0.0003, 0
907
+ A, 906, GLN, 0.0065, -0.3758, 0.0003, 0
908
+ A, 907, LYS, 0.0463, -0.3536, 0.0009, 0
909
+ A, 908, LEU, 0.0294, -0.3631, 0.0006, 0
910
+ A, 909, ARG, 0.0364, -0.3592, 0.0008, 0
911
+ A, 910, PRO, 0.0209, -0.3678, 0.0005, 0
912
+ A, 911, ALA, 0.0046, -0.3769, 0.0003, 0
913
+ A, 912, SER, 0.0058, -0.3762, 0.0003, 0
914
+ A, 913, GLN, 0.0035, -0.3775, 0.0003, 0
915
+ A, 914, GLN, 0.0033, -0.3776, 0.0003, 0
916
+ A, 915, GLY, 0.0058, -0.3763, 0.0003, 0
917
+ A, 916, VAL, 0.0117, -0.3730, 0.0004, 0
918
+ A, 917, GLN, 0.0597, -0.3462, 0.0012, 0
919
+ A, 918, MET, 0.0766, -0.3367, 0.0016, 0
920
+ A, 919, LYS, 0.0600, -0.3460, 0.0012, 0
921
+ A, 920, THR, 0.0133, -0.3721, 0.0004, 0
922
+ A, 921, GLN, 0.0242, -0.3660, 0.0006, 0
923
+ A, 922, GLY, 0.0213, -0.3676, 0.0005, 0
924
+ A, 923, GLY, 0.0205, -0.3680, 0.0005, 0
925
+ A, 924, ALA, 0.0198, -0.3684, 0.0005, 0
926
+ A, 925, SER, 0.0020, -0.3784, 0.0003, 0
927
+ A, 926, ASN, 0.0033, -0.3776, 0.0003, 0
928
+ A, 927, PRO, 0.0047, -0.3768, 0.0003, 0
929
+ A, 928, ALA, 0.0085, -0.3747, 0.0003, 0
930
+ A, 929, LEU, 0.0104, -0.3736, 0.0004, 0
931
+ A, 930, GLN, 0.0150, -0.3711, 0.0004, 0
932
+ A, 931, ILE, 0.0383, -0.3581, 0.0008, 0
933
+ A, 932, GLY, 0.0310, -0.3622, 0.0007, 0
934
+ A, 933, SER, 0.0319, -0.3617, 0.0007, 0
935
+ A, 934, HIS, 0.0363, -0.3592, 0.0008, 0
936
+ A, 935, PRO, 0.0483, -0.3525, 0.0010, 0
937
+ A, 936, MET, 0.1194, -0.3129, 0.0030, 0
938
+ A, 937, CYS, 0.2093, -0.2628, 0.0074, 0
939
+ A, 938, LYS, 0.2238, -0.2547, 0.0083, 0
940
+ A, 939, SER, 0.0293, -0.3631, 0.0006, 0
941
+ A, 940, SER, 0.0288, -0.3634, 0.0006, 0
942
+ A, 941, GLN, 0.0440, -0.3549, 0.0009, 0
943
+ A, 942, PHE, 0.0676, -0.3418, 0.0014, 0
944
+ A, 943, LYS, 0.0351, -0.3599, 0.0007, 0
945
+ A, 944, SER, 0.0242, -0.3660, 0.0006, 0
946
+ A, 945, ASP, 0.0089, -0.3745, 0.0003, 0
947
+ A, 946, GLN, 0.0029, -0.3778, 0.0003, 0
948
+ A, 947, SER, 0.0024, -0.3781, 0.0003, 0
949
+ A, 948, ASN, 0.0279, -0.3639, 0.0006, 0
950
+ A, 949, PRO, 0.0533, -0.3498, 0.0011, 0
951
+ A, 950, SER, 0.0532, -0.3498, 0.0011, 0
952
+ A, 951, THR, 0.0253, -0.3653, 0.0006, 0
953
+ A, 952, VAL, 0.0243, -0.3659, 0.0006, 0
954
+ A, 953, LYS, 0.0261, -0.3649, 0.0006, 0
955
+ A, 954, HIS, 0.0346, -0.3602, 0.0007, 0
956
+ A, 955, SER, 0.0247, -0.3657, 0.0006, 0
957
+ A, 956, GLN, 0.0130, -0.3722, 0.0004, 0
958
+ A, 957, PRO, 0.0042, -0.3771, 0.0003, 0
959
+ A, 958, LYS, 0.0165, -0.3703, 0.0004, 0
960
+ A, 959, PRO, 0.0271, -0.3644, 0.0006, 0
961
+ A, 960, PHE, 0.0903, -0.3291, 0.0020, 0
962
+ A, 961, HIS, 0.0514, -0.3508, 0.0010, 0
963
+ A, 962, SER, 0.0213, -0.3676, 0.0005, 0
964
+ A, 963, VAL, 0.0195, -0.3686, 0.0005, 0
965
+ A, 964, PRO, 0.0209, -0.3678, 0.0005, 0
966
+ A, 965, SER, 0.0110, -0.3734, 0.0004, 0
967
+ A, 966, GLN, 0.0086, -0.3747, 0.0003, 0
968
+ A, 967, PRO, 0.0042, -0.3771, 0.0003, 0
969
+ A, 968, LYS, 0.0044, -0.3770, 0.0003, 0
970
+ A, 969, SER, 0.0069, -0.3756, 0.0003, 0
971
+ A, 970, SER, 0.0091, -0.3744, 0.0003, 0
972
+ A, 971, GLN, 0.0112, -0.3732, 0.0004, 0
973
+ A, 972, THR, 0.0115, -0.3730, 0.0004, 0
974
+ A, 973, LYS, 0.0379, -0.3583, 0.0008, 0
975
+ A, 974, SER, 0.0806, -0.3345, 0.0018, 0
976
+ A, 975, CYS, 0.0875, -0.3307, 0.0019, 0
977
+ A, 976, GLN, 0.0372, -0.3587, 0.0008, 0
978
+ A, 977, SER, 0.0158, -0.3706, 0.0004, 0
979
+ A, 978, GLN, 0.0078, -0.3751, 0.0003, 0
980
+ A, 979, PRO, 0.0065, -0.3759, 0.0003, 0
981
+ A, 980, SER, 0.0045, -0.3770, 0.0003, 0
982
+ A, 981, GLN, 0.0049, -0.3767, 0.0003, 0
983
+ A, 982, THR, 0.0156, -0.3708, 0.0004, 0
984
+ A, 983, LYS, 0.0276, -0.3641, 0.0006, 0
985
+ A, 984, PRO, 0.0345, -0.3602, 0.0007, 0
986
+ A, 985, SER, 0.0948, -0.3266, 0.0022, 0
987
+ A, 986, PRO, 0.0605, -0.3457, 0.0013, 0
988
+ A, 987, CYS, 0.0737, -0.3384, 0.0016, 0
989
+ A, 988, LYS, 0.0432, -0.3554, 0.0009, 0
990
+ A, 989, SER, 0.0109, -0.3734, 0.0004, 0
991
+ A, 990, THR, 0.0091, -0.3744, 0.0003, 0
992
+ A, 991, GLN, 0.0058, -0.3762, 0.0003, 0
993
+ A, 992, PRO, 0.0022, -0.3783, 0.0003, 0
994
+ A, 993, LYS, 0.0063, -0.3759, 0.0003, 0
995
+ A, 994, PRO, 0.0049, -0.3768, 0.0003, 0
996
+ A, 995, SER, 0.0104, -0.3737, 0.0004, 0
997
+ A, 996, GLN, 0.0753, -0.3375, 0.0016, 0
998
+ A, 997, PRO, 0.0229, -0.3667, 0.0005, 0
999
+ A, 998, TRP, 0.1343, -0.3046, 0.0036, 0
1000
+ A, 999, PRO, 0.0489, -0.3522, 0.0010, 0
1001
+ A, 1000, PRO, 0.0197, -0.3685, 0.0005, 0
1002
+ A, 1001, GLN, 0.0317, -0.3618, 0.0007, 0
1003
+ A, 1002, SER, 0.0143, -0.3715, 0.0004, 0
1004
+ A, 1003, LYS, 0.0172, -0.3699, 0.0004, 0
1005
+ A, 1004, PRO, 0.0031, -0.3777, 0.0003, 0
1006
+ A, 1005, SER, 0.0027, -0.3779, 0.0003, 0
1007
+ A, 1006, GLN, 0.0039, -0.3773, 0.0003, 0
1008
+ A, 1007, PRO, 0.0028, -0.3779, 0.0003, 0
1009
+ A, 1008, ARG, 0.0440, -0.3549, 0.0009, 0
1010
+ A, 1009, PRO, 0.0074, -0.3753, 0.0003, 0
1011
+ A, 1010, PRO, 0.0103, -0.3737, 0.0004, 0
1012
+ A, 1011, GLN, 0.0089, -0.3745, 0.0003, 0
1013
+ A, 1012, PRO, 0.0068, -0.3757, 0.0003, 0
1014
+ A, 1013, LYS, 0.0462, -0.3537, 0.0009, 0
1015
+ A, 1014, SER, 0.0092, -0.3743, 0.0003, 0
1016
+ A, 1015, SER, 0.0045, -0.3769, 0.0003, 0
1017
+ A, 1016, SER, 0.0195, -0.3686, 0.0005, 0
1018
+ A, 1017, THR, 0.0217, -0.3674, 0.0005, 0
1019
+ A, 1018, ASN, 0.0350, -0.3600, 0.0007, 0
1020
+ A, 1019, PRO, 0.0214, -0.3675, 0.0005, 0
1021
+ A, 1020, SER, 0.0178, -0.3695, 0.0005, 0
1022
+ A, 1021, GLN, 0.0147, -0.3713, 0.0004, 0
1023
+ A, 1022, ALA, 0.0091, -0.3744, 0.0003, 0
1024
+ A, 1023, LYS, 0.0169, -0.3700, 0.0004, 0
1025
+ A, 1024, ALA, 0.1572, -0.2919, 0.0046, 0
1026
+ A, 1025, HIS, 0.3997, -0.1567, 0.0235, 0
1027
+ A, 1026, HIS, 0.3913, -0.1614, 0.0226, 0
1028
+ A, 1027, SER, 0.0328, -0.3612, 0.0007, 0
1029
+ A, 1028, LYS, 0.0141, -0.3716, 0.0004, 0
1030
+ A, 1029, ALA, 0.0090, -0.3744, 0.0003, 0
1031
+ A, 1030, GLY, 0.0095, -0.3742, 0.0003, 0
1032
+ A, 1031, GLN, 0.0095, -0.3742, 0.0003, 0
1033
+ A, 1032, LYS, 0.0113, -0.3732, 0.0004, 0
1034
+ A, 1033, ARG, 0.0357, -0.3596, 0.0007, 0
1035
+ A, 1034, GLY, 0.0351, -0.3599, 0.0007, 0
1036
+ A, 1035, GLY, 0.0325, -0.3613, 0.0007, 0
1037
+ A, 1036, LYS, 0.0559, -0.3483, 0.0011, 0
1038
+ A, 1037, HIS, 0.0484, -0.3525, 0.0010, 0
binding_pocket_predictions/predict_card6/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: f99ac23
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 65
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_card6/run.log ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [card6.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_card6
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [card6.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [card6.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [card6.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/card6.pdb]
12
+ [INFO] PdbUtils - loading file [../proteins/card6.pdb]
13
+ [INFO] Struct - groups in chain A: 1037
14
+ [INFO] Struct - groups in chain A: 1037
15
+ [INFO] Struct - 1037 groups in chain A
16
+ [INFO] Protein - structure atoms: 8178
17
+ [INFO] Protein - protein atoms: 8046
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 33308
21
+ [INFO] Protein - exposed protein atoms: 6763 of 8046
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [104] elements
24
+ [INFO] SLinkClusterer - clusters: [id:3( 1 ), id:4( 2 ), id:16( 1 ), id:23( 10 ), id:27( 2 ), id:40( 12 ), id:44( 2 ), id:45( 1 ), id:60( 1 ), id:62( 4 ), id:63( 1 ), id:65( 3 ), id:76( 4 ), id:77( 2 ), id:84( 19 ), id:87( 2 ), id:95( 34 ), id:102( 2 ), id:103( 1 )]
25
+ [INFO] SLinkClusterer - clusters together: 104 / 104
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 33308
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 104
29
+ [INFO] PocketPredictor - CLUSTERS: 19
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 7
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 37 points: 34 score: 13.4
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 27 points: 19 score: 5.9
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 25 points: 12 score: 4.9
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 31 points: 10 score: 3.8
35
+ [INFO] PocketPredictor - pocket 5 - surf_atoms: 18 points: 4 score: 1.8
36
+ [INFO] PocketPredictor - pocket 6 - surf_atoms: 14 points: 4 score: 1.7
37
+ [INFO] PocketPredictor - pocket 7 - surf_atoms: 3 points: 3 score: 1.0
38
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/card6.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_card6/visualizations/data/card6.pdb]
39
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 14.310 seconds
40
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_card6]
41
+ [INFO] Console -
42
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 15.874 seconds.
binding_pocket_predictions/predict_card6/visualizations/card6.pdb.pml ADDED
@@ -0,0 +1,84 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/card6.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/card6.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [6376,6316,6326,6327,6342,6344,6367,6368,6369,6370,6371,6373,4316,4572,6381,6382,6383,4556,4557,4558,4560,6379,6420,4372,4370,4345,4346,4347,4383,4306,4308,4310,4312,6291,6292,6289,6315]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.329,0.278,0.702]
62
+ select surf_pocket2, protein and id [5277,5279,5281,5316,3120,3336,5252,5253,5283,5280,5282,5284,3086,3093,3096,3121,3066,3069,2408,3083,2407,3072,3337,3284,2379,2382,3305]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.698,0.361,0.902]
65
+ select surf_pocket3, protein and id [4063,3210,3861,3209,3778,4045,4050,4061,4066,3214,3779,4146,4147,4149,3816,3208,3207,3782,4065,4166,4168,4176,4070,4172,4173]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.702,0.278,0.639]
68
+ select surf_pocket4, protein and id [3697,3705,3709,3896,3897,3898,3899,3656,3684,3882,3883,3722,3724,3877,3710,3713,3717,3718,3719,3652,4257,4258,3967,3968,3971,4259,4256,4242,4252,4260,3014]
69
+ set surface_color, pcol4, surf_pocket4
70
+ set_color pcol5 = [0.902,0.361,0.545]
71
+ select surf_pocket5, protein and id [3737,3763,3766,3741,3743,4890,4892,4947,4946,3765,3731,3732,3735,4949,4950,4953,3696,3704]
72
+ set surface_color, pcol5, surf_pocket5
73
+ set_color pcol6 = [0.702,0.353,0.278]
74
+ select surf_pocket6, protein and id [3669,3672,89,4496,87,88,4468,4506,4507,4477,4478,4481,4498,4497]
75
+ set surface_color, pcol6, surf_pocket6
76
+ set_color pcol7 = [0.902,0.729,0.361]
77
+ select surf_pocket7, protein and id [4434,4533,4545]
78
+ set surface_color, pcol7, surf_pocket7
79
+
80
+
81
+ deselect
82
+
83
+ orient
84
+
binding_pocket_predictions/predict_card6/visualizations/data/card6.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_card6/visualizations/data/card6.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:eac889745ad7c09ecde8a5c7b3694ec479ffab5b87121e53beab9ff3e8c4ee54
3
+ size 417470
binding_pocket_predictions/predict_cfhr5/cfhr5.pdb_predictions.csv ADDED
@@ -0,0 +1,7 @@
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 10.14, 0.545, 115, 54, 24.5136, 2.7275, -9.2712, A_103 A_32 A_33 A_34 A_487 A_489 A_491 A_493 A_494 A_496 A_498 A_499 A_54 A_55 A_56 A_58 A_59 A_60 A_61 A_64 A_65 A_66 A_86, 239 240 241 242 243 244 245 246 247 250 252 256 262 264 267 434 436 437 440 441 447 464 476 484 489 490 513 522 525 528 530 532 534 698 699 825 3848 3850 3862 3864 3878 3888 3889 3891 3895 3899 3902 3916 3921 3937 3939 3941 3942 3946
3
+ pocket2 , 2, 3.08, 0.103, 49, 26, -14.8517, 0.0498, -2.5348, A_235 A_236 A_237 A_239 A_241 A_242 A_243 A_289 A_290 A_310 A_312, 1854 1863 1865 1867 1868 1870 1873 1874 1884 1890 1903 1911 1916 1918 1921 1924 1925 2286 2288 2289 2291 2293 2446 2459 2460 2461
4
+ pocket3 , 3, 1.71, 0.030, 28, 22, 4.1772, -6.2173, 25.1856, A_118 A_142 A_146 A_147 A_148 A_191 A_192 A_193 A_194, 940 1121 1123 1124 1125 1126 1127 1128 1153 1159 1164 1167 1168 1170 1506 1513 1515 1522 1523 1526 1529 1532
5
+ pocket4 , 4, 1.68, 0.028, 26, 28, 28.7210, 6.8004, -18.3366, A_34 A_35 A_485 A_486 A_487 A_499 A_500 A_501 A_502 A_52 A_67, 261 263 264 265 267 275 410 414 544 547 548 3834 3836 3837 3839 3841 3842 3845 3945 3946 3947 3953 3955 3958 3959 3970 3971 3972
6
+ pocket5 , 5, 1.37, 0.016, 20, 16, 22.6598, -3.3130, 4.7371, A_132 A_133 A_134 A_58 A_85 A_86 A_87 A_88, 469 471 688 691 696 701 705 706 710 711 1046 1054 1057 1060 1061 1063
7
+ pocket6 , 6, 1.29, 0.014, 22, 18, -11.4103, 5.8660, 20.6697, A_182 A_183 A_252 A_255 A_256 A_257 A_402 A_404, 1439 1441 1442 1444 1445 1989 1990 1991 1992 2009 2016 2018 2028 2029 2033 3189 3192 3205
binding_pocket_predictions/predict_cfhr5/cfhr5.pdb_residues.csv ADDED
@@ -0,0 +1,570 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.0265, -0.3647, 0.0006, 0
3
+ A, 2, LEU, 0.1263, -0.3090, 0.0033, 0
4
+ A, 3, LEU, 0.1465, -0.2978, 0.0042, 0
5
+ A, 4, LEU, 0.1531, -0.2941, 0.0045, 0
6
+ A, 5, PHE, 0.2234, -0.2550, 0.0083, 0
7
+ A, 6, SER, 0.0327, -0.3612, 0.0007, 0
8
+ A, 7, VAL, 0.0412, -0.3565, 0.0008, 0
9
+ A, 8, ILE, 0.0671, -0.3420, 0.0014, 0
10
+ A, 9, LEU, 0.0757, -0.3373, 0.0016, 0
11
+ A, 10, ILE, 0.0986, -0.3245, 0.0023, 0
12
+ A, 11, SER, 0.0834, -0.3330, 0.0018, 0
13
+ A, 12, TRP, 0.1242, -0.3102, 0.0032, 0
14
+ A, 13, VAL, 0.0568, -0.3478, 0.0012, 0
15
+ A, 14, SER, 0.0395, -0.3574, 0.0008, 0
16
+ A, 15, THR, 0.0263, -0.3648, 0.0006, 0
17
+ A, 16, VAL, 0.0160, -0.3705, 0.0004, 0
18
+ A, 17, GLY, 0.0104, -0.3736, 0.0004, 0
19
+ A, 18, GLY, 0.0128, -0.3723, 0.0004, 0
20
+ A, 19, GLU, 0.0136, -0.3719, 0.0004, 0
21
+ A, 20, GLY, 0.0200, -0.3683, 0.0005, 0
22
+ A, 21, THR, 0.0628, -0.3445, 0.0013, 0
23
+ A, 22, LEU, 0.1612, -0.2896, 0.0048, 0
24
+ A, 23, CYS, 0.1801, -0.2791, 0.0058, 0
25
+ A, 24, ASP, 0.2283, -0.2522, 0.0086, 0
26
+ A, 25, PHE, 0.1908, -0.2731, 0.0063, 0
27
+ A, 26, PRO, 0.1280, -0.3081, 0.0034, 0
28
+ A, 27, LYS, 0.1649, -0.2876, 0.0050, 0
29
+ A, 28, ILE, 0.1945, -0.2711, 0.0065, 0
30
+ A, 29, HIS, 0.2730, -0.2273, 0.0118, 0
31
+ A, 30, HIS, 0.3217, -0.2002, 0.0158, 0
32
+ A, 31, GLY, 0.1516, -0.2950, 0.0044, 0
33
+ A, 32, PHE, 0.6307, -0.0279, 0.0566, 1
34
+ A, 33, LEU, 0.1793, -0.2795, 0.0057, 1
35
+ A, 34, TYR, 1.1145, 0.2417, 0.1723, 1
36
+ A, 35, ASP, 0.4961, -0.1029, 0.0354, 4
37
+ A, 36, GLU, 0.1468, -0.2977, 0.0042, 0
38
+ A, 37, GLU, 0.0322, -0.3615, 0.0007, 0
39
+ A, 38, ASP, 0.1083, -0.3191, 0.0026, 0
40
+ A, 39, TYR, 0.3981, -0.1575, 0.0234, 0
41
+ A, 40, ASN, 0.0744, -0.3380, 0.0016, 0
42
+ A, 41, PRO, 0.0583, -0.3470, 0.0012, 0
43
+ A, 42, PHE, 0.1005, -0.3235, 0.0024, 0
44
+ A, 43, SER, 0.0715, -0.3396, 0.0015, 0
45
+ A, 44, GLN, 0.1291, -0.3075, 0.0034, 0
46
+ A, 45, VAL, 0.1265, -0.3090, 0.0033, 0
47
+ A, 46, PRO, 0.1338, -0.3049, 0.0036, 0
48
+ A, 47, THR, 0.0307, -0.3624, 0.0007, 0
49
+ A, 48, GLY, 0.0183, -0.3693, 0.0005, 0
50
+ A, 49, GLU, 0.1903, -0.2734, 0.0063, 0
51
+ A, 50, VAL, 0.3350, -0.1928, 0.0171, 0
52
+ A, 51, PHE, 0.3960, -0.1587, 0.0231, 0
53
+ A, 52, TYR, 0.8024, 0.0678, 0.0917, 4
54
+ A, 53, TYR, 0.3229, -0.1995, 0.0159, 0
55
+ A, 54, SER, 0.9698, 0.1611, 0.1331, 1
56
+ A, 55, CYS, 1.3395, 0.3672, 0.2362, 1
57
+ A, 56, GLU, 0.7074, 0.0148, 0.0712, 1
58
+ A, 57, TYR, 0.6061, -0.0416, 0.0523, 0
59
+ A, 58, ASN, 0.7450, 0.0358, 0.0790, 1
60
+ A, 59, PHE, 1.3644, 0.3811, 0.2434, 1
61
+ A, 60, VAL, 1.0223, 0.1903, 0.1470, 1
62
+ A, 61, SER, 0.4113, -0.1502, 0.0248, 1
63
+ A, 62, PRO, 0.1331, -0.3053, 0.0036, 0
64
+ A, 63, SER, 0.2401, -0.2456, 0.0094, 0
65
+ A, 64, LYS, 0.7725, 0.0511, 0.0850, 1
66
+ A, 65, SER, 1.0655, 0.2144, 0.1587, 1
67
+ A, 66, PHE, 2.1158, 0.7999, 0.4399, 1
68
+ A, 67, TRP, 1.1012, 0.2343, 0.1685, 4
69
+ A, 68, THR, 0.3049, -0.2095, 0.0144, 0
70
+ A, 69, ARG, 0.3060, -0.2089, 0.0145, 0
71
+ A, 70, ILE, 0.0610, -0.3455, 0.0013, 0
72
+ A, 71, THR, 0.0667, -0.3423, 0.0014, 0
73
+ A, 72, CYS, 0.1108, -0.3177, 0.0027, 0
74
+ A, 73, THR, 0.1285, -0.3078, 0.0034, 0
75
+ A, 74, GLU, 0.0498, -0.3517, 0.0010, 0
76
+ A, 75, GLU, 0.1795, -0.2794, 0.0057, 0
77
+ A, 76, GLY, 0.2006, -0.2676, 0.0069, 0
78
+ A, 77, TRP, 0.2580, -0.2356, 0.0107, 0
79
+ A, 78, SER, 0.1096, -0.3184, 0.0027, 0
80
+ A, 79, PRO, 0.1994, -0.2683, 0.0068, 0
81
+ A, 80, THR, 0.1812, -0.2785, 0.0058, 0
82
+ A, 81, PRO, 0.1270, -0.3087, 0.0033, 0
83
+ A, 82, LYS, 0.2545, -0.2376, 0.0104, 0
84
+ A, 83, CYS, 0.2497, -0.2403, 0.0101, 0
85
+ A, 84, LEU, 0.1728, -0.2831, 0.0054, 0
86
+ A, 85, ARG, 0.4781, -0.1130, 0.0330, 5
87
+ A, 86, MET, 1.4537, 0.4308, 0.2695, 1
88
+ A, 87, CYS, 0.4563, -0.1251, 0.0302, 5
89
+ A, 88, SER, 0.8278, 0.0820, 0.0977, 5
90
+ A, 89, PHE, 0.2553, -0.2371, 0.0105, 0
91
+ A, 90, PRO, 0.4454, -0.1312, 0.0289, 0
92
+ A, 91, PHE, 0.5954, -0.0476, 0.0505, 0
93
+ A, 92, VAL, 0.0985, -0.3245, 0.0023, 0
94
+ A, 93, LYS, 0.7116, 0.0172, 0.0720, 0
95
+ A, 94, ASN, 0.3524, -0.1831, 0.0187, 0
96
+ A, 95, GLY, 0.0222, -0.3671, 0.0005, 0
97
+ A, 96, HIS, 0.0446, -0.3546, 0.0009, 0
98
+ A, 97, SER, 0.0227, -0.3668, 0.0005, 0
99
+ A, 98, GLU, 0.0186, -0.3691, 0.0005, 0
100
+ A, 99, SER, 0.0213, -0.3676, 0.0005, 0
101
+ A, 100, SER, 0.0990, -0.3243, 0.0023, 0
102
+ A, 101, GLY, 0.1737, -0.2826, 0.0054, 0
103
+ A, 102, LEU, 0.1132, -0.3164, 0.0028, 0
104
+ A, 103, ILE, 0.4387, -0.1349, 0.0281, 1
105
+ A, 104, HIS, 0.2002, -0.2678, 0.0069, 0
106
+ A, 105, LEU, 0.1696, -0.2849, 0.0052, 0
107
+ A, 106, GLU, 0.1346, -0.3044, 0.0036, 0
108
+ A, 107, GLY, 0.0113, -0.3732, 0.0004, 0
109
+ A, 108, ASP, 0.0358, -0.3595, 0.0007, 0
110
+ A, 109, THR, 0.0272, -0.3643, 0.0006, 0
111
+ A, 110, VAL, 0.0190, -0.3689, 0.0005, 0
112
+ A, 111, GLN, 0.0256, -0.3652, 0.0006, 0
113
+ A, 112, ILE, 0.0838, -0.3327, 0.0018, 0
114
+ A, 113, ILE, 0.1405, -0.3012, 0.0039, 0
115
+ A, 114, CYS, 0.1565, -0.2922, 0.0046, 0
116
+ A, 115, ASN, 0.1530, -0.2942, 0.0045, 0
117
+ A, 116, THR, 0.2136, -0.2604, 0.0077, 0
118
+ A, 117, GLY, 0.1939, -0.2714, 0.0065, 0
119
+ A, 118, TYR, 0.7467, 0.0367, 0.0794, 3
120
+ A, 119, SER, 0.1609, -0.2898, 0.0048, 0
121
+ A, 120, LEU, 0.1148, -0.3155, 0.0029, 0
122
+ A, 121, GLN, 0.0441, -0.3549, 0.0009, 0
123
+ A, 122, ASN, 0.0284, -0.3636, 0.0006, 0
124
+ A, 123, ASN, 0.0878, -0.3305, 0.0020, 0
125
+ A, 124, GLU, 0.0894, -0.3296, 0.0020, 0
126
+ A, 125, LYS, 0.1111, -0.3175, 0.0027, 0
127
+ A, 126, ASN, 0.0136, -0.3719, 0.0004, 0
128
+ A, 127, ILE, 0.0067, -0.3757, 0.0003, 0
129
+ A, 128, SER, 0.0210, -0.3678, 0.0005, 0
130
+ A, 129, CYS, 0.1984, -0.2689, 0.0068, 0
131
+ A, 130, VAL, 0.1372, -0.3030, 0.0038, 0
132
+ A, 131, GLU, 0.2208, -0.2564, 0.0081, 0
133
+ A, 132, ARG, 0.2594, -0.2349, 0.0108, 5
134
+ A, 133, GLY, 0.2709, -0.2285, 0.0116, 5
135
+ A, 134, TRP, 0.3928, -0.1605, 0.0228, 5
136
+ A, 135, SER, 0.0400, -0.3572, 0.0008, 0
137
+ A, 136, THR, 0.1198, -0.3127, 0.0030, 0
138
+ A, 137, PRO, 0.1821, -0.2780, 0.0059, 0
139
+ A, 138, PRO, 0.2819, -0.2223, 0.0125, 0
140
+ A, 139, ILE, 0.6709, -0.0055, 0.0640, 0
141
+ A, 140, CYS, 0.3277, -0.1968, 0.0164, 0
142
+ A, 141, SER, 0.2065, -0.2643, 0.0072, 0
143
+ A, 142, PHE, 0.6444, -0.0203, 0.0590, 3
144
+ A, 143, THR, 0.0988, -0.3244, 0.0023, 0
145
+ A, 144, LYS, 0.1567, -0.2921, 0.0046, 0
146
+ A, 145, GLY, 0.0347, -0.3601, 0.0007, 0
147
+ A, 146, GLU, 0.2654, -0.2315, 0.0112, 3
148
+ A, 147, CYS, 0.2155, -0.2594, 0.0078, 3
149
+ A, 148, HIS, 0.4348, -0.1371, 0.0276, 3
150
+ A, 149, VAL, 0.1412, -0.3008, 0.0039, 0
151
+ A, 150, PRO, 0.2340, -0.2490, 0.0090, 0
152
+ A, 151, ILE, 0.1099, -0.3182, 0.0027, 0
153
+ A, 152, LEU, 0.1087, -0.3189, 0.0026, 0
154
+ A, 153, GLU, 0.0501, -0.3516, 0.0010, 0
155
+ A, 154, ALA, 0.0105, -0.3736, 0.0004, 0
156
+ A, 155, ASN, 0.0273, -0.3643, 0.0006, 0
157
+ A, 156, VAL, 0.0558, -0.3484, 0.0011, 0
158
+ A, 157, ASP, 0.0799, -0.3349, 0.0017, 0
159
+ A, 158, ALA, 0.0885, -0.3301, 0.0020, 0
160
+ A, 159, GLN, 0.0800, -0.3348, 0.0017, 0
161
+ A, 160, PRO, 0.0942, -0.3270, 0.0021, 0
162
+ A, 161, LYS, 0.0881, -0.3303, 0.0020, 0
163
+ A, 162, LYS, 0.0715, -0.3396, 0.0015, 0
164
+ A, 163, GLU, 0.0118, -0.3729, 0.0004, 0
165
+ A, 164, SER, 0.0139, -0.3717, 0.0004, 0
166
+ A, 165, TYR, 0.0563, -0.3481, 0.0012, 0
167
+ A, 166, LYS, 0.0216, -0.3674, 0.0005, 0
168
+ A, 167, VAL, 0.3430, -0.1883, 0.0178, 0
169
+ A, 168, GLY, 0.2714, -0.2282, 0.0117, 0
170
+ A, 169, ASP, 0.0806, -0.3345, 0.0018, 0
171
+ A, 170, VAL, 0.1995, -0.2683, 0.0068, 0
172
+ A, 171, LEU, 0.0633, -0.3442, 0.0013, 0
173
+ A, 172, LYS, 0.4160, -0.1476, 0.0254, 0
174
+ A, 173, PHE, 0.1683, -0.2856, 0.0052, 0
175
+ A, 174, SER, 0.1905, -0.2733, 0.0063, 0
176
+ A, 175, CYS, 0.2013, -0.2673, 0.0069, 0
177
+ A, 176, ARG, 0.1240, -0.3104, 0.0032, 0
178
+ A, 177, LYS, 0.0815, -0.3341, 0.0018, 0
179
+ A, 178, ASN, 0.0987, -0.3244, 0.0023, 0
180
+ A, 179, LEU, 0.1307, -0.3066, 0.0035, 0
181
+ A, 180, ILE, 0.1687, -0.2854, 0.0052, 0
182
+ A, 181, ARG, 0.1959, -0.2703, 0.0066, 0
183
+ A, 182, VAL, 0.1577, -0.2916, 0.0047, 6
184
+ A, 183, GLY, 0.2545, -0.2376, 0.0104, 6
185
+ A, 184, SER, 0.3129, -0.2050, 0.0151, 0
186
+ A, 185, ASP, 0.4615, -0.1222, 0.0308, 0
187
+ A, 186, SER, 0.2896, -0.2180, 0.0131, 0
188
+ A, 187, VAL, 0.0104, -0.3737, 0.0004, 0
189
+ A, 188, GLN, 0.2604, -0.2343, 0.0108, 0
190
+ A, 189, CYS, 0.3910, -0.1615, 0.0226, 0
191
+ A, 190, TYR, 0.4918, -0.1053, 0.0348, 0
192
+ A, 191, GLN, 0.4841, -0.1096, 0.0338, 3
193
+ A, 192, PHE, 0.7085, 0.0155, 0.0714, 3
194
+ A, 193, GLY, 0.4060, -0.1532, 0.0242, 3
195
+ A, 194, TRP, 0.2884, -0.2187, 0.0130, 3
196
+ A, 195, SER, 0.0363, -0.3592, 0.0007, 0
197
+ A, 196, PRO, 0.2299, -0.2513, 0.0087, 0
198
+ A, 197, ASN, 0.3146, -0.2041, 0.0152, 0
199
+ A, 198, PHE, 0.2373, -0.2472, 0.0092, 0
200
+ A, 199, PRO, 0.1071, -0.3198, 0.0026, 0
201
+ A, 200, THR, 0.0434, -0.3553, 0.0009, 0
202
+ A, 201, CYS, 0.0216, -0.3674, 0.0005, 0
203
+ A, 202, LYS, 0.0348, -0.3601, 0.0007, 0
204
+ A, 203, GLY, 0.0219, -0.3673, 0.0005, 0
205
+ A, 204, GLN, 0.0325, -0.3614, 0.0007, 0
206
+ A, 205, VAL, 0.1098, -0.3183, 0.0027, 0
207
+ A, 206, ARG, 0.0935, -0.3274, 0.0021, 0
208
+ A, 207, SER, 0.1150, -0.3154, 0.0029, 0
209
+ A, 208, CYS, 0.0815, -0.3340, 0.0018, 0
210
+ A, 209, GLY, 0.0829, -0.3332, 0.0018, 0
211
+ A, 210, PRO, 0.1053, -0.3208, 0.0025, 0
212
+ A, 211, PRO, 0.0477, -0.3529, 0.0010, 0
213
+ A, 212, PRO, 0.0866, -0.3312, 0.0019, 0
214
+ A, 213, GLN, 0.0299, -0.3628, 0.0006, 0
215
+ A, 214, LEU, 0.0401, -0.3571, 0.0008, 0
216
+ A, 215, SER, 0.0696, -0.3407, 0.0015, 0
217
+ A, 216, ASN, 0.1019, -0.3227, 0.0024, 0
218
+ A, 217, GLY, 0.0049, -0.3767, 0.0003, 0
219
+ A, 218, GLU, 0.0176, -0.3696, 0.0005, 0
220
+ A, 219, VAL, 0.0112, -0.3732, 0.0004, 0
221
+ A, 220, LYS, 0.0259, -0.3650, 0.0006, 0
222
+ A, 221, GLU, 0.0228, -0.3667, 0.0005, 0
223
+ A, 222, ILE, 0.0395, -0.3575, 0.0008, 0
224
+ A, 223, ARG, 0.0330, -0.3611, 0.0007, 0
225
+ A, 224, LYS, 0.0130, -0.3722, 0.0004, 0
226
+ A, 225, GLU, 0.0151, -0.3711, 0.0004, 0
227
+ A, 226, GLU, 0.0217, -0.3674, 0.0005, 0
228
+ A, 227, TYR, 0.0361, -0.3593, 0.0007, 0
229
+ A, 228, GLY, 0.0444, -0.3547, 0.0009, 0
230
+ A, 229, HIS, 0.1328, -0.3054, 0.0036, 0
231
+ A, 230, ASN, 0.1129, -0.3165, 0.0028, 0
232
+ A, 231, GLU, 0.0323, -0.3614, 0.0007, 0
233
+ A, 232, VAL, 0.0571, -0.3476, 0.0012, 0
234
+ A, 233, VAL, 0.0069, -0.3756, 0.0003, 0
235
+ A, 234, GLU, 0.0402, -0.3571, 0.0008, 0
236
+ A, 235, TYR, 0.0342, -0.3604, 0.0007, 2
237
+ A, 236, ASP, 0.2278, -0.2525, 0.0086, 2
238
+ A, 237, CYS, 0.3073, -0.2082, 0.0146, 2
239
+ A, 238, ASN, 0.2073, -0.2639, 0.0073, 0
240
+ A, 239, PRO, 0.1068, -0.3200, 0.0026, 2
241
+ A, 240, ASN, 0.0574, -0.3474, 0.0012, 0
242
+ A, 241, PHE, 0.4199, -0.1454, 0.0258, 2
243
+ A, 242, ILE, 0.5685, -0.0626, 0.0462, 2
244
+ A, 243, ILE, 0.6675, -0.0074, 0.0633, 2
245
+ A, 244, ASN, 0.6373, -0.0243, 0.0577, 0
246
+ A, 245, GLY, 0.2664, -0.2310, 0.0113, 0
247
+ A, 246, PRO, 0.2133, -0.2605, 0.0077, 0
248
+ A, 247, LYS, 0.3181, -0.2021, 0.0155, 0
249
+ A, 248, LYS, 0.1583, -0.2912, 0.0047, 0
250
+ A, 249, ILE, 0.0000, -0.3795, 0.0002, 0
251
+ A, 250, GLN, 0.0694, -0.3408, 0.0015, 0
252
+ A, 251, CYS, 0.0010, -0.3789, 0.0002, 0
253
+ A, 252, VAL, 0.1732, -0.2829, 0.0054, 6
254
+ A, 253, ASP, 0.0176, -0.3697, 0.0005, 0
255
+ A, 254, GLY, 0.0912, -0.3286, 0.0021, 0
256
+ A, 255, GLU, 0.0835, -0.3329, 0.0018, 6
257
+ A, 256, TRP, 0.1617, -0.2893, 0.0049, 6
258
+ A, 257, THR, 0.2818, -0.2224, 0.0125, 6
259
+ A, 258, THR, 0.1287, -0.3077, 0.0034, 0
260
+ A, 259, LEU, 0.1635, -0.2883, 0.0049, 0
261
+ A, 260, PRO, 0.0618, -0.3450, 0.0013, 0
262
+ A, 261, THR, 0.1420, -0.3003, 0.0040, 0
263
+ A, 262, CYS, 0.1321, -0.3059, 0.0035, 0
264
+ A, 263, VAL, 0.2708, -0.2285, 0.0116, 0
265
+ A, 264, GLU, 0.0779, -0.3360, 0.0017, 0
266
+ A, 265, GLN, 0.2672, -0.2305, 0.0113, 0
267
+ A, 266, VAL, 0.0228, -0.3667, 0.0005, 0
268
+ A, 267, LYS, 0.0349, -0.3600, 0.0007, 0
269
+ A, 268, THR, 0.0746, -0.3379, 0.0016, 0
270
+ A, 269, CYS, 0.0984, -0.3246, 0.0023, 0
271
+ A, 270, GLY, 0.1172, -0.3141, 0.0030, 0
272
+ A, 271, TYR, 0.1620, -0.2892, 0.0049, 0
273
+ A, 272, ILE, 0.1138, -0.3160, 0.0028, 0
274
+ A, 273, PRO, 0.1257, -0.3094, 0.0033, 0
275
+ A, 274, GLU, 0.0709, -0.3400, 0.0015, 0
276
+ A, 275, LEU, 0.0824, -0.3335, 0.0018, 0
277
+ A, 276, GLU, 0.2813, -0.2227, 0.0124, 0
278
+ A, 277, TYR, 0.8850, 0.1138, 0.1114, 0
279
+ A, 278, GLY, 0.0904, -0.3291, 0.0020, 0
280
+ A, 279, TYR, 0.2768, -0.2252, 0.0121, 0
281
+ A, 280, VAL, 0.0931, -0.3275, 0.0021, 0
282
+ A, 281, GLN, 0.0659, -0.3428, 0.0014, 0
283
+ A, 282, PRO, 0.0312, -0.3620, 0.0007, 0
284
+ A, 283, SER, 0.0940, -0.3271, 0.0021, 0
285
+ A, 284, VAL, 0.0532, -0.3498, 0.0011, 0
286
+ A, 285, PRO, 0.0744, -0.3380, 0.0016, 0
287
+ A, 286, PRO, 0.0379, -0.3584, 0.0008, 0
288
+ A, 287, TYR, 0.0970, -0.3254, 0.0022, 0
289
+ A, 288, GLN, 0.0377, -0.3584, 0.0008, 0
290
+ A, 289, HIS, 0.5238, -0.0875, 0.0394, 2
291
+ A, 290, GLY, 0.1639, -0.2881, 0.0050, 2
292
+ A, 291, VAL, 0.0882, -0.3303, 0.0020, 0
293
+ A, 292, SER, 0.0820, -0.3338, 0.0018, 0
294
+ A, 293, VAL, 0.0364, -0.3591, 0.0008, 0
295
+ A, 294, GLU, 0.0398, -0.3573, 0.0008, 0
296
+ A, 295, VAL, 0.0577, -0.3473, 0.0012, 0
297
+ A, 296, ASN, 0.1484, -0.2967, 0.0043, 0
298
+ A, 297, CYS, 0.2002, -0.2679, 0.0069, 0
299
+ A, 298, ARG, 0.2551, -0.2373, 0.0105, 0
300
+ A, 299, ASN, 0.2081, -0.2635, 0.0073, 0
301
+ A, 300, GLU, 0.1020, -0.3226, 0.0024, 0
302
+ A, 301, TYR, 0.9988, 0.1773, 0.1406, 0
303
+ A, 302, ALA, 0.2639, -0.2324, 0.0111, 0
304
+ A, 303, MET, 0.3627, -0.1773, 0.0197, 0
305
+ A, 304, ILE, 0.3374, -0.1914, 0.0173, 0
306
+ A, 305, GLY, 0.3029, -0.2106, 0.0142, 0
307
+ A, 306, ASN, 0.1579, -0.2914, 0.0047, 0
308
+ A, 307, ASN, 0.0656, -0.3429, 0.0014, 0
309
+ A, 308, MET, 0.0544, -0.3491, 0.0011, 0
310
+ A, 309, ILE, 0.0518, -0.3506, 0.0011, 0
311
+ A, 310, THR, 0.1570, -0.2920, 0.0046, 2
312
+ A, 311, CYS, 0.1261, -0.3092, 0.0033, 0
313
+ A, 312, ILE, 0.3738, -0.1711, 0.0208, 2
314
+ A, 313, ASN, 0.2095, -0.2627, 0.0074, 0
315
+ A, 314, GLY, 0.0891, -0.3298, 0.0020, 0
316
+ A, 315, ILE, 0.0787, -0.3356, 0.0017, 0
317
+ A, 316, TRP, 0.0812, -0.3342, 0.0018, 0
318
+ A, 317, THR, 0.0699, -0.3405, 0.0015, 0
319
+ A, 318, GLU, 0.0394, -0.3575, 0.0008, 0
320
+ A, 319, LEU, 0.0874, -0.3307, 0.0019, 0
321
+ A, 320, PRO, 0.0414, -0.3564, 0.0008, 0
322
+ A, 321, MET, 0.2179, -0.2580, 0.0079, 0
323
+ A, 322, CYS, 0.2365, -0.2476, 0.0092, 0
324
+ A, 323, VAL, 0.2390, -0.2462, 0.0093, 0
325
+ A, 324, ALA, 0.5899, -0.0506, 0.0497, 0
326
+ A, 325, THR, 0.1205, -0.3123, 0.0031, 0
327
+ A, 326, HIS, 0.3079, -0.2078, 0.0146, 0
328
+ A, 327, GLN, 0.6115, -0.0386, 0.0532, 0
329
+ A, 328, LEU, 0.1197, -0.3127, 0.0030, 0
330
+ A, 329, LYS, 0.0500, -0.3516, 0.0010, 0
331
+ A, 330, ARG, 0.0634, -0.3441, 0.0013, 0
332
+ A, 331, CYS, 0.0420, -0.3561, 0.0009, 0
333
+ A, 332, LYS, 0.0650, -0.3432, 0.0014, 0
334
+ A, 333, ILE, 0.2081, -0.2634, 0.0073, 0
335
+ A, 334, ALA, 0.0722, -0.3392, 0.0015, 0
336
+ A, 335, GLY, 0.0627, -0.3445, 0.0013, 0
337
+ A, 336, VAL, 0.1600, -0.2903, 0.0048, 0
338
+ A, 337, ASN, 0.0512, -0.3509, 0.0010, 0
339
+ A, 338, ILE, 0.2069, -0.2641, 0.0073, 0
340
+ A, 339, LYS, 0.1901, -0.2735, 0.0063, 0
341
+ A, 340, THR, 0.2733, -0.2271, 0.0118, 0
342
+ A, 341, LEU, 0.1020, -0.3226, 0.0024, 0
343
+ A, 342, LEU, 0.2579, -0.2357, 0.0107, 0
344
+ A, 343, LYS, 0.0933, -0.3275, 0.0021, 0
345
+ A, 344, LEU, 0.3012, -0.2116, 0.0141, 0
346
+ A, 345, SER, 0.1374, -0.3029, 0.0038, 0
347
+ A, 346, GLY, 0.0225, -0.3669, 0.0005, 0
348
+ A, 347, LYS, 0.0838, -0.3328, 0.0018, 0
349
+ A, 348, GLU, 0.0200, -0.3683, 0.0005, 0
350
+ A, 349, PHE, 0.1170, -0.3143, 0.0029, 0
351
+ A, 350, ASN, 0.0388, -0.3578, 0.0008, 0
352
+ A, 351, HIS, 0.3124, -0.2054, 0.0150, 0
353
+ A, 352, ASN, 0.3895, -0.1624, 0.0224, 0
354
+ A, 353, SER, 0.1100, -0.3181, 0.0027, 0
355
+ A, 354, ARG, 0.3560, -0.1810, 0.0190, 0
356
+ A, 355, ILE, 0.3396, -0.1902, 0.0175, 0
357
+ A, 356, ARG, 0.4075, -0.1523, 0.0244, 0
358
+ A, 357, TYR, 0.2573, -0.2360, 0.0106, 0
359
+ A, 358, ARG, 0.1825, -0.2777, 0.0059, 0
360
+ A, 359, CYS, 0.0722, -0.3392, 0.0015, 0
361
+ A, 360, SER, 0.1076, -0.3195, 0.0026, 0
362
+ A, 361, ASP, 0.0828, -0.3333, 0.0018, 0
363
+ A, 362, ILE, 0.0655, -0.3430, 0.0014, 0
364
+ A, 363, PHE, 0.1905, -0.2733, 0.0063, 0
365
+ A, 364, ARG, 0.0793, -0.3353, 0.0017, 0
366
+ A, 365, TYR, 0.3027, -0.2107, 0.0142, 0
367
+ A, 366, ARG, 0.1685, -0.2855, 0.0052, 0
368
+ A, 367, HIS, 0.1091, -0.3186, 0.0027, 0
369
+ A, 368, SER, 0.0280, -0.3639, 0.0006, 0
370
+ A, 369, VAL, 0.1490, -0.2964, 0.0043, 0
371
+ A, 370, CYS, 0.1092, -0.3186, 0.0027, 0
372
+ A, 371, ILE, 0.2947, -0.2152, 0.0135, 0
373
+ A, 372, ASN, 0.0632, -0.3442, 0.0013, 0
374
+ A, 373, GLY, 0.0407, -0.3568, 0.0008, 0
375
+ A, 374, LYS, 0.0359, -0.3595, 0.0007, 0
376
+ A, 375, TRP, 0.0483, -0.3526, 0.0010, 0
377
+ A, 376, ASN, 0.1867, -0.2754, 0.0061, 0
378
+ A, 377, PRO, 0.0358, -0.3595, 0.0007, 0
379
+ A, 378, GLU, 0.0455, -0.3541, 0.0009, 0
380
+ A, 379, VAL, 0.1334, -0.3051, 0.0036, 0
381
+ A, 380, ASP, 0.0536, -0.3496, 0.0011, 0
382
+ A, 381, CYS, 0.0216, -0.3674, 0.0005, 0
383
+ A, 382, THR, 0.0269, -0.3645, 0.0006, 0
384
+ A, 383, GLU, 0.0230, -0.3666, 0.0005, 0
385
+ A, 384, LYS, 0.0138, -0.3718, 0.0004, 0
386
+ A, 385, ARG, 0.0315, -0.3619, 0.0007, 0
387
+ A, 386, GLU, 0.2784, -0.2243, 0.0122, 0
388
+ A, 387, GLN, 0.1033, -0.3219, 0.0024, 0
389
+ A, 388, PHE, 0.5741, -0.0595, 0.0471, 0
390
+ A, 389, CYS, 0.2006, -0.2677, 0.0069, 0
391
+ A, 390, PRO, 0.1409, -0.3009, 0.0039, 0
392
+ A, 391, PRO, 0.0833, -0.3330, 0.0018, 0
393
+ A, 392, PRO, 0.0143, -0.3715, 0.0004, 0
394
+ A, 393, PRO, 0.0038, -0.3773, 0.0003, 0
395
+ A, 394, GLN, 0.2168, -0.2586, 0.0079, 0
396
+ A, 395, ILE, 0.1119, -0.3171, 0.0028, 0
397
+ A, 396, PRO, 0.4724, -0.1161, 0.0322, 0
398
+ A, 397, ASN, 0.4090, -0.1515, 0.0246, 0
399
+ A, 398, ALA, 0.0316, -0.3618, 0.0007, 0
400
+ A, 399, GLN, 0.1246, -0.3100, 0.0032, 0
401
+ A, 400, ASN, 0.1430, -0.2998, 0.0040, 0
402
+ A, 401, MET, 0.0819, -0.3338, 0.0018, 0
403
+ A, 402, THR, 0.3318, -0.1945, 0.0168, 6
404
+ A, 403, THR, 0.2947, -0.2152, 0.0135, 0
405
+ A, 404, THR, 0.3588, -0.1795, 0.0193, 6
406
+ A, 405, VAL, 0.0779, -0.3361, 0.0017, 0
407
+ A, 406, ASN, 0.5040, -0.0985, 0.0365, 0
408
+ A, 407, TYR, 0.2355, -0.2482, 0.0091, 0
409
+ A, 408, GLN, 0.0858, -0.3316, 0.0019, 0
410
+ A, 409, ASP, 0.0194, -0.3686, 0.0005, 0
411
+ A, 410, GLY, 0.0083, -0.3749, 0.0003, 0
412
+ A, 411, GLU, 0.0860, -0.3315, 0.0019, 0
413
+ A, 412, LYS, 0.2999, -0.2123, 0.0140, 0
414
+ A, 413, VAL, 0.2532, -0.2383, 0.0103, 0
415
+ A, 414, ALA, 0.4280, -0.1409, 0.0268, 0
416
+ A, 415, VAL, 0.5784, -0.0571, 0.0478, 0
417
+ A, 416, LEU, 0.7209, 0.0224, 0.0740, 0
418
+ A, 417, CYS, 0.5023, -0.0995, 0.0362, 0
419
+ A, 418, LYS, 0.1224, -0.3112, 0.0032, 0
420
+ A, 419, GLU, 0.0396, -0.3574, 0.0008, 0
421
+ A, 420, ASN, 0.1014, -0.3229, 0.0024, 0
422
+ A, 421, TYR, 0.5772, -0.0577, 0.0476, 0
423
+ A, 422, LEU, 0.7174, 0.0204, 0.0733, 0
424
+ A, 423, LEU, 0.6350, -0.0255, 0.0574, 0
425
+ A, 424, PRO, 0.1508, -0.2954, 0.0044, 0
426
+ A, 425, GLU, 0.1859, -0.2759, 0.0061, 0
427
+ A, 426, ALA, 0.3386, -0.1907, 0.0174, 0
428
+ A, 427, LYS, 0.1999, -0.2680, 0.0069, 0
429
+ A, 428, GLU, 0.2594, -0.2349, 0.0108, 0
430
+ A, 429, ILE, 0.0009, -0.3790, 0.0002, 0
431
+ A, 430, VAL, 0.0161, -0.3705, 0.0004, 0
432
+ A, 431, CYS, 0.0072, -0.3754, 0.0003, 0
433
+ A, 432, LYS, 0.0108, -0.3734, 0.0004, 0
434
+ A, 433, ASP, 0.0139, -0.3717, 0.0004, 0
435
+ A, 434, GLY, 0.0641, -0.3437, 0.0013, 0
436
+ A, 435, ARG, 0.1421, -0.3002, 0.0040, 0
437
+ A, 436, TRP, 0.2603, -0.2344, 0.0108, 0
438
+ A, 437, GLN, 0.2046, -0.2654, 0.0071, 0
439
+ A, 438, SER, 0.1062, -0.3203, 0.0025, 0
440
+ A, 439, LEU, 0.3816, -0.1668, 0.0216, 0
441
+ A, 440, PRO, 0.1589, -0.2909, 0.0047, 0
442
+ A, 441, ARG, 0.9127, 0.1293, 0.1184, 0
443
+ A, 442, CYS, 0.1659, -0.2870, 0.0051, 0
444
+ A, 443, VAL, 0.1750, -0.2819, 0.0055, 0
445
+ A, 444, GLU, 0.3705, -0.1730, 0.0204, 0
446
+ A, 445, SER, 0.1374, -0.3029, 0.0038, 0
447
+ A, 446, THR, 0.3422, -0.1887, 0.0178, 0
448
+ A, 447, ALA, 0.3272, -0.1971, 0.0163, 0
449
+ A, 448, TYR, 0.3879, -0.1632, 0.0223, 0
450
+ A, 449, CYS, 0.1001, -0.3237, 0.0023, 0
451
+ A, 450, GLY, 0.1071, -0.3197, 0.0026, 0
452
+ A, 451, PRO, 0.1157, -0.3150, 0.0029, 0
453
+ A, 452, PRO, 0.1046, -0.3212, 0.0025, 0
454
+ A, 453, PRO, 0.1028, -0.3221, 0.0024, 0
455
+ A, 454, SER, 0.0681, -0.3415, 0.0014, 0
456
+ A, 455, ILE, 0.0508, -0.3512, 0.0010, 0
457
+ A, 456, ASN, 0.0731, -0.3387, 0.0016, 0
458
+ A, 457, ASN, 0.0837, -0.3328, 0.0018, 0
459
+ A, 458, GLY, 0.0097, -0.3740, 0.0004, 0
460
+ A, 459, ASP, 0.0840, -0.3326, 0.0018, 0
461
+ A, 460, THR, 0.0805, -0.3346, 0.0018, 0
462
+ A, 461, THR, 0.0966, -0.3256, 0.0022, 0
463
+ A, 462, SER, 0.1493, -0.2962, 0.0043, 0
464
+ A, 463, PHE, 0.1654, -0.2873, 0.0050, 0
465
+ A, 464, PRO, 0.0939, -0.3271, 0.0021, 0
466
+ A, 465, LEU, 0.1451, -0.2986, 0.0041, 0
467
+ A, 466, SER, 0.0600, -0.3460, 0.0012, 0
468
+ A, 467, VAL, 0.2780, -0.2245, 0.0122, 0
469
+ A, 468, TYR, 0.1711, -0.2841, 0.0053, 0
470
+ A, 469, PRO, 0.1780, -0.2802, 0.0057, 0
471
+ A, 470, PRO, 0.2272, -0.2528, 0.0085, 0
472
+ A, 471, GLY, 0.1193, -0.3129, 0.0030, 0
473
+ A, 472, SER, 0.1500, -0.2958, 0.0043, 0
474
+ A, 473, THR, 0.1810, -0.2786, 0.0058, 0
475
+ A, 474, VAL, 0.1432, -0.2996, 0.0040, 0
476
+ A, 475, THR, 0.0829, -0.3332, 0.0018, 0
477
+ A, 476, TYR, 0.0837, -0.3328, 0.0018, 0
478
+ A, 477, ARG, 0.1130, -0.3165, 0.0028, 0
479
+ A, 478, CYS, 0.1126, -0.3167, 0.0028, 0
480
+ A, 479, GLN, 0.1642, -0.2880, 0.0050, 0
481
+ A, 480, SER, 0.3163, -0.2031, 0.0154, 0
482
+ A, 481, PHE, 0.5203, -0.0894, 0.0388, 0
483
+ A, 482, TYR, 0.2881, -0.2188, 0.0130, 0
484
+ A, 483, LYS, 0.1466, -0.2978, 0.0042, 0
485
+ A, 484, LEU, 0.1276, -0.3084, 0.0034, 0
486
+ A, 485, GLN, 0.5384, -0.0794, 0.0416, 4
487
+ A, 486, GLY, 0.3645, -0.1763, 0.0199, 4
488
+ A, 487, SER, 0.7765, 0.0533, 0.0860, 1
489
+ A, 488, VAL, 0.1212, -0.3119, 0.0031, 0
490
+ A, 489, THR, 0.6321, -0.0271, 0.0568, 1
491
+ A, 490, VAL, 0.2981, -0.2133, 0.0138, 0
492
+ A, 491, THR, 0.7558, 0.0418, 0.0813, 1
493
+ A, 492, CYS, 0.0327, -0.3612, 0.0007, 0
494
+ A, 493, ARG, 1.7554, 0.5990, 0.3523, 1
495
+ A, 494, ASN, 0.9082, 0.1268, 0.1172, 1
496
+ A, 495, LYS, 0.1211, -0.3120, 0.0031, 0
497
+ A, 496, GLN, 0.5756, -0.0586, 0.0473, 1
498
+ A, 497, TRP, 0.3111, -0.2060, 0.0149, 0
499
+ A, 498, SER, 0.8851, 0.1139, 0.1114, 1
500
+ A, 499, GLU, 0.6816, 0.0005, 0.0661, 1
501
+ A, 500, PRO, 0.1346, -0.3045, 0.0036, 4
502
+ A, 501, PRO, 0.1087, -0.3189, 0.0026, 4
503
+ A, 502, ARG, 0.2901, -0.2178, 0.0132, 4
504
+ A, 503, CYS, 0.0901, -0.3293, 0.0020, 0
505
+ A, 504, LEU, 0.0827, -0.3334, 0.0018, 0
506
+ A, 505, ASP, 0.0782, -0.3359, 0.0017, 0
507
+ A, 506, PRO, 0.1495, -0.2961, 0.0043, 0
508
+ A, 507, CYS, 0.0437, -0.3551, 0.0009, 0
509
+ A, 508, VAL, 0.1420, -0.3003, 0.0040, 0
510
+ A, 509, VAL, 0.0333, -0.3609, 0.0007, 0
511
+ A, 510, SER, 0.0406, -0.3568, 0.0008, 0
512
+ A, 511, GLU, 0.0256, -0.3652, 0.0006, 0
513
+ A, 512, GLU, 0.0067, -0.3757, 0.0003, 0
514
+ A, 513, ASN, 0.0920, -0.3282, 0.0021, 0
515
+ A, 514, MET, 0.0292, -0.3632, 0.0006, 0
516
+ A, 515, ASN, 0.0444, -0.3547, 0.0009, 0
517
+ A, 516, LYS, 0.0643, -0.3436, 0.0013, 0
518
+ A, 517, ASN, 0.0686, -0.3412, 0.0014, 0
519
+ A, 518, ASN, 0.0357, -0.3596, 0.0007, 0
520
+ A, 519, ILE, 0.0250, -0.3655, 0.0006, 0
521
+ A, 520, GLN, 0.0574, -0.3475, 0.0012, 0
522
+ A, 521, LEU, 0.4770, -0.1136, 0.0328, 0
523
+ A, 522, LYS, 0.3400, -0.1900, 0.0176, 0
524
+ A, 523, TRP, 0.4529, -0.1270, 0.0298, 0
525
+ A, 524, ARG, 0.5437, -0.0764, 0.0423, 0
526
+ A, 525, ASN, 0.0321, -0.3616, 0.0007, 0
527
+ A, 526, ASP, 0.0300, -0.3627, 0.0006, 0
528
+ A, 527, GLY, 0.0219, -0.3672, 0.0005, 0
529
+ A, 528, LYS, 0.2444, -0.2433, 0.0097, 0
530
+ A, 529, LEU, 0.6442, -0.0204, 0.0590, 0
531
+ A, 530, TYR, 0.5769, -0.0579, 0.0475, 0
532
+ A, 531, ALA, 0.1544, -0.2934, 0.0045, 0
533
+ A, 532, LYS, 0.0963, -0.3258, 0.0022, 0
534
+ A, 533, THR, 0.0388, -0.3578, 0.0008, 0
535
+ A, 534, GLY, 0.0447, -0.3545, 0.0009, 0
536
+ A, 535, ASP, 0.0803, -0.3347, 0.0017, 0
537
+ A, 536, ALA, 0.4983, -0.1017, 0.0357, 0
538
+ A, 537, VAL, 0.5348, -0.0813, 0.0410, 0
539
+ A, 538, GLU, 0.4370, -0.1359, 0.0279, 0
540
+ A, 539, PHE, 0.5103, -0.0950, 0.0374, 0
541
+ A, 540, GLN, 0.4120, -0.1498, 0.0249, 0
542
+ A, 541, CYS, 0.4541, -0.1263, 0.0299, 0
543
+ A, 542, LYS, 0.1157, -0.3150, 0.0029, 0
544
+ A, 543, PHE, 0.1155, -0.3151, 0.0029, 0
545
+ A, 544, PRO, 0.0468, -0.3534, 0.0009, 0
546
+ A, 545, HIS, 0.1450, -0.2987, 0.0041, 0
547
+ A, 546, LYS, 0.2808, -0.2230, 0.0124, 0
548
+ A, 547, ALA, 0.5897, -0.0508, 0.0496, 0
549
+ A, 548, MET, 0.1238, -0.3105, 0.0032, 0
550
+ A, 549, ILE, 0.0601, -0.3460, 0.0012, 0
551
+ A, 550, SER, 0.0745, -0.3379, 0.0016, 0
552
+ A, 551, SER, 0.0656, -0.3429, 0.0014, 0
553
+ A, 552, PRO, 0.0383, -0.3581, 0.0008, 0
554
+ A, 553, PRO, 0.0901, -0.3292, 0.0020, 0
555
+ A, 554, PHE, 0.6278, -0.0295, 0.0561, 0
556
+ A, 555, ARG, 0.0956, -0.3262, 0.0022, 0
557
+ A, 556, ALA, 0.0554, -0.3486, 0.0011, 0
558
+ A, 557, ILE, 0.0648, -0.3433, 0.0014, 0
559
+ A, 558, CYS, 0.0244, -0.3659, 0.0006, 0
560
+ A, 559, GLN, 0.0267, -0.3646, 0.0006, 0
561
+ A, 560, GLU, 0.0372, -0.3587, 0.0008, 0
562
+ A, 561, GLY, 0.0601, -0.3460, 0.0012, 0
563
+ A, 562, LYS, 0.0490, -0.3522, 0.0010, 0
564
+ A, 563, PHE, 0.0785, -0.3357, 0.0017, 0
565
+ A, 564, GLU, 0.0241, -0.3660, 0.0005, 0
566
+ A, 565, TYR, 0.1049, -0.3210, 0.0025, 0
567
+ A, 566, PRO, 0.0065, -0.3759, 0.0003, 0
568
+ A, 567, ILE, 0.0538, -0.3495, 0.0011, 0
569
+ A, 568, CYS, 0.3251, -0.1983, 0.0161, 0
570
+ A, 569, GLU, 0.0606, -0.3457, 0.0013, 0
binding_pocket_predictions/predict_cfhr5/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: f99ac23
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 65
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_cfhr5/run.log ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [cfhr5.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_cfhr5
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [cfhr5.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [cfhr5.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [cfhr5.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/cfhr5.pdb]
12
+ [INFO] PdbUtils - loading file [../proteins/cfhr5.pdb]
13
+ [INFO] Struct - groups in chain A: 569
14
+ [INFO] Struct - groups in chain A: 569
15
+ [INFO] Struct - 569 groups in chain A
16
+ [INFO] Protein - structure atoms: 4513
17
+ [INFO] Protein - protein atoms: 4433
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 11807
21
+ [INFO] Protein - exposed protein atoms: 3475 of 4433
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [62] elements
24
+ [INFO] SLinkClusterer - clusters: [id:1( 31 ), id:28( 5 ), id:32( 4 ), id:45( 10 ), id:46( 2 ), id:48( 4 ), id:49( 5 ), id:61( 1 )]
25
+ [INFO] SLinkClusterer - clusters together: 62 / 62
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 11807
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 62
29
+ [INFO] PocketPredictor - CLUSTERS: 8
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 6
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 54 points: 31 score: 10.1
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 26 points: 10 score: 3.1
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 22 points: 4 score: 1.7
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 28 points: 5 score: 1.7
35
+ [INFO] PocketPredictor - pocket 5 - surf_atoms: 16 points: 5 score: 1.4
36
+ [INFO] PocketPredictor - pocket 6 - surf_atoms: 18 points: 4 score: 1.3
37
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/cfhr5.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_cfhr5/visualizations/data/cfhr5.pdb]
38
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 11.148 seconds
39
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_cfhr5]
40
+ [INFO] Console -
41
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 12.587 seconds.
binding_pocket_predictions/predict_cfhr5/visualizations/cfhr5.pdb.pml ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/cfhr5.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/cfhr5.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [441,3895,447,476,3891,530,532,534,3921,436,240,242,243,244,245,246,247,3850,3937,3939,3942,267,3946,3941,264,262,3848,437,440,490,522,525,528,513,239,241,250,252,256,434,464,698,699,3902,825,484,489,3878,3864,3862,3888,3889,3916,3899]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.365,0.278,0.702]
62
+ select surf_pocket2, protein and id [1868,1863,1865,1870,1874,1867,1854,2293,2291,2446,1884,1890,2459,2461,2460,1911,1916,1918,1921,1924,1903,1873,1925,2288,2286,2289]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.792,0.361,0.902]
65
+ select surf_pocket3, protein and id [1125,1127,1128,1167,1168,1164,1153,1159,1170,1126,1513,1515,1522,1523,1506,940,1121,1123,1124,1532,1526,1529]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.702,0.278,0.533]
68
+ select surf_pocket4, protein and id [275,3837,3839,414,263,265,544,547,548,261,410,264,3841,3842,3845,3955,3836,3959,3970,3971,3972,3953,3958,3834,267,3945,3946,3947]
69
+ set surface_color, pcol4, surf_pocket4
70
+ set_color pcol5 = [0.902,0.361,0.361]
71
+ select surf_pocket5, protein and id [1054,1057,1060,1046,1061,701,705,706,710,1063,696,469,471,688,691,711]
72
+ set surface_color, pcol5, surf_pocket5
73
+ set_color pcol6 = [0.702,0.533,0.278]
74
+ select surf_pocket6, protein and id [1439,1441,1442,1444,1445,1991,3189,3192,2029,2033,2016,2018,2028,3205,1989,1992,1990,2009]
75
+ set surface_color, pcol6, surf_pocket6
76
+
77
+
78
+ deselect
79
+
80
+ orient
81
+
binding_pocket_predictions/predict_cfhr5/visualizations/data/cfhr5.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_cfhr5/visualizations/data/cfhr5.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:3a947c559eb3a2b4681e1ea837ee91f6835a2c96f5f04a6e11ae252dc823b69d
3
+ size 154378
binding_pocket_predictions/predict_dnmt3a/dnmt3a.pdb_predictions.csv ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 8.44, 0.450, 122, 56, 7.1994, 2.2335, -15.4207, A_640 A_641 A_642 A_645 A_664 A_665 A_666 A_669 A_707 A_708 A_709 A_710 A_711 A_714 A_716 A_756 A_758 A_792 A_832 A_834 A_835 A_890 A_891 A_892 A_893, 4947 4948 4950 4956 4957 4959 4964 4986 5132 5133 5140 5144 5169 5464 5465 5467 5472 5474 5475 5477 5479 5481 5484 5486 5488 5494 5514 5516 5531 5880 5894 6153 6156 6477 6479 6492 6494 6495 6496 6501 6502 6960 6962 6964 6965 6966 6967 6968 6971 6973 6985 6986 6987 6988 6990 6991
3
+ pocket2 , 2, 5.18, 0.240, 44, 31, -17.8513, -16.6348, -14.1786, A_300 A_303 A_306 A_330 A_333 A_335 A_337 A_362 A_364, 2240 2260 2262 2263 2265 2266 2267 2291 2293 2294 2295 2296 2297 2298 2300 2301 2493 2495 2496 2524 2526 2534 2537 2539 2556 2750 2751 2752 2763 2766 2767
4
+ pocket3 , 3, 3.42, 0.123, 32, 18, -7.2259, 3.1693, 17.9805, A_554 A_556 A_585 A_586 A_601 A_625 A_626 A_627 A_628 A_629 A_907, 4259 4272 4273 4488 4489 4494 4498 4625 4627 4829 4836 4840 4842 4844 4846 4858 4859 7104
5
+ pocket4 , 4, 3.08, 0.103, 49, 26, -4.9912, -8.7208, 0.7912, A_606 A_609 A_610 A_612 A_615 A_620 A_622 A_775 A_776 A_778 A_796 A_797 A_798 A_799 A_800 A_801 A_802, 4665 4691 4692 4693 4700 4701 4703 4719 4746 4788 4789 4804 4805 6027 6032 6049 6197 6202 6210 6215 6221 6222 6225 6228 6231 6240
6
+ pocket5 , 5, 2.69, 0.080, 38, 19, 5.6822, -10.7792, 4.0422, A_620 A_621 A_623 A_742 A_751 A_753 A_773 A_774 A_797, 4784 4786 4790 4793 4794 4796 4817 5749 5750 5753 5823 5845 5849 5851 6009 6016 6017 6021 6204
7
+ pocket6 , 6, 2.29, 0.058, 32, 12, -17.0345, 11.6922, 25.7535, A_567 A_571 A_574 A_575 A_578 A_581 A_582 A_584 A_592, 4358 4378 4379 4397 4399 4428 4429 4455 4463 4481 4539 4541
8
+ pocket7 , 7, 1.18, 0.010, 29, 19, 6.7549, -0.5137, 13.5640, A_626 A_630 A_632 A_633 A_635 A_702 A_749 A_750 A_908 A_909, 4837 4838 4864 4880 4883 4885 4886 4893 4911 4914 5434 5435 5436 5802 5805 5816 7109 7123 7125
9
+ pocket8 , 8, 1.12, 0.008, 28, 18, -3.0695, 14.3497, 11.6944, A_531 A_532 A_533 A_551 A_553 A_554 A_555 A_911 A_912, 4089 4093 4094 4095 4096 4105 4106 4108 4234 4246 4254 4256 4258 4260 4265 7136 7137 7143
binding_pocket_predictions/predict_dnmt3a/dnmt3a.pdb_residues.csv ADDED
@@ -0,0 +1,913 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ chain, residue_label, residue_name, score, zscore, probability, pocket
2
+ A, 1, MET, 0.0371, -0.3588, 0.0008, 0
3
+ A, 2, PRO, 0.0148, -0.3712, 0.0004, 0
4
+ A, 3, ALA, 0.0207, -0.3679, 0.0005, 0
5
+ A, 4, MET, 0.0242, -0.3660, 0.0006, 0
6
+ A, 5, PRO, 0.0423, -0.3559, 0.0009, 0
7
+ A, 6, SER, 0.0351, -0.3599, 0.0007, 0
8
+ A, 7, SER, 0.0383, -0.3581, 0.0008, 0
9
+ A, 8, GLY, 0.0065, -0.3759, 0.0003, 0
10
+ A, 9, PRO, 0.0049, -0.3767, 0.0003, 0
11
+ A, 10, GLY, 0.0057, -0.3763, 0.0003, 0
12
+ A, 11, ASP, 0.0094, -0.3742, 0.0003, 0
13
+ A, 12, THR, 0.0081, -0.3750, 0.0003, 0
14
+ A, 13, SER, 0.0135, -0.3720, 0.0004, 0
15
+ A, 14, SER, 0.0108, -0.3734, 0.0004, 0
16
+ A, 15, SER, 0.0109, -0.3734, 0.0004, 0
17
+ A, 16, ALA, 0.0056, -0.3763, 0.0003, 0
18
+ A, 17, ALA, 0.0055, -0.3764, 0.0003, 0
19
+ A, 18, GLU, 0.0055, -0.3764, 0.0003, 0
20
+ A, 19, ARG, 0.0055, -0.3764, 0.0003, 0
21
+ A, 20, GLU, 0.0045, -0.3769, 0.0003, 0
22
+ A, 21, GLU, 0.0048, -0.3768, 0.0003, 0
23
+ A, 22, ASP, 0.0124, -0.3726, 0.0004, 0
24
+ A, 23, ARG, 0.0148, -0.3712, 0.0004, 0
25
+ A, 24, LYS, 0.0157, -0.3707, 0.0004, 0
26
+ A, 25, ASP, 0.0104, -0.3737, 0.0004, 0
27
+ A, 26, GLY, 0.0036, -0.3774, 0.0003, 0
28
+ A, 27, GLU, 0.0107, -0.3735, 0.0004, 0
29
+ A, 28, GLU, 0.0011, -0.3789, 0.0002, 0
30
+ A, 29, GLN, 0.0070, -0.3755, 0.0003, 0
31
+ A, 30, GLU, 0.0006, -0.3791, 0.0002, 0
32
+ A, 31, GLU, 0.0056, -0.3763, 0.0003, 0
33
+ A, 32, PRO, 0.0211, -0.3677, 0.0005, 0
34
+ A, 33, ARG, 0.0304, -0.3625, 0.0006, 0
35
+ A, 34, GLY, 0.0298, -0.3629, 0.0006, 0
36
+ A, 35, LYS, 0.0321, -0.3616, 0.0007, 0
37
+ A, 36, GLU, 0.0052, -0.3765, 0.0003, 0
38
+ A, 37, GLU, 0.0025, -0.3780, 0.0003, 0
39
+ A, 38, ARG, 0.0036, -0.3775, 0.0003, 0
40
+ A, 39, GLN, 0.0028, -0.3779, 0.0003, 0
41
+ A, 40, GLU, 0.0045, -0.3769, 0.0003, 0
42
+ A, 41, PRO, 0.0173, -0.3698, 0.0005, 0
43
+ A, 42, SER, 0.0264, -0.3648, 0.0006, 0
44
+ A, 43, THR, 0.0237, -0.3663, 0.0005, 0
45
+ A, 44, THR, 0.0119, -0.3728, 0.0004, 0
46
+ A, 45, ALA, 0.0112, -0.3732, 0.0004, 0
47
+ A, 46, ARG, 0.0179, -0.3695, 0.0005, 0
48
+ A, 47, LYS, 0.0126, -0.3724, 0.0004, 0
49
+ A, 48, VAL, 0.0138, -0.3718, 0.0004, 0
50
+ A, 49, GLY, 0.0082, -0.3749, 0.0003, 0
51
+ A, 50, ARG, 0.0166, -0.3702, 0.0004, 0
52
+ A, 51, PRO, 0.0181, -0.3694, 0.0005, 0
53
+ A, 52, GLY, 0.0205, -0.3680, 0.0005, 0
54
+ A, 53, ARG, 0.0275, -0.3642, 0.0006, 0
55
+ A, 54, LYS, 0.0182, -0.3693, 0.0005, 0
56
+ A, 55, ARG, 0.0249, -0.3656, 0.0006, 0
57
+ A, 56, LYS, 0.0191, -0.3688, 0.0005, 0
58
+ A, 57, HIS, 0.0170, -0.3700, 0.0004, 0
59
+ A, 58, PRO, 0.0125, -0.3725, 0.0004, 0
60
+ A, 59, PRO, 0.0058, -0.3762, 0.0003, 0
61
+ A, 60, VAL, 0.0083, -0.3748, 0.0003, 0
62
+ A, 61, GLU, 0.0056, -0.3764, 0.0003, 0
63
+ A, 62, SER, 0.0046, -0.3769, 0.0003, 0
64
+ A, 63, GLY, 0.0018, -0.3785, 0.0003, 0
65
+ A, 64, ASP, 0.0022, -0.3783, 0.0003, 0
66
+ A, 65, THR, 0.0070, -0.3755, 0.0003, 0
67
+ A, 66, PRO, 0.0069, -0.3756, 0.0003, 0
68
+ A, 67, LYS, 0.0062, -0.3760, 0.0003, 0
69
+ A, 68, ASP, 0.0014, -0.3787, 0.0002, 0
70
+ A, 69, PRO, 0.0062, -0.3760, 0.0003, 0
71
+ A, 70, ALA, 0.0081, -0.3750, 0.0003, 0
72
+ A, 71, VAL, 0.0248, -0.3656, 0.0006, 0
73
+ A, 72, ILE, 0.0373, -0.3587, 0.0008, 0
74
+ A, 73, SER, 0.0120, -0.3728, 0.0004, 0
75
+ A, 74, LYS, 0.0162, -0.3704, 0.0004, 0
76
+ A, 75, SER, 0.0110, -0.3733, 0.0004, 0
77
+ A, 76, PRO, 0.0121, -0.3727, 0.0004, 0
78
+ A, 77, SER, 0.0138, -0.3718, 0.0004, 0
79
+ A, 78, MET, 0.0408, -0.3567, 0.0008, 0
80
+ A, 79, ALA, 0.0129, -0.3723, 0.0004, 0
81
+ A, 80, GLN, 0.0121, -0.3727, 0.0004, 0
82
+ A, 81, ASP, 0.0028, -0.3779, 0.0003, 0
83
+ A, 82, SER, 0.0045, -0.3770, 0.0003, 0
84
+ A, 83, GLY, 0.0041, -0.3772, 0.0003, 0
85
+ A, 84, ALA, 0.0039, -0.3773, 0.0003, 0
86
+ A, 85, SER, 0.0029, -0.3779, 0.0003, 0
87
+ A, 86, GLU, 0.0053, -0.3765, 0.0003, 0
88
+ A, 87, LEU, 0.0150, -0.3711, 0.0004, 0
89
+ A, 88, LEU, 0.0171, -0.3699, 0.0004, 0
90
+ A, 89, PRO, 0.0133, -0.3720, 0.0004, 0
91
+ A, 90, ASN, 0.0063, -0.3759, 0.0003, 0
92
+ A, 91, GLY, 0.0028, -0.3779, 0.0003, 0
93
+ A, 92, ASP, 0.0041, -0.3772, 0.0003, 0
94
+ A, 93, LEU, 0.0047, -0.3769, 0.0003, 0
95
+ A, 94, GLU, 0.0073, -0.3754, 0.0003, 0
96
+ A, 95, LYS, 0.0153, -0.3709, 0.0004, 0
97
+ A, 96, ARG, 0.0140, -0.3717, 0.0004, 0
98
+ A, 97, SER, 0.0040, -0.3772, 0.0003, 0
99
+ A, 98, GLU, 0.0839, -0.3327, 0.0018, 0
100
+ A, 99, PRO, 0.0017, -0.3785, 0.0003, 0
101
+ A, 100, GLN, 0.0028, -0.3779, 0.0003, 0
102
+ A, 101, PRO, 0.0022, -0.3782, 0.0003, 0
103
+ A, 102, GLU, 0.0021, -0.3783, 0.0003, 0
104
+ A, 103, GLU, 0.0044, -0.3770, 0.0003, 0
105
+ A, 104, GLY, 0.0054, -0.3764, 0.0003, 0
106
+ A, 105, SER, 0.0112, -0.3732, 0.0004, 0
107
+ A, 106, PRO, 0.0160, -0.3705, 0.0004, 0
108
+ A, 107, ALA, 0.0222, -0.3671, 0.0005, 0
109
+ A, 108, GLY, 0.0198, -0.3684, 0.0005, 0
110
+ A, 109, GLY, 0.0177, -0.3696, 0.0005, 0
111
+ A, 110, GLN, 0.0185, -0.3691, 0.0005, 0
112
+ A, 111, LYS, 0.0222, -0.3671, 0.0005, 0
113
+ A, 112, GLY, 0.0243, -0.3659, 0.0006, 0
114
+ A, 113, GLY, 0.0255, -0.3652, 0.0006, 0
115
+ A, 114, ALA, 0.0143, -0.3715, 0.0004, 0
116
+ A, 115, PRO, 0.0041, -0.3772, 0.0003, 0
117
+ A, 116, ALA, 0.0018, -0.3785, 0.0003, 0
118
+ A, 117, GLU, 0.0015, -0.3786, 0.0003, 0
119
+ A, 118, GLY, 0.0008, -0.3790, 0.0002, 0
120
+ A, 119, GLU, 0.0062, -0.3760, 0.0003, 0
121
+ A, 120, GLY, 0.0064, -0.3759, 0.0003, 0
122
+ A, 121, ALA, 0.0067, -0.3757, 0.0003, 0
123
+ A, 122, ALA, 0.0060, -0.3761, 0.0003, 0
124
+ A, 123, GLU, 0.0063, -0.3759, 0.0003, 0
125
+ A, 124, THR, 0.0119, -0.3728, 0.0004, 0
126
+ A, 125, LEU, 0.0149, -0.3711, 0.0004, 0
127
+ A, 126, PRO, 0.0075, -0.3753, 0.0003, 0
128
+ A, 127, GLU, 0.0131, -0.3722, 0.0004, 0
129
+ A, 128, ALA, 0.0066, -0.3758, 0.0003, 0
130
+ A, 129, SER, 0.0141, -0.3716, 0.0004, 0
131
+ A, 130, ARG, 0.0200, -0.3683, 0.0005, 0
132
+ A, 131, ALA, 0.0159, -0.3706, 0.0004, 0
133
+ A, 132, VAL, 0.0122, -0.3727, 0.0004, 0
134
+ A, 133, GLU, 0.0108, -0.3734, 0.0004, 0
135
+ A, 134, ASN, 0.0476, -0.3529, 0.0010, 0
136
+ A, 135, GLY, 0.1281, -0.3081, 0.0034, 0
137
+ A, 136, CYS, 0.1998, -0.2681, 0.0068, 0
138
+ A, 137, CYS, 0.1581, -0.2914, 0.0047, 0
139
+ A, 138, THR, 0.0847, -0.3323, 0.0019, 0
140
+ A, 139, PRO, 0.0137, -0.3718, 0.0004, 0
141
+ A, 140, LYS, 0.0030, -0.3778, 0.0003, 0
142
+ A, 141, GLU, 0.0081, -0.3749, 0.0003, 0
143
+ A, 142, GLY, 0.0224, -0.3670, 0.0005, 0
144
+ A, 143, ARG, 0.0401, -0.3571, 0.0008, 0
145
+ A, 144, GLY, 0.0317, -0.3618, 0.0007, 0
146
+ A, 145, ALA, 0.0168, -0.3701, 0.0004, 0
147
+ A, 146, PRO, 0.0086, -0.3747, 0.0003, 0
148
+ A, 147, ALA, 0.0031, -0.3777, 0.0003, 0
149
+ A, 148, GLU, 0.0058, -0.3762, 0.0003, 0
150
+ A, 149, ALA, 0.0083, -0.3748, 0.0003, 0
151
+ A, 150, GLY, 0.0082, -0.3749, 0.0003, 0
152
+ A, 151, LYS, 0.0076, -0.3752, 0.0003, 0
153
+ A, 152, GLU, 0.0042, -0.3771, 0.0003, 0
154
+ A, 153, GLN, 0.0067, -0.3757, 0.0003, 0
155
+ A, 154, LYS, 0.0062, -0.3760, 0.0003, 0
156
+ A, 155, GLU, 0.0022, -0.3782, 0.0003, 0
157
+ A, 156, THR, 0.0014, -0.3787, 0.0002, 0
158
+ A, 157, ASN, 0.0110, -0.3733, 0.0004, 0
159
+ A, 158, ILE, 0.0062, -0.3760, 0.0003, 0
160
+ A, 159, GLU, 0.0150, -0.3711, 0.0004, 0
161
+ A, 160, SER, 0.0209, -0.3678, 0.0005, 0
162
+ A, 161, MET, 0.0414, -0.3564, 0.0008, 0
163
+ A, 162, LYS, 0.0264, -0.3647, 0.0006, 0
164
+ A, 163, MET, 0.1767, -0.2809, 0.0056, 0
165
+ A, 164, GLU, 0.0113, -0.3732, 0.0004, 0
166
+ A, 165, GLY, 0.0068, -0.3757, 0.0003, 0
167
+ A, 166, SER, 0.0091, -0.3744, 0.0003, 0
168
+ A, 167, ARG, 0.0395, -0.3574, 0.0008, 0
169
+ A, 168, GLY, 0.0362, -0.3593, 0.0007, 0
170
+ A, 169, ARG, 0.0441, -0.3549, 0.0009, 0
171
+ A, 170, LEU, 0.0192, -0.3688, 0.0005, 0
172
+ A, 171, ARG, 0.0481, -0.3527, 0.0010, 0
173
+ A, 172, GLY, 0.0513, -0.3508, 0.0010, 0
174
+ A, 173, GLY, 0.0836, -0.3329, 0.0018, 0
175
+ A, 174, LEU, 0.3939, -0.1599, 0.0229, 0
176
+ A, 175, GLY, 0.5718, -0.0608, 0.0467, 0
177
+ A, 176, TRP, 1.4961, 0.4545, 0.2815, 0
178
+ A, 177, GLU, 0.1214, -0.3118, 0.0031, 0
179
+ A, 178, SER, 0.5084, -0.0961, 0.0371, 0
180
+ A, 179, SER, 1.2454, 0.3147, 0.2092, 0
181
+ A, 180, LEU, 0.2910, -0.2173, 0.0132, 0
182
+ A, 181, ARG, 1.5833, 0.5031, 0.3057, 0
183
+ A, 182, GLN, 1.3419, 0.3685, 0.2369, 0
184
+ A, 183, ARG, 1.5660, 0.4934, 0.3010, 0
185
+ A, 184, PRO, 2.3703, 0.9417, 0.4956, 0
186
+ A, 185, MET, 2.1139, 0.7988, 0.4395, 0
187
+ A, 186, PRO, 0.3028, -0.2107, 0.0142, 0
188
+ A, 187, ARG, 0.2653, -0.2316, 0.0112, 0
189
+ A, 188, LEU, 0.0948, -0.3266, 0.0022, 0
190
+ A, 189, THR, 0.0639, -0.3439, 0.0013, 0
191
+ A, 190, PHE, 0.5204, -0.0894, 0.0388, 0
192
+ A, 191, GLN, 0.6195, -0.0341, 0.0546, 0
193
+ A, 192, ALA, 0.4367, -0.1361, 0.0279, 0
194
+ A, 193, GLY, 0.0729, -0.3388, 0.0016, 0
195
+ A, 194, ASP, 0.0634, -0.3441, 0.0013, 0
196
+ A, 195, PRO, 0.0790, -0.3354, 0.0017, 0
197
+ A, 196, TYR, 0.2288, -0.2519, 0.0086, 0
198
+ A, 197, TYR, 0.1253, -0.3096, 0.0033, 0
199
+ A, 198, ILE, 0.2813, -0.2227, 0.0124, 0
200
+ A, 199, SER, 0.0770, -0.3365, 0.0017, 0
201
+ A, 200, LYS, 0.0450, -0.3544, 0.0009, 0
202
+ A, 201, ARG, 0.0212, -0.3677, 0.0005, 0
203
+ A, 202, LYS, 0.1075, -0.3196, 0.0026, 0
204
+ A, 203, ARG, 0.2732, -0.2272, 0.0118, 0
205
+ A, 204, ASP, 0.0092, -0.3743, 0.0003, 0
206
+ A, 205, GLU, 0.0133, -0.3720, 0.0004, 0
207
+ A, 206, TRP, 0.5857, -0.0530, 0.0490, 0
208
+ A, 207, LEU, 0.2763, -0.2255, 0.0120, 0
209
+ A, 208, ALA, 0.0627, -0.3445, 0.0013, 0
210
+ A, 209, ARG, 0.1928, -0.2720, 0.0065, 0
211
+ A, 210, TRP, 0.4332, -0.1380, 0.0274, 0
212
+ A, 211, LYS, 0.0827, -0.3334, 0.0018, 0
213
+ A, 212, ARG, 0.0261, -0.3649, 0.0006, 0
214
+ A, 213, GLU, 0.0845, -0.3324, 0.0019, 0
215
+ A, 214, ALA, 0.0726, -0.3390, 0.0015, 0
216
+ A, 215, GLU, 0.0169, -0.3700, 0.0004, 0
217
+ A, 216, LYS, 0.0147, -0.3713, 0.0004, 0
218
+ A, 217, LYS, 0.0883, -0.3302, 0.0020, 0
219
+ A, 218, ALA, 0.0170, -0.3700, 0.0004, 0
220
+ A, 219, LYS, 0.0391, -0.3577, 0.0008, 0
221
+ A, 220, VAL, 0.0961, -0.3259, 0.0022, 0
222
+ A, 221, ILE, 0.0515, -0.3508, 0.0010, 0
223
+ A, 222, ALA, 0.0367, -0.3590, 0.0008, 0
224
+ A, 223, GLY, 0.0355, -0.3597, 0.0007, 0
225
+ A, 224, MET, 0.1008, -0.3233, 0.0024, 0
226
+ A, 225, ASN, 0.0226, -0.3669, 0.0005, 0
227
+ A, 226, ALA, 0.0118, -0.3729, 0.0004, 0
228
+ A, 227, VAL, 0.0230, -0.3666, 0.0005, 0
229
+ A, 228, GLU, 0.0109, -0.3734, 0.0004, 0
230
+ A, 229, GLU, 0.0026, -0.3780, 0.0003, 0
231
+ A, 230, ASN, 0.0028, -0.3779, 0.0003, 0
232
+ A, 231, GLN, 0.0068, -0.3757, 0.0003, 0
233
+ A, 232, GLY, 0.0037, -0.3774, 0.0003, 0
234
+ A, 233, PRO, 0.0044, -0.3770, 0.0003, 0
235
+ A, 234, GLY, 0.0040, -0.3772, 0.0003, 0
236
+ A, 235, GLU, 0.0103, -0.3737, 0.0004, 0
237
+ A, 236, SER, 0.0106, -0.3736, 0.0004, 0
238
+ A, 237, GLN, 0.0033, -0.3776, 0.0003, 0
239
+ A, 238, LYS, 0.0041, -0.3772, 0.0003, 0
240
+ A, 239, VAL, 0.0038, -0.3773, 0.0003, 0
241
+ A, 240, GLU, 0.0029, -0.3778, 0.0003, 0
242
+ A, 241, GLU, 0.0013, -0.3788, 0.0002, 0
243
+ A, 242, ALA, 0.0010, -0.3789, 0.0002, 0
244
+ A, 243, SER, 0.0038, -0.3773, 0.0003, 0
245
+ A, 244, PRO, 0.0049, -0.3768, 0.0003, 0
246
+ A, 245, PRO, 0.0165, -0.3703, 0.0004, 0
247
+ A, 246, ALA, 0.0087, -0.3746, 0.0003, 0
248
+ A, 247, VAL, 0.0145, -0.3714, 0.0004, 0
249
+ A, 248, GLN, 0.0079, -0.3750, 0.0003, 0
250
+ A, 249, GLN, 0.0176, -0.3697, 0.0005, 0
251
+ A, 250, PRO, 0.0268, -0.3645, 0.0006, 0
252
+ A, 251, THR, 0.0295, -0.3630, 0.0006, 0
253
+ A, 252, ASP, 0.0200, -0.3683, 0.0005, 0
254
+ A, 253, PRO, 0.0043, -0.3770, 0.0003, 0
255
+ A, 254, ALA, 0.0091, -0.3744, 0.0003, 0
256
+ A, 255, SER, 0.0159, -0.3706, 0.0004, 0
257
+ A, 256, PRO, 0.0084, -0.3748, 0.0003, 0
258
+ A, 257, THR, 0.0178, -0.3696, 0.0005, 0
259
+ A, 258, VAL, 0.0286, -0.3635, 0.0006, 0
260
+ A, 259, ALA, 0.0186, -0.3691, 0.0005, 0
261
+ A, 260, THR, 0.0228, -0.3668, 0.0005, 0
262
+ A, 261, THR, 0.0291, -0.3633, 0.0006, 0
263
+ A, 262, PRO, 0.0626, -0.3446, 0.0013, 0
264
+ A, 263, GLU, 0.0162, -0.3704, 0.0004, 0
265
+ A, 264, PRO, 0.0045, -0.3769, 0.0003, 0
266
+ A, 265, VAL, 0.0045, -0.3769, 0.0003, 0
267
+ A, 266, GLY, 0.0026, -0.3780, 0.0003, 0
268
+ A, 267, SER, 0.0024, -0.3781, 0.0003, 0
269
+ A, 268, ASP, 0.0093, -0.3743, 0.0003, 0
270
+ A, 269, ALA, 0.0076, -0.3752, 0.0003, 0
271
+ A, 270, GLY, 0.0074, -0.3754, 0.0003, 0
272
+ A, 271, ASP, 0.0094, -0.3742, 0.0003, 0
273
+ A, 272, LYS, 0.0071, -0.3755, 0.0003, 0
274
+ A, 273, ASN, 0.0062, -0.3760, 0.0003, 0
275
+ A, 274, ALA, 0.0050, -0.3767, 0.0003, 0
276
+ A, 275, THR, 0.0053, -0.3765, 0.0003, 0
277
+ A, 276, LYS, 0.0048, -0.3768, 0.0003, 0
278
+ A, 277, ALA, 0.0135, -0.3719, 0.0004, 0
279
+ A, 278, GLY, 0.0148, -0.3712, 0.0004, 0
280
+ A, 279, ASP, 0.6203, -0.0337, 0.0547, 0
281
+ A, 280, ASP, 0.2664, -0.2309, 0.0113, 0
282
+ A, 281, GLU, 0.1944, -0.2711, 0.0065, 0
283
+ A, 282, PRO, 0.3071, -0.2083, 0.0146, 0
284
+ A, 283, GLU, 0.2792, -0.2238, 0.0123, 0
285
+ A, 284, TYR, 0.3218, -0.2001, 0.0159, 0
286
+ A, 285, GLU, 0.2999, -0.2123, 0.0140, 0
287
+ A, 286, ASP, 0.2190, -0.2574, 0.0080, 0
288
+ A, 287, GLY, 0.0438, -0.3551, 0.0009, 0
289
+ A, 288, ARG, 0.1800, -0.2791, 0.0058, 0
290
+ A, 289, GLY, 0.2632, -0.2327, 0.0110, 0
291
+ A, 290, PHE, 0.6627, -0.0101, 0.0624, 0
292
+ A, 291, GLY, 0.3054, -0.2093, 0.0144, 0
293
+ A, 292, ILE, 0.4938, -0.1042, 0.0351, 0
294
+ A, 293, GLY, 0.3920, -0.1610, 0.0227, 0
295
+ A, 294, GLU, 0.5641, -0.0650, 0.0455, 0
296
+ A, 295, LEU, 0.1788, -0.2798, 0.0057, 0
297
+ A, 296, VAL, 0.0875, -0.3307, 0.0019, 0
298
+ A, 297, TRP, 0.0000, -0.3795, 0.0002, 0
299
+ A, 298, GLY, 0.5140, -0.0929, 0.0379, 0
300
+ A, 299, LYS, 0.3865, -0.1640, 0.0221, 0
301
+ A, 300, LEU, 1.6242, 0.5259, 0.3169, 2
302
+ A, 301, ARG, 0.1789, -0.2797, 0.0057, 0
303
+ A, 302, GLY, 0.3161, -0.2033, 0.0153, 0
304
+ A, 303, PHE, 2.2837, 0.8935, 0.4775, 2
305
+ A, 304, SER, 1.0651, 0.2142, 0.1586, 0
306
+ A, 305, TRP, 0.4230, -0.1437, 0.0262, 0
307
+ A, 306, TRP, 1.7846, 0.6153, 0.3597, 2
308
+ A, 307, PRO, 0.4761, -0.1141, 0.0327, 0
309
+ A, 308, GLY, 0.0000, -0.3795, 0.0002, 0
310
+ A, 309, ARG, 0.4942, -0.1040, 0.0351, 0
311
+ A, 310, ILE, 0.3220, -0.2000, 0.0159, 0
312
+ A, 311, VAL, 0.4212, -0.1447, 0.0260, 0
313
+ A, 312, SER, 0.2762, -0.2255, 0.0120, 0
314
+ A, 313, TRP, 0.8442, 0.0911, 0.1015, 0
315
+ A, 314, TRP, 1.2987, 0.3444, 0.2245, 0
316
+ A, 315, MET, 0.9993, 0.1775, 0.1407, 0
317
+ A, 316, THR, 0.2332, -0.2495, 0.0089, 0
318
+ A, 317, GLY, 0.1726, -0.2832, 0.0054, 0
319
+ A, 318, ARG, 0.1934, -0.2716, 0.0065, 0
320
+ A, 319, SER, 0.1311, -0.3064, 0.0035, 0
321
+ A, 320, ARG, 0.4312, -0.1391, 0.0272, 0
322
+ A, 321, ALA, 0.2980, -0.2134, 0.0138, 0
323
+ A, 322, ALA, 0.2360, -0.2479, 0.0091, 0
324
+ A, 323, GLU, 0.2602, -0.2344, 0.0108, 0
325
+ A, 324, GLY, 0.1213, -0.3119, 0.0031, 0
326
+ A, 325, THR, 0.2387, -0.2464, 0.0093, 0
327
+ A, 326, ARG, 0.2050, -0.2652, 0.0072, 0
328
+ A, 327, TRP, 0.0657, -0.3429, 0.0014, 0
329
+ A, 328, VAL, 0.0000, -0.3795, 0.0002, 0
330
+ A, 329, MET, 0.6019, -0.0440, 0.0516, 0
331
+ A, 330, TRP, 1.8046, 0.6264, 0.3648, 2
332
+ A, 331, PHE, 1.1267, 0.2486, 0.1757, 0
333
+ A, 332, GLY, 0.2800, -0.2234, 0.0123, 0
334
+ A, 333, ASP, 1.5050, 0.4594, 0.2841, 2
335
+ A, 334, GLY, 0.4001, -0.1564, 0.0236, 0
336
+ A, 335, LYS, 0.7843, 0.0577, 0.0877, 2
337
+ A, 336, PHE, 0.2545, -0.2376, 0.0104, 0
338
+ A, 337, SER, 0.1221, -0.3114, 0.0031, 2
339
+ A, 338, VAL, 0.2481, -0.2412, 0.0100, 0
340
+ A, 339, VAL, 0.1613, -0.2895, 0.0048, 0
341
+ A, 340, CYS, 0.2399, -0.2457, 0.0094, 0
342
+ A, 341, VAL, 0.2133, -0.2606, 0.0076, 0
343
+ A, 342, GLU, 0.0648, -0.3434, 0.0013, 0
344
+ A, 343, LYS, 0.2490, -0.2407, 0.0100, 0
345
+ A, 344, LEU, 0.1910, -0.2730, 0.0064, 0
346
+ A, 345, MET, 0.2598, -0.2346, 0.0108, 0
347
+ A, 346, PRO, 0.5315, -0.0832, 0.0405, 0
348
+ A, 347, LEU, 0.1475, -0.2972, 0.0042, 0
349
+ A, 348, SER, 0.2912, -0.2172, 0.0133, 0
350
+ A, 349, SER, 0.1593, -0.2907, 0.0047, 0
351
+ A, 350, PHE, 0.1658, -0.2870, 0.0050, 0
352
+ A, 351, CYS, 0.1914, -0.2727, 0.0064, 0
353
+ A, 352, SER, 0.2334, -0.2493, 0.0090, 0
354
+ A, 353, ALA, 0.1283, -0.3080, 0.0034, 0
355
+ A, 354, PHE, 0.3039, -0.2101, 0.0143, 0
356
+ A, 355, HIS, 0.4382, -0.1352, 0.0280, 0
357
+ A, 356, GLN, 0.3292, -0.1960, 0.0165, 0
358
+ A, 357, ALA, 0.0698, -0.3406, 0.0015, 0
359
+ A, 358, THR, 0.3051, -0.2094, 0.0144, 0
360
+ A, 359, TYR, 0.2732, -0.2272, 0.0118, 0
361
+ A, 360, ASN, 0.1827, -0.2776, 0.0059, 0
362
+ A, 361, LYS, 0.0662, -0.3426, 0.0014, 0
363
+ A, 362, GLN, 0.4962, -0.1029, 0.0354, 2
364
+ A, 363, PRO, 0.2711, -0.2283, 0.0116, 0
365
+ A, 364, MET, 0.9859, 0.1701, 0.1372, 2
366
+ A, 365, TYR, 0.1342, -0.3047, 0.0036, 0
367
+ A, 366, ARG, 0.1761, -0.2813, 0.0056, 0
368
+ A, 367, LYS, 0.2950, -0.2150, 0.0136, 0
369
+ A, 368, ALA, 0.0288, -0.3634, 0.0006, 0
370
+ A, 369, ILE, 0.0000, -0.3795, 0.0002, 0
371
+ A, 370, TYR, 0.3827, -0.1661, 0.0217, 0
372
+ A, 371, GLU, 0.3857, -0.1645, 0.0220, 0
373
+ A, 372, VAL, 0.0064, -0.3759, 0.0003, 0
374
+ A, 373, LEU, 0.1444, -0.2990, 0.0041, 0
375
+ A, 374, GLN, 0.3537, -0.1823, 0.0188, 0
376
+ A, 375, VAL, 0.1231, -0.3109, 0.0032, 0
377
+ A, 376, ALA, 0.0040, -0.3772, 0.0003, 0
378
+ A, 377, SER, 0.2058, -0.2648, 0.0072, 0
379
+ A, 378, SER, 0.0904, -0.3291, 0.0020, 0
380
+ A, 379, ARG, 0.0744, -0.3380, 0.0016, 0
381
+ A, 380, ALA, 0.0237, -0.3663, 0.0005, 0
382
+ A, 381, GLY, 0.0283, -0.3637, 0.0006, 0
383
+ A, 382, LYS, 0.1776, -0.2805, 0.0056, 0
384
+ A, 383, LEU, 0.2362, -0.2478, 0.0091, 0
385
+ A, 384, PHE, 0.4048, -0.1538, 0.0241, 0
386
+ A, 385, PRO, 0.3747, -0.1706, 0.0209, 0
387
+ A, 386, VAL, 0.4420, -0.1331, 0.0285, 0
388
+ A, 387, CYS, 0.1991, -0.2685, 0.0068, 0
389
+ A, 388, HIS, 0.0576, -0.3474, 0.0012, 0
390
+ A, 389, ASP, 0.1227, -0.3111, 0.0032, 0
391
+ A, 390, SER, 0.0097, -0.3740, 0.0004, 0
392
+ A, 391, ASP, 0.0151, -0.3710, 0.0004, 0
393
+ A, 392, GLU, 0.0098, -0.3740, 0.0004, 0
394
+ A, 393, SER, 0.0071, -0.3755, 0.0003, 0
395
+ A, 394, ASP, 0.0132, -0.3721, 0.0004, 0
396
+ A, 395, THR, 0.1272, -0.3086, 0.0033, 0
397
+ A, 396, ALA, 0.1220, -0.3114, 0.0031, 0
398
+ A, 397, LYS, 0.0750, -0.3377, 0.0016, 0
399
+ A, 398, ALA, 0.1164, -0.3146, 0.0029, 0
400
+ A, 399, VAL, 0.3016, -0.2114, 0.0141, 0
401
+ A, 400, GLU, 0.1589, -0.2909, 0.0047, 0
402
+ A, 401, VAL, 0.1740, -0.2825, 0.0054, 0
403
+ A, 402, GLN, 0.3869, -0.1638, 0.0222, 0
404
+ A, 403, ASN, 0.2568, -0.2363, 0.0106, 0
405
+ A, 404, LYS, 0.2716, -0.2281, 0.0117, 0
406
+ A, 405, PRO, 0.1196, -0.3128, 0.0030, 0
407
+ A, 406, MET, 0.2606, -0.2342, 0.0109, 0
408
+ A, 407, ILE, 0.2774, -0.2248, 0.0121, 0
409
+ A, 408, GLU, 0.0723, -0.3391, 0.0015, 0
410
+ A, 409, TRP, 0.0383, -0.3581, 0.0008, 0
411
+ A, 410, ALA, 0.0749, -0.3377, 0.0016, 0
412
+ A, 411, LEU, 0.2291, -0.2517, 0.0087, 0
413
+ A, 412, GLY, 0.0933, -0.3275, 0.0021, 0
414
+ A, 413, GLY, 0.0936, -0.3273, 0.0021, 0
415
+ A, 414, PHE, 0.0592, -0.3464, 0.0012, 0
416
+ A, 415, GLN, 0.0507, -0.3512, 0.0010, 0
417
+ A, 416, PRO, 0.0376, -0.3585, 0.0008, 0
418
+ A, 417, SER, 0.0428, -0.3556, 0.0009, 0
419
+ A, 418, GLY, 0.0554, -0.3486, 0.0011, 0
420
+ A, 419, PRO, 0.2661, -0.2311, 0.0113, 0
421
+ A, 420, LYS, 0.0632, -0.3442, 0.0013, 0
422
+ A, 421, GLY, 0.0344, -0.3603, 0.0007, 0
423
+ A, 422, LEU, 0.1762, -0.2812, 0.0056, 0
424
+ A, 423, GLU, 0.2076, -0.2637, 0.0073, 0
425
+ A, 424, PRO, 0.1527, -0.2944, 0.0044, 0
426
+ A, 425, PRO, 0.0164, -0.3703, 0.0004, 0
427
+ A, 426, GLU, 0.0184, -0.3692, 0.0005, 0
428
+ A, 427, GLU, 0.0972, -0.3253, 0.0022, 0
429
+ A, 428, GLU, 0.4609, -0.1226, 0.0307, 0
430
+ A, 429, LYS, 0.2131, -0.2607, 0.0076, 0
431
+ A, 430, ASN, 0.1713, -0.2840, 0.0053, 0
432
+ A, 431, PRO, 0.7498, 0.0385, 0.0800, 0
433
+ A, 432, TYR, 1.1625, 0.2685, 0.1857, 0
434
+ A, 433, LYS, 0.1296, -0.3072, 0.0034, 0
435
+ A, 434, GLU, 0.0635, -0.3441, 0.0013, 0
436
+ A, 435, VAL, 0.8161, 0.0754, 0.0949, 0
437
+ A, 436, TYR, 1.0429, 0.2019, 0.1524, 0
438
+ A, 437, THR, 0.4070, -0.1526, 0.0243, 0
439
+ A, 438, ASP, 0.3762, -0.1698, 0.0210, 0
440
+ A, 439, MET, 0.6432, -0.0209, 0.0588, 0
441
+ A, 440, TRP, 0.7939, 0.0631, 0.0898, 0
442
+ A, 441, VAL, 0.1003, -0.3236, 0.0023, 0
443
+ A, 442, GLU, 0.0834, -0.3329, 0.0018, 0
444
+ A, 443, PRO, 0.0319, -0.3617, 0.0007, 0
445
+ A, 444, GLU, 0.0012, -0.3788, 0.0002, 0
446
+ A, 445, ALA, 0.0036, -0.3775, 0.0003, 0
447
+ A, 446, ALA, 0.0094, -0.3742, 0.0003, 0
448
+ A, 447, ALA, 0.0273, -0.3642, 0.0006, 0
449
+ A, 448, TYR, 0.0470, -0.3532, 0.0010, 0
450
+ A, 449, ALA, 0.0166, -0.3702, 0.0004, 0
451
+ A, 450, PRO, 0.0075, -0.3753, 0.0003, 0
452
+ A, 451, PRO, 0.0040, -0.3772, 0.0003, 0
453
+ A, 452, PRO, 0.0052, -0.3766, 0.0003, 0
454
+ A, 453, PRO, 0.0190, -0.3689, 0.0005, 0
455
+ A, 454, ALA, 0.0204, -0.3681, 0.0005, 0
456
+ A, 455, LYS, 0.0241, -0.3660, 0.0005, 0
457
+ A, 456, LYS, 0.0240, -0.3661, 0.0005, 0
458
+ A, 457, PRO, 0.0144, -0.3714, 0.0004, 0
459
+ A, 458, ARG, 0.0209, -0.3678, 0.0005, 0
460
+ A, 459, LYS, 0.0290, -0.3633, 0.0006, 0
461
+ A, 460, SER, 0.0165, -0.3703, 0.0004, 0
462
+ A, 461, THR, 0.0142, -0.3715, 0.0004, 0
463
+ A, 462, ALA, 0.0048, -0.3768, 0.0003, 0
464
+ A, 463, GLU, 0.0013, -0.3787, 0.0002, 0
465
+ A, 464, LYS, 0.0030, -0.3778, 0.0003, 0
466
+ A, 465, PRO, 0.0244, -0.3659, 0.0006, 0
467
+ A, 466, LYS, 0.0073, -0.3754, 0.0003, 0
468
+ A, 467, VAL, 0.0169, -0.3700, 0.0004, 0
469
+ A, 468, LYS, 0.4743, -0.1151, 0.0325, 0
470
+ A, 469, GLU, 0.3594, -0.1791, 0.0194, 0
471
+ A, 470, ILE, 0.0657, -0.3428, 0.0014, 0
472
+ A, 471, ILE, 0.5835, -0.0542, 0.0486, 0
473
+ A, 472, ASP, 0.0186, -0.3691, 0.0005, 0
474
+ A, 473, GLU, 0.2875, -0.2192, 0.0129, 0
475
+ A, 474, ARG, 0.0363, -0.3592, 0.0007, 0
476
+ A, 475, THR, 0.0259, -0.3650, 0.0006, 0
477
+ A, 476, ARG, 0.7990, 0.0659, 0.0909, 0
478
+ A, 477, GLU, 0.0779, -0.3361, 0.0017, 0
479
+ A, 478, ARG, 0.1010, -0.3231, 0.0024, 0
480
+ A, 479, LEU, 0.0194, -0.3686, 0.0005, 0
481
+ A, 480, VAL, 0.0157, -0.3707, 0.0004, 0
482
+ A, 481, TYR, 0.2435, -0.2437, 0.0097, 0
483
+ A, 482, GLU, 0.1128, -0.3166, 0.0028, 0
484
+ A, 483, VAL, 0.2385, -0.2465, 0.0093, 0
485
+ A, 484, ARG, 0.2316, -0.2504, 0.0088, 0
486
+ A, 485, GLN, 0.1687, -0.2854, 0.0052, 0
487
+ A, 486, LYS, 0.0394, -0.3575, 0.0008, 0
488
+ A, 487, CYS, 0.1185, -0.3134, 0.0030, 0
489
+ A, 488, ARG, 0.1431, -0.2997, 0.0040, 0
490
+ A, 489, ASN, 0.2199, -0.2569, 0.0081, 0
491
+ A, 490, ILE, 0.2282, -0.2523, 0.0086, 0
492
+ A, 491, GLU, 0.0623, -0.3448, 0.0013, 0
493
+ A, 492, ASP, 0.0107, -0.3735, 0.0004, 0
494
+ A, 493, ILE, 0.0035, -0.3775, 0.0003, 0
495
+ A, 494, CYS, 0.0521, -0.3504, 0.0011, 0
496
+ A, 495, ILE, 0.0000, -0.3795, 0.0002, 0
497
+ A, 496, SER, 1.3547, 0.3757, 0.2406, 0
498
+ A, 497, CYS, 1.0809, 0.2230, 0.1629, 0
499
+ A, 498, GLY, 0.1565, -0.2922, 0.0046, 0
500
+ A, 499, SER, 0.4923, -0.1051, 0.0349, 0
501
+ A, 500, LEU, 0.0303, -0.3626, 0.0006, 0
502
+ A, 501, ASN, 0.3957, -0.1589, 0.0231, 0
503
+ A, 502, VAL, 0.0074, -0.3753, 0.0003, 0
504
+ A, 503, THR, 0.1175, -0.3140, 0.0030, 0
505
+ A, 504, LEU, 0.1787, -0.2798, 0.0057, 0
506
+ A, 505, GLU, 0.2258, -0.2536, 0.0084, 0
507
+ A, 506, HIS, 0.3084, -0.2076, 0.0147, 0
508
+ A, 507, PRO, 0.1466, -0.2977, 0.0042, 0
509
+ A, 508, LEU, 0.4448, -0.1315, 0.0288, 0
510
+ A, 509, PHE, 0.0000, -0.3795, 0.0002, 0
511
+ A, 510, VAL, 0.1607, -0.2899, 0.0048, 0
512
+ A, 511, GLY, 0.0156, -0.3708, 0.0004, 0
513
+ A, 512, GLY, 0.0009, -0.3789, 0.0002, 0
514
+ A, 513, MET, 0.2042, -0.2657, 0.0071, 0
515
+ A, 514, CYS, 0.6207, -0.0335, 0.0548, 0
516
+ A, 515, GLN, 0.4678, -0.1187, 0.0316, 0
517
+ A, 516, ASN, 1.3000, 0.3452, 0.2249, 0
518
+ A, 517, CYS, 1.0444, 0.2027, 0.1528, 0
519
+ A, 518, LYS, 0.5038, -0.0987, 0.0364, 0
520
+ A, 519, ASN, 0.4434, -0.1323, 0.0286, 0
521
+ A, 520, CYS, 2.2080, 0.8513, 0.4610, 0
522
+ A, 521, PHE, 0.8193, 0.0772, 0.0957, 0
523
+ A, 522, LEU, 0.1334, -0.3051, 0.0036, 0
524
+ A, 523, GLU, 1.1011, 0.2343, 0.1685, 0
525
+ A, 524, CYS, 1.4292, 0.4172, 0.2623, 0
526
+ A, 525, ALA, 0.5128, -0.0936, 0.0377, 0
527
+ A, 526, TYR, 1.8590, 0.6567, 0.3788, 0
528
+ A, 527, GLN, 1.5760, 0.4990, 0.3037, 0
529
+ A, 528, TYR, 0.6760, -0.0027, 0.0650, 0
530
+ A, 529, ASP, 0.7853, 0.0583, 0.0879, 0
531
+ A, 530, ASP, 0.2524, -0.2388, 0.0103, 0
532
+ A, 531, ASP, 0.2169, -0.2586, 0.0079, 8
533
+ A, 532, GLY, 0.1508, -0.2954, 0.0044, 8
534
+ A, 533, TYR, 0.4516, -0.1277, 0.0296, 8
535
+ A, 534, GLN, 0.5128, -0.0936, 0.0377, 0
536
+ A, 535, SER, 0.7322, 0.0287, 0.0764, 0
537
+ A, 536, TYR, 2.0382, 0.7566, 0.4224, 0
538
+ A, 537, CYS, 0.3628, -0.1772, 0.0197, 0
539
+ A, 538, THR, 0.5128, -0.0936, 0.0377, 0
540
+ A, 539, ILE, 0.4202, -0.1453, 0.0258, 0
541
+ A, 540, CYS, 2.4342, 0.9774, 0.5088, 0
542
+ A, 541, CYS, 2.9164, 1.2461, 0.5974, 0
543
+ A, 542, GLY, 2.5087, 1.0189, 0.5238, 0
544
+ A, 543, GLY, 1.9707, 0.7190, 0.4063, 0
545
+ A, 544, ARG, 0.7695, 0.0495, 0.0844, 0
546
+ A, 545, GLU, 0.3733, -0.1714, 0.0207, 0
547
+ A, 546, VAL, 0.2966, -0.2142, 0.0137, 0
548
+ A, 547, LEU, 0.3211, -0.2005, 0.0158, 0
549
+ A, 548, MET, 0.4495, -0.1289, 0.0294, 0
550
+ A, 549, CYS, 0.3425, -0.1885, 0.0178, 0
551
+ A, 550, GLY, 0.2741, -0.2267, 0.0119, 0
552
+ A, 551, ASN, 0.4144, -0.1484, 0.0252, 8
553
+ A, 552, ASN, 0.0978, -0.3250, 0.0023, 0
554
+ A, 553, ASN, 0.1739, -0.2825, 0.0054, 8
555
+ A, 554, CYS, 0.5479, -0.0741, 0.0430, 3
556
+ A, 555, CYS, 0.1474, -0.2973, 0.0042, 8
557
+ A, 556, ARG, 1.0328, 0.1962, 0.1497, 3
558
+ A, 557, CYS, 0.0000, -0.3795, 0.0002, 0
559
+ A, 558, PHE, 0.0000, -0.3795, 0.0002, 0
560
+ A, 559, CYS, 0.6535, -0.0152, 0.0607, 0
561
+ A, 560, VAL, 0.1923, -0.2723, 0.0064, 0
562
+ A, 561, GLU, 1.1608, 0.2675, 0.1852, 0
563
+ A, 562, CYS, 0.4097, -0.1511, 0.0246, 0
564
+ A, 563, VAL, 0.1921, -0.2724, 0.0064, 0
565
+ A, 564, ASP, 0.0418, -0.3561, 0.0009, 0
566
+ A, 565, LEU, 0.0473, -0.3531, 0.0010, 0
567
+ A, 566, LEU, 0.0306, -0.3624, 0.0007, 0
568
+ A, 567, VAL, 0.4841, -0.1096, 0.0338, 6
569
+ A, 568, GLY, 0.1046, -0.3211, 0.0025, 0
570
+ A, 569, PRO, 0.0828, -0.3333, 0.0018, 0
571
+ A, 570, GLY, 0.0199, -0.3684, 0.0005, 0
572
+ A, 571, ALA, 0.2390, -0.2462, 0.0093, 6
573
+ A, 572, ALA, 0.1783, -0.2801, 0.0057, 0
574
+ A, 573, GLN, 0.0531, -0.3499, 0.0011, 0
575
+ A, 574, ALA, 0.1675, -0.2861, 0.0051, 6
576
+ A, 575, ALA, 0.5446, -0.0759, 0.0425, 6
577
+ A, 576, ILE, 0.3472, -0.1859, 0.0182, 0
578
+ A, 577, LYS, 0.0844, -0.3324, 0.0019, 0
579
+ A, 578, GLU, 0.6125, -0.0380, 0.0534, 6
580
+ A, 579, ASP, 0.1053, -0.3208, 0.0025, 0
581
+ A, 580, PRO, 0.1002, -0.3236, 0.0023, 0
582
+ A, 581, TRP, 0.6732, -0.0042, 0.0644, 6
583
+ A, 582, ASN, 0.3946, -0.1595, 0.0230, 6
584
+ A, 583, CYS, 0.3330, -0.1938, 0.0169, 0
585
+ A, 584, TYR, 0.4811, -0.1113, 0.0334, 6
586
+ A, 585, MET, 0.6968, 0.0089, 0.0690, 3
587
+ A, 586, CYS, 0.7419, 0.0341, 0.0784, 3
588
+ A, 587, GLY, 0.2463, -0.2422, 0.0099, 0
589
+ A, 588, HIS, 0.2586, -0.2353, 0.0107, 0
590
+ A, 589, LYS, 0.1927, -0.2720, 0.0064, 0
591
+ A, 590, GLY, 0.0134, -0.3720, 0.0004, 0
592
+ A, 591, THR, 0.0658, -0.3428, 0.0014, 0
593
+ A, 592, TYR, 0.7214, 0.0227, 0.0741, 6
594
+ A, 593, GLY, 0.1463, -0.2979, 0.0042, 0
595
+ A, 594, LEU, 0.2827, -0.2219, 0.0126, 0
596
+ A, 595, LEU, 0.0193, -0.3687, 0.0005, 0
597
+ A, 596, ARG, 0.1449, -0.2987, 0.0041, 0
598
+ A, 597, ARG, 0.2667, -0.2308, 0.0113, 0
599
+ A, 598, ARG, 0.1174, -0.3140, 0.0030, 0
600
+ A, 599, GLU, 0.0785, -0.3357, 0.0017, 0
601
+ A, 600, ASP, 0.0563, -0.3481, 0.0012, 0
602
+ A, 601, TRP, 1.0650, 0.2142, 0.1586, 3
603
+ A, 602, PRO, 0.6353, -0.0254, 0.0574, 0
604
+ A, 603, SER, 0.1045, -0.3212, 0.0025, 0
605
+ A, 604, ARG, 0.2734, -0.2271, 0.0118, 0
606
+ A, 605, LEU, 1.3605, 0.3789, 0.2423, 0
607
+ A, 606, GLN, 1.0164, 0.1871, 0.1454, 4
608
+ A, 607, MET, 0.6082, -0.0404, 0.0527, 0
609
+ A, 608, PHE, 0.2927, -0.2163, 0.0134, 0
610
+ A, 609, PHE, 1.2707, 0.3288, 0.2165, 4
611
+ A, 610, ALA, 0.4207, -0.1450, 0.0259, 4
612
+ A, 611, ASN, 0.4668, -0.1192, 0.0315, 0
613
+ A, 612, ASN, 0.5871, -0.0522, 0.0492, 4
614
+ A, 613, HIS, 0.3159, -0.2034, 0.0153, 0
615
+ A, 614, ASP, 0.2752, -0.2261, 0.0120, 0
616
+ A, 615, GLN, 0.4663, -0.1195, 0.0314, 4
617
+ A, 616, GLU, 0.1078, -0.3194, 0.0026, 0
618
+ A, 617, PHE, 0.2061, -0.2646, 0.0072, 0
619
+ A, 618, ASP, 0.1722, -0.2835, 0.0054, 0
620
+ A, 619, PRO, 0.3156, -0.2035, 0.0153, 0
621
+ A, 620, PRO, 0.9547, 0.1527, 0.1291, 4
622
+ A, 621, LYS, 0.8278, 0.0820, 0.0977, 5
623
+ A, 622, VAL, 0.7974, 0.0650, 0.0906, 4
624
+ A, 623, TYR, 1.3104, 0.3510, 0.2280, 5
625
+ A, 624, PRO, 0.2552, -0.2372, 0.0105, 0
626
+ A, 625, PRO, 1.0234, 0.1910, 0.1473, 3
627
+ A, 626, VAL, 0.8263, 0.0811, 0.0974, 3
628
+ A, 627, PRO, 0.6731, -0.0043, 0.0644, 3
629
+ A, 628, ALA, 0.6496, -0.0174, 0.0599, 3
630
+ A, 629, GLU, 0.2764, -0.2254, 0.0121, 3
631
+ A, 630, LYS, 0.1435, -0.2994, 0.0040, 7
632
+ A, 631, ARG, 0.6241, -0.0316, 0.0554, 0
633
+ A, 632, LYS, 0.2431, -0.2440, 0.0096, 7
634
+ A, 633, PRO, 0.1002, -0.3236, 0.0023, 7
635
+ A, 634, ILE, 0.0103, -0.3737, 0.0004, 0
636
+ A, 635, ARG, 0.2048, -0.2653, 0.0071, 7
637
+ A, 636, VAL, 0.0000, -0.3795, 0.0002, 0
638
+ A, 637, LEU, 0.0000, -0.3795, 0.0002, 0
639
+ A, 638, SER, 0.1362, -0.3036, 0.0037, 0
640
+ A, 639, LEU, 0.2591, -0.2350, 0.0108, 0
641
+ A, 640, PHE, 0.9836, 0.1688, 0.1366, 1
642
+ A, 641, ASP, 0.5280, -0.0852, 0.0400, 1
643
+ A, 642, GLY, 0.5535, -0.0709, 0.0438, 1
644
+ A, 643, ILE, 0.1970, -0.2696, 0.0067, 0
645
+ A, 644, ALA, 0.0272, -0.3643, 0.0006, 0
646
+ A, 645, THR, 0.1409, -0.3009, 0.0039, 1
647
+ A, 646, GLY, 0.1391, -0.3020, 0.0038, 0
648
+ A, 647, LEU, 0.1436, -0.2994, 0.0040, 0
649
+ A, 648, LEU, 0.1584, -0.2912, 0.0047, 0
650
+ A, 649, VAL, 0.0076, -0.3752, 0.0003, 0
651
+ A, 650, LEU, 0.0261, -0.3649, 0.0006, 0
652
+ A, 651, LYS, 0.3714, -0.1725, 0.0205, 0
653
+ A, 652, ASP, 0.4401, -0.1341, 0.0283, 0
654
+ A, 653, LEU, 0.3675, -0.1746, 0.0202, 0
655
+ A, 654, GLY, 0.1132, -0.3164, 0.0028, 0
656
+ A, 655, ILE, 0.1962, -0.2701, 0.0066, 0
657
+ A, 656, GLN, 0.0903, -0.3291, 0.0020, 0
658
+ A, 657, VAL, 0.1950, -0.2708, 0.0066, 0
659
+ A, 658, ASP, 0.0971, -0.3254, 0.0022, 0
660
+ A, 659, ARG, 0.0724, -0.3391, 0.0015, 0
661
+ A, 660, TYR, 0.1780, -0.2803, 0.0057, 0
662
+ A, 661, ILE, 0.1007, -0.3233, 0.0024, 0
663
+ A, 662, ALA, 0.0006, -0.3791, 0.0002, 0
664
+ A, 663, SER, 0.4000, -0.1565, 0.0236, 0
665
+ A, 664, GLU, 0.7934, 0.0628, 0.0897, 1
666
+ A, 665, VAL, 0.6495, -0.0174, 0.0599, 1
667
+ A, 666, CYS, 0.2920, -0.2167, 0.0133, 1
668
+ A, 667, GLU, 0.0563, -0.3481, 0.0012, 0
669
+ A, 668, ASP, 0.0786, -0.3357, 0.0017, 0
670
+ A, 669, SER, 0.2044, -0.2656, 0.0071, 1
671
+ A, 670, ILE, 0.0947, -0.3267, 0.0022, 0
672
+ A, 671, THR, 0.0547, -0.3490, 0.0011, 0
673
+ A, 672, VAL, 0.0060, -0.3761, 0.0003, 0
674
+ A, 673, GLY, 0.0000, -0.3795, 0.0002, 0
675
+ A, 674, MET, 0.1162, -0.3147, 0.0029, 0
676
+ A, 675, VAL, 0.0770, -0.3365, 0.0017, 0
677
+ A, 676, ARG, 0.1469, -0.2976, 0.0042, 0
678
+ A, 677, HIS, 0.1694, -0.2850, 0.0052, 0
679
+ A, 678, GLN, 0.1787, -0.2799, 0.0057, 0
680
+ A, 679, GLY, 0.0742, -0.3381, 0.0016, 0
681
+ A, 680, LYS, 0.3526, -0.1829, 0.0187, 0
682
+ A, 681, ILE, 0.1288, -0.3077, 0.0034, 0
683
+ A, 682, MET, 0.2527, -0.2386, 0.0103, 0
684
+ A, 683, TYR, 0.1960, -0.2702, 0.0066, 0
685
+ A, 684, VAL, 0.2324, -0.2499, 0.0089, 0
686
+ A, 685, GLY, 0.0522, -0.3504, 0.0011, 0
687
+ A, 686, ASP, 0.5002, -0.1007, 0.0359, 0
688
+ A, 687, VAL, 0.3515, -0.1835, 0.0186, 0
689
+ A, 688, ARG, 0.2009, -0.2675, 0.0069, 0
690
+ A, 689, SER, 0.0751, -0.3376, 0.0016, 0
691
+ A, 690, VAL, 0.0420, -0.3561, 0.0009, 0
692
+ A, 691, THR, 0.0415, -0.3564, 0.0008, 0
693
+ A, 692, GLN, 0.0355, -0.3597, 0.0007, 0
694
+ A, 693, LYS, 0.0611, -0.3454, 0.0013, 0
695
+ A, 694, HIS, 0.2332, -0.2495, 0.0089, 0
696
+ A, 695, ILE, 0.0553, -0.3487, 0.0011, 0
697
+ A, 696, GLN, 0.0636, -0.3440, 0.0013, 0
698
+ A, 697, GLU, 0.1797, -0.2793, 0.0057, 0
699
+ A, 698, TRP, 0.3162, -0.2032, 0.0154, 0
700
+ A, 699, GLY, 0.0825, -0.3335, 0.0018, 0
701
+ A, 700, PRO, 0.1127, -0.3167, 0.0028, 0
702
+ A, 701, PHE, 0.0703, -0.3403, 0.0015, 0
703
+ A, 702, ASP, 0.1871, -0.2752, 0.0061, 7
704
+ A, 703, LEU, 0.0000, -0.3795, 0.0002, 0
705
+ A, 704, VAL, 0.0000, -0.3795, 0.0002, 0
706
+ A, 705, ILE, 0.1260, -0.3092, 0.0033, 0
707
+ A, 706, GLY, 0.2083, -0.2633, 0.0073, 0
708
+ A, 707, GLY, 0.6575, -0.0130, 0.0614, 1
709
+ A, 708, SER, 0.3730, -0.1716, 0.0207, 1
710
+ A, 709, PRO, 1.1016, 0.2346, 0.1686, 1
711
+ A, 710, CYS, 0.6562, -0.0137, 0.0612, 1
712
+ A, 711, ASN, 0.4772, -0.1135, 0.0328, 1
713
+ A, 712, ASP, 0.0830, -0.3332, 0.0018, 0
714
+ A, 713, LEU, 0.0548, -0.3489, 0.0011, 0
715
+ A, 714, SER, 0.3506, -0.1841, 0.0185, 1
716
+ A, 715, ILE, 0.1993, -0.2684, 0.0068, 0
717
+ A, 716, VAL, 0.3239, -0.1989, 0.0160, 1
718
+ A, 717, ASN, 0.0822, -0.3336, 0.0018, 0
719
+ A, 718, PRO, 0.0279, -0.3639, 0.0006, 0
720
+ A, 719, ALA, 0.0285, -0.3636, 0.0006, 0
721
+ A, 720, ARG, 0.1583, -0.2912, 0.0047, 0
722
+ A, 721, LYS, 0.1514, -0.2951, 0.0044, 0
723
+ A, 722, GLY, 0.1882, -0.2746, 0.0062, 0
724
+ A, 723, LEU, 0.1634, -0.2884, 0.0049, 0
725
+ A, 724, TYR, 0.7958, 0.0641, 0.0902, 0
726
+ A, 725, GLU, 0.0307, -0.3623, 0.0007, 0
727
+ A, 726, GLY, 0.0276, -0.3641, 0.0006, 0
728
+ A, 727, THR, 0.2202, -0.2567, 0.0081, 0
729
+ A, 728, GLY, 0.0004, -0.3793, 0.0002, 0
730
+ A, 729, ARG, 0.1107, -0.3178, 0.0027, 0
731
+ A, 730, LEU, 0.5335, -0.0821, 0.0408, 0
732
+ A, 731, PHE, 0.0007, -0.3791, 0.0002, 0
733
+ A, 732, PHE, 0.7671, 0.0481, 0.0838, 0
734
+ A, 733, GLU, 0.0655, -0.3429, 0.0014, 0
735
+ A, 734, PHE, 0.0376, -0.3585, 0.0008, 0
736
+ A, 735, TYR, 0.8492, 0.0939, 0.1027, 0
737
+ A, 736, ARG, 0.0914, -0.3285, 0.0021, 0
738
+ A, 737, LEU, 0.0352, -0.3598, 0.0007, 0
739
+ A, 738, LEU, 0.5378, -0.0797, 0.0415, 0
740
+ A, 739, HIS, 0.1978, -0.2692, 0.0067, 0
741
+ A, 740, ASP, 0.0889, -0.3299, 0.0020, 0
742
+ A, 741, ALA, 0.0759, -0.3372, 0.0016, 0
743
+ A, 742, ARG, 1.1332, 0.2522, 0.1774, 5
744
+ A, 743, PRO, 0.4508, -0.1282, 0.0295, 0
745
+ A, 744, LYS, 0.0816, -0.3340, 0.0018, 0
746
+ A, 745, GLU, 0.0316, -0.3618, 0.0007, 0
747
+ A, 746, GLY, 0.0016, -0.3786, 0.0003, 0
748
+ A, 747, ASP, 0.0812, -0.3342, 0.0018, 0
749
+ A, 748, ASP, 0.0587, -0.3467, 0.0012, 0
750
+ A, 749, ARG, 0.2962, -0.2144, 0.0137, 7
751
+ A, 750, PRO, 0.2001, -0.2679, 0.0069, 7
752
+ A, 751, PHE, 0.6716, -0.0051, 0.0641, 5
753
+ A, 752, PHE, 0.2507, -0.2397, 0.0102, 0
754
+ A, 753, TRP, 0.9647, 0.1583, 0.1317, 5
755
+ A, 754, LEU, 0.0000, -0.3795, 0.0002, 0
756
+ A, 755, PHE, 0.0000, -0.3795, 0.0002, 0
757
+ A, 756, GLU, 0.8706, 0.1058, 0.1079, 1
758
+ A, 757, ASN, 0.1580, -0.2914, 0.0047, 0
759
+ A, 758, VAL, 0.7623, 0.0454, 0.0828, 1
760
+ A, 759, VAL, 0.5532, -0.0711, 0.0438, 0
761
+ A, 760, ALA, 0.5153, -0.0922, 0.0381, 0
762
+ A, 761, MET, 0.2565, -0.2365, 0.0106, 0
763
+ A, 762, GLY, 0.1664, -0.2867, 0.0051, 0
764
+ A, 763, VAL, 0.1509, -0.2954, 0.0044, 0
765
+ A, 764, SER, 0.2163, -0.2589, 0.0078, 0
766
+ A, 765, ASP, 0.2061, -0.2646, 0.0072, 0
767
+ A, 766, LYS, 0.2708, -0.2285, 0.0116, 0
768
+ A, 767, ARG, 0.0764, -0.3369, 0.0016, 0
769
+ A, 768, ASP, 0.1431, -0.2997, 0.0040, 0
770
+ A, 769, ILE, 0.0029, -0.3778, 0.0003, 0
771
+ A, 770, SER, 0.0451, -0.3543, 0.0009, 0
772
+ A, 771, ARG, 0.0778, -0.3361, 0.0017, 0
773
+ A, 772, PHE, 1.1679, 0.2715, 0.1873, 0
774
+ A, 773, LEU, 0.4961, -0.1029, 0.0354, 5
775
+ A, 774, GLU, 0.6579, -0.0128, 0.0615, 5
776
+ A, 775, SER, 0.4492, -0.1291, 0.0293, 4
777
+ A, 776, ASN, 0.3744, -0.1708, 0.0208, 4
778
+ A, 777, PRO, 0.3157, -0.2035, 0.0153, 0
779
+ A, 778, VAL, 0.3781, -0.1687, 0.0212, 4
780
+ A, 779, MET, 0.4110, -0.1504, 0.0248, 0
781
+ A, 780, ILE, 0.4180, -0.1465, 0.0256, 0
782
+ A, 781, ASP, 0.2359, -0.2480, 0.0091, 0
783
+ A, 782, ALA, 0.3311, -0.1949, 0.0167, 0
784
+ A, 783, LYS, 0.2244, -0.2544, 0.0084, 0
785
+ A, 784, GLU, 0.5248, -0.0869, 0.0395, 0
786
+ A, 785, VAL, 0.3383, -0.1909, 0.0174, 0
787
+ A, 786, SER, 0.0961, -0.3259, 0.0022, 0
788
+ A, 787, ALA, 0.0072, -0.3754, 0.0003, 0
789
+ A, 788, ALA, 0.0410, -0.3566, 0.0008, 0
790
+ A, 789, HIS, 0.2033, -0.2662, 0.0070, 0
791
+ A, 790, ARG, 1.0076, 0.1821, 0.1429, 0
792
+ A, 791, ALA, 0.6338, -0.0262, 0.0571, 0
793
+ A, 792, ARG, 1.3381, 0.3664, 0.2358, 1
794
+ A, 793, TYR, 0.2659, -0.2313, 0.0112, 0
795
+ A, 794, PHE, 0.5077, -0.0964, 0.0370, 0
796
+ A, 795, TRP, 0.0179, -0.3695, 0.0005, 0
797
+ A, 796, GLY, 0.4012, -0.1558, 0.0237, 4
798
+ A, 797, ASN, 1.0631, 0.2131, 0.1580, 4
799
+ A, 798, LEU, 0.4774, -0.1134, 0.0329, 4
800
+ A, 799, PRO, 1.0483, 0.2049, 0.1539, 4
801
+ A, 800, GLY, 0.7998, 0.0664, 0.0911, 4
802
+ A, 801, MET, 0.2993, -0.2126, 0.0139, 4
803
+ A, 802, ASN, 0.6122, -0.0382, 0.0533, 4
804
+ A, 803, ARG, 0.6728, -0.0044, 0.0643, 0
805
+ A, 804, PRO, 0.2446, -0.2431, 0.0097, 0
806
+ A, 805, LEU, 0.4627, -0.1215, 0.0310, 0
807
+ A, 806, ALA, 0.9716, 0.1621, 0.1335, 0
808
+ A, 807, SER, 1.6987, 0.5674, 0.3372, 0
809
+ A, 808, THR, 1.5858, 0.5044, 0.3064, 0
810
+ A, 809, VAL, 0.8491, 0.0938, 0.1027, 0
811
+ A, 810, ASN, 0.7265, 0.0255, 0.0752, 0
812
+ A, 811, ASP, 0.8632, 0.1017, 0.1061, 0
813
+ A, 812, LYS, 0.3571, -0.1804, 0.0191, 0
814
+ A, 813, LEU, 1.3362, 0.3653, 0.2353, 0
815
+ A, 814, GLU, 0.3369, -0.1917, 0.0173, 0
816
+ A, 815, LEU, 0.0011, -0.3789, 0.0002, 0
817
+ A, 816, GLN, 0.0235, -0.3664, 0.0005, 0
818
+ A, 817, GLU, 0.2833, -0.2216, 0.0126, 0
819
+ A, 818, CYS, 0.0399, -0.3572, 0.0008, 0
820
+ A, 819, LEU, 0.0095, -0.3742, 0.0003, 0
821
+ A, 820, GLU, 0.1008, -0.3233, 0.0024, 0
822
+ A, 821, HIS, 0.0630, -0.3443, 0.0013, 0
823
+ A, 822, GLY, 0.0203, -0.3681, 0.0005, 0
824
+ A, 823, ARG, 0.2010, -0.2674, 0.0069, 0
825
+ A, 824, ILE, 0.1122, -0.3169, 0.0028, 0
826
+ A, 825, ALA, 0.0384, -0.3581, 0.0008, 0
827
+ A, 826, LYS, 0.1828, -0.2776, 0.0059, 0
828
+ A, 827, PHE, 0.2382, -0.2467, 0.0093, 0
829
+ A, 828, SER, 0.1006, -0.3234, 0.0024, 0
830
+ A, 829, LYS, 0.3093, -0.2071, 0.0147, 0
831
+ A, 830, VAL, 0.0629, -0.3444, 0.0013, 0
832
+ A, 831, ARG, 0.2998, -0.2123, 0.0140, 0
833
+ A, 832, THR, 0.6759, -0.0027, 0.0649, 1
834
+ A, 833, ILE, 0.2919, -0.2168, 0.0133, 0
835
+ A, 834, THR, 0.4729, -0.1159, 0.0323, 1
836
+ A, 835, THR, 0.3178, -0.2023, 0.0155, 1
837
+ A, 836, ARG, 0.1400, -0.3014, 0.0039, 0
838
+ A, 837, SER, 0.1671, -0.2863, 0.0051, 0
839
+ A, 838, ASN, 0.1604, -0.2901, 0.0048, 0
840
+ A, 839, SER, 0.1460, -0.2981, 0.0042, 0
841
+ A, 840, ILE, 0.1692, -0.2851, 0.0052, 0
842
+ A, 841, LYS, 0.2654, -0.2315, 0.0112, 0
843
+ A, 842, GLN, 0.1731, -0.2830, 0.0054, 0
844
+ A, 843, GLY, 0.2022, -0.2668, 0.0070, 0
845
+ A, 844, LYS, 0.1199, -0.3126, 0.0031, 0
846
+ A, 845, ASP, 0.0765, -0.3368, 0.0016, 0
847
+ A, 846, GLN, 0.0967, -0.3255, 0.0022, 0
848
+ A, 847, HIS, 0.1844, -0.2767, 0.0060, 0
849
+ A, 848, PHE, 0.2765, -0.2253, 0.0121, 0
850
+ A, 849, PRO, 0.0000, -0.3795, 0.0002, 0
851
+ A, 850, VAL, 0.0000, -0.3795, 0.0002, 0
852
+ A, 851, PHE, 0.2484, -0.2410, 0.0100, 0
853
+ A, 852, MET, 0.1695, -0.2850, 0.0052, 0
854
+ A, 853, ASN, 0.0555, -0.3485, 0.0011, 0
855
+ A, 854, GLU, 0.0559, -0.3483, 0.0011, 0
856
+ A, 855, LYS, 0.0246, -0.3658, 0.0006, 0
857
+ A, 856, GLU, 0.1712, -0.2840, 0.0053, 0
858
+ A, 857, ASP, 0.2169, -0.2585, 0.0079, 0
859
+ A, 858, ILE, 0.3543, -0.1820, 0.0189, 0
860
+ A, 859, LEU, 0.0881, -0.3304, 0.0020, 0
861
+ A, 860, TRP, 0.8506, 0.0947, 0.1030, 0
862
+ A, 861, CYS, 0.7469, 0.0368, 0.0794, 0
863
+ A, 862, THR, 0.5390, -0.0790, 0.0417, 0
864
+ A, 863, GLU, 0.0645, -0.3435, 0.0013, 0
865
+ A, 864, MET, 0.0000, -0.3795, 0.0002, 0
866
+ A, 865, GLU, 0.2054, -0.2650, 0.0072, 0
867
+ A, 866, ARG, 0.2953, -0.2149, 0.0136, 0
868
+ A, 867, VAL, 0.0721, -0.3393, 0.0015, 0
869
+ A, 868, PHE, 0.2667, -0.2308, 0.0113, 0
870
+ A, 869, GLY, 0.5427, -0.0770, 0.0422, 0
871
+ A, 870, PHE, 0.4476, -0.1300, 0.0291, 0
872
+ A, 871, PRO, 0.4212, -0.1447, 0.0260, 0
873
+ A, 872, VAL, 0.1398, -0.3016, 0.0039, 0
874
+ A, 873, HIS, 0.1768, -0.2809, 0.0056, 0
875
+ A, 874, TYR, 0.1387, -0.3021, 0.0038, 0
876
+ A, 875, THR, 0.0126, -0.3724, 0.0004, 0
877
+ A, 876, ASP, 0.4032, -0.1547, 0.0239, 0
878
+ A, 877, VAL, 0.0510, -0.3510, 0.0010, 0
879
+ A, 878, SER, 0.0558, -0.3484, 0.0011, 0
880
+ A, 879, ASN, 0.0465, -0.3536, 0.0009, 0
881
+ A, 880, MET, 0.2721, -0.2278, 0.0117, 0
882
+ A, 881, SER, 0.3780, -0.1687, 0.0212, 0
883
+ A, 882, ARG, 0.9535, 0.1520, 0.1287, 0
884
+ A, 883, LEU, 0.2001, -0.2679, 0.0069, 0
885
+ A, 884, ALA, 0.0550, -0.3488, 0.0011, 0
886
+ A, 885, ARG, 0.6620, -0.0105, 0.0622, 0
887
+ A, 886, GLN, 0.0529, -0.3500, 0.0011, 0
888
+ A, 887, ARG, 0.2547, -0.2375, 0.0104, 0
889
+ A, 888, LEU, 0.1452, -0.2985, 0.0041, 0
890
+ A, 889, LEU, 0.1153, -0.3152, 0.0029, 0
891
+ A, 890, GLY, 0.4228, -0.1438, 0.0262, 1
892
+ A, 891, ARG, 1.2630, 0.3246, 0.2143, 1
893
+ A, 892, SER, 1.0124, 0.1848, 0.1443, 1
894
+ A, 893, TRP, 0.8821, 0.1122, 0.1107, 1
895
+ A, 894, SER, 0.4868, -0.1081, 0.0341, 0
896
+ A, 895, VAL, 0.4305, -0.1395, 0.0271, 0
897
+ A, 896, PRO, 0.8350, 0.0860, 0.0994, 0
898
+ A, 897, VAL, 0.5287, -0.0847, 0.0401, 0
899
+ A, 898, ILE, 0.3278, -0.1968, 0.0164, 0
900
+ A, 899, ARG, 1.0171, 0.1875, 0.1456, 0
901
+ A, 900, HIS, 0.6854, 0.0026, 0.0668, 0
902
+ A, 901, LEU, 0.1642, -0.2879, 0.0050, 0
903
+ A, 902, PHE, 0.0000, -0.3795, 0.0002, 0
904
+ A, 903, ALA, 0.4356, -0.1367, 0.0277, 0
905
+ A, 904, PRO, 0.3939, -0.1599, 0.0229, 0
906
+ A, 905, LEU, 0.0000, -0.3795, 0.0002, 0
907
+ A, 906, LYS, 0.1306, -0.3067, 0.0035, 0
908
+ A, 907, GLU, 1.1739, 0.2749, 0.1889, 3
909
+ A, 908, TYR, 1.0446, 0.2028, 0.1529, 7
910
+ A, 909, PHE, 0.1402, -0.3013, 0.0039, 7
911
+ A, 910, ALA, 0.0287, -0.3635, 0.0006, 0
912
+ A, 911, CYS, 0.1701, -0.2846, 0.0053, 8
913
+ A, 912, VAL, 0.3217, -0.2001, 0.0158, 8
binding_pocket_predictions/predict_dnmt3a/params.txt ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ version: 2.4.1
2
+ git head: f99ac23
3
+
4
+ Params[
5
+ atom_table_feat_keep_sgn = false
6
+ atom_table_feat_pow = 2.0
7
+ atom_table_features = [apRawValids, apRawInvalids, atomicHydrophobicity]
8
+ average_feat_vectors = false
9
+ avg_pow = 1.0
10
+ avg_weighted = false
11
+ balance_class_weights = false
12
+ balance_density = false
13
+ balance_density_radius = 2.0
14
+ cache_datasets = false
15
+ chains = keep
16
+ check_vectors = false
17
+ classifier = FastRandomForest
18
+ classifier_train_stats = false
19
+ clear_prim_caches = false
20
+ clear_sec_caches = false
21
+ collect_eval_vectors = false
22
+ collect_only_once = true
23
+ conserv_cloud_radius = 10.0
24
+ conservation_dirs = []
25
+ conservation_exponent = 1
26
+ crossval_threads = 1
27
+ dataset_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_data
28
+ deep_surrounding = false
29
+ delete_models = true
30
+ delete_vectors = true
31
+ electrostatics_dirs = []
32
+ eval_tolerances = [0, 1, 2, 4, 10, 99]
33
+ extended_pocket_cutoff = 3.5
34
+ extra_features = []
35
+ fail_fast = false
36
+ fail_on_conserv_seq_mismatch = false
37
+ false_positive_cost = 2.0
38
+ feat_aa_properties = []
39
+ feat_asa_neigh_radius = 6.0
40
+ feat_asa_probe_radius = 1.4
41
+ feat_asa_probe_radius2 = 3.0
42
+ feat_crang_contact_dist = 3.0
43
+ feat_csv_columns = []
44
+ feat_csv_directories = []
45
+ feat_csv_ignore_missing = false
46
+ feat_pmass_natoms = 70
47
+ feat_pmass_nsasp = 40
48
+ feat_pmass_radius = 11.0
49
+ feat_propensity_tables = SprintT1070
50
+ feat_stmotif_motifs = [C2H2, C4, C3H1, E1H2, C2H1, H3, D1H2, C3, D1H1, E1H1, C1H3, C2, H2]
51
+ feat_stmotif_radius = 4.0
52
+ feat_stmotif_useradius = true
53
+ feature_filters = []
54
+ feature_importances = false
55
+ features = [chem, volsite, protrusion, bfactor]
56
+ folds = 5
57
+ grid_cell_edge = 2.0
58
+ grid_cutoff_radius = 3.4
59
+ hopt_cache_labeled_points = false
60
+ hopt_max_iterations = 1000
61
+ hopt_objective = DCA_4_0
62
+ hopt_optimizer = spearmint
63
+ hopt_python_command = python
64
+ hopt_spearmint_dir =
65
+ hopt_train_only_once = false
66
+ identify_peptides_by_labeling = false
67
+ ignore_het_groups = [HOH, DOD, WAT, NAG, MAN, UNK, GLC, ABA, MPD, GOL, SO4, PO4]
68
+ inner_classifier = FastRandomForest
69
+ installDir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1
70
+ label_residues = true
71
+ ligand_clustering_distance = 1.7
72
+ ligand_derived_point_labeling = true
73
+ ligand_induced_volume_cutoff = 2.5
74
+ ligand_protein_contact_distance = 4.0
75
+ ligc_prot_dist = 5.5
76
+ load_conservation = false
77
+ log_cases = true
78
+ log_level = INFO
79
+ log_scores_to_file =
80
+ log_to_console = true
81
+ log_to_file = true
82
+ loop = 1
83
+ max_train_instances = 0
84
+ meta_classifier_iterations = 5
85
+ min_ligand_atoms = 5
86
+ model = default.model
87
+ neighbourhood_radius = 6.0
88
+ neutral_points_margin = 5.5
89
+ out_file = <null>
90
+ out_format = keep
91
+ out_prefix_date = false
92
+ out_subdir = <null>
93
+ output_base_dir = /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output
94
+ output_only_stats = false
95
+ pair_hist_bins = 5
96
+ pair_hist_deep = true
97
+ pair_hist_normalize = false
98
+ pair_hist_radius = 6.0
99
+ pair_hist_smooth = false
100
+ pair_hist_subsample_limit = 0
101
+ parallel = true
102
+ plb_rescorer_atomic = false
103
+ ploop_delete_runs = false
104
+ ploop_zip_runs = false
105
+ point_max_distfrom_pocket = 4.5
106
+ point_min_distfrom_protein = 2.5
107
+ point_sampler = SurfacePointSampler
108
+ point_sampling_strategy = surface
109
+ point_score_pow = 2.0
110
+ positive_def_ligtypes = [relevant]
111
+ positive_point_ligand_distance = 2.6
112
+ pred_clustering_dist = 3.0
113
+ pred_min_cluster_size = 3
114
+ pred_point_threshold = 0.35
115
+ pred_protein_surface_cutoff = 3.5
116
+ predict_residues = false
117
+ predictions = true
118
+ probatp_res_transformer = residue/default_ProbabilityScoreTransformer.json
119
+ probatp_transformer = default_ProbabilityScoreTransformer.json
120
+ protr_hist_bins = 5
121
+ protr_hist_cumulative = false
122
+ protr_hist_relative = false
123
+ protrusion_radius = 10.0
124
+ r_generate_plots = true
125
+ r_plot_stddevs = false
126
+ r_threads = 2
127
+ randomize_seed = false
128
+ rescorer = ModelBasedRescorer
129
+ residue_point_score_pow = -1.0
130
+ residue_score_extra_dist = 2.0
131
+ residue_score_only_exposed = false
132
+ residue_score_sum_to_avg = 0.0
133
+ residue_score_threshold = 1.0
134
+ residue_score_transform = NONE
135
+ residue_table_features = []
136
+ rf_bagsize = 100
137
+ rf_depth = 0
138
+ rf_features = 0
139
+ rf_flatten = false
140
+ rf_threads = 0
141
+ rf_trees = 100
142
+ sample_negatives_from_decoys = false
143
+ sampling_multiplier = 3
144
+ score_pockets_by = p2rank
145
+ score_point_limit = 0
146
+ seed = 42
147
+ selected_stats = [DCA_4_0, DCA_4_2, DCA_4_4, DCC_5_0, DCC_5_2, DSOR_02_0, DSOR_02_2, DSWO_05_0, DSWO_05_2, point_MCC, point_TPX, point_LOG_LOSS, AVG_DSO_SUCC, AVG_LIGCOV_SUCC, AVG_POCKETS, AVG_POCKET_SAS_POINTS, AVG_POCKET_SAS_POINTS_TRUE_POCKETS, TIME_MINUTES]
148
+ smooth_representation = false
149
+ smoothing_radius = 4.5
150
+ solvent_radius = 1.6
151
+ ss_cloud_radius = 10.0
152
+ stats_collect_predictions = true
153
+ stats_curves = false
154
+ stdout_timestamp =
155
+ strict_inner_points = false
156
+ subsampl_high_protrusion_negatives = false
157
+ subsample = false
158
+ supersample = false
159
+ surface_additional_cutoff = 2.5
160
+ target_class_ratio = 0.1
161
+ target_class_weight_ratio = 0.1
162
+ tessellation = 2
163
+ threads = 65
164
+ train_lig_cutoff = 0.0
165
+ train_pockets = 9
166
+ train_protein_limit = 0
167
+ train_score_transformers = []
168
+ train_score_transformers_for_residues = false
169
+ train_tessellation = 2
170
+ train_tessellation_negatives = 2
171
+ use_kdtree_cutout_sphere_thrashold = 150
172
+ use_only_positive_score = true
173
+ vis_all_surface = false
174
+ vis_copy_proteins = true
175
+ vis_generate_proteins = true
176
+ vis_highlight_ligands = false
177
+ visualizations = true
178
+ weight_dist_param = 4.5
179
+ weight_function = INV
180
+ weight_power = 2.0
181
+ weight_sigma = 2.2
182
+ zip_log_file = false
183
+ zip_visualizations = false
184
+ zscoretp_res_transformer = residue/default_ZscoreTpTransformer.json
185
+ zscoretp_transformer = default_ZscoreTpTransformer.json
186
+ ]
binding_pocket_predictions/predict_dnmt3a/run.log ADDED
@@ -0,0 +1,43 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ [INFO] Console - predicting pockets for proteins from dataset [dnmt3a.pdb]
2
+ [INFO] PredictPocketsRoutine - outdir: /oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_dnmt3a
3
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
4
+ [INFO] Dataset - processing dataset [dnmt3a.pdb] using 0 threads
5
+ [INFO] Dataset -
6
+ ------------------------------------------------------------------------------------------------------------------------
7
+ processing [dnmt3a.pdb] (1/1)
8
+ ------------------------------------------------------------------------------------------------------------------------
9
+
10
+ [INFO] Console - processing [dnmt3a.pdb] (1/1)
11
+ [INFO] Protein - loading protein [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/dnmt3a.pdb]
12
+ [INFO] PdbUtils - loading file [../proteins/dnmt3a.pdb]
13
+ [INFO] Struct - groups in chain A: 912
14
+ [INFO] Struct - groups in chain A: 912
15
+ [INFO] Struct - 912 groups in chain A
16
+ [INFO] Protein - structure atoms: 7146
17
+ [INFO] Protein - protein atoms: 6973
18
+ [INFO] Protein - ignoring ligands
19
+ [INFO] FeatureSetup - enabledFeatures: [chem, volsite, protrusion, bfactor, atom_table]
20
+ [INFO] Protein - SAS points: 22498
21
+ [INFO] Protein - exposed protein atoms: 5376 of 6973
22
+ [INFO] InstancePredictor - Creating WekaInstancePredictor
23
+ [INFO] SLinkClusterer - clustering [93] elements
24
+ [INFO] SLinkClusterer - clusters: [id:0( 1 ), id:8( 15 ), id:12( 1 ), id:17( 1 ), id:18( 1 ), id:20( 2 ), id:24( 1 ), id:25( 1 ), id:26( 2 ), id:29( 1 ), id:41( 8 ), id:49( 6 ), id:52( 1 ), id:67( 1 ), id:76( 1 ), id:78( 7 ), id:79( 1 ), id:82( 24 ), id:83( 1 ), id:90( 11 ), id:91( 3 ), id:92( 3 )]
25
+ [INFO] SLinkClusterer - clusters together: 93 / 93
26
+ [INFO] PocketPredictor - PREDICTING POCKETS.... ====================================
27
+ [INFO] PocketPredictor - SAS POINTS: 22498
28
+ [INFO] PocketPredictor - LIGANDABLE POINTS: 93
29
+ [INFO] PocketPredictor - CLUSTERS: 22
30
+ [INFO] PocketPredictor - FILTERED CLUSTERS: 8
31
+ [INFO] PocketPredictor - pocket 1 - surf_atoms: 56 points: 24 score: 8.4
32
+ [INFO] PocketPredictor - pocket 2 - surf_atoms: 31 points: 15 score: 5.2
33
+ [INFO] PocketPredictor - pocket 3 - surf_atoms: 18 points: 11 score: 3.4
34
+ [INFO] PocketPredictor - pocket 4 - surf_atoms: 26 points: 6 score: 3.1
35
+ [INFO] PocketPredictor - pocket 5 - surf_atoms: 19 points: 7 score: 2.7
36
+ [INFO] PocketPredictor - pocket 6 - surf_atoms: 12 points: 8 score: 2.3
37
+ [INFO] PocketPredictor - pocket 7 - surf_atoms: 19 points: 3 score: 1.2
38
+ [INFO] PocketPredictor - pocket 8 - surf_atoms: 18 points: 3 score: 1.1
39
+ [INFO] OldPymolRenderer - copying [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/proteins/dnmt3a.pdb] to [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_dnmt3a/visualizations/data/dnmt3a.pdb]
40
+ [INFO] Console - predicting pockets finished in 0 hours 0 minutes 12.536 seconds
41
+ [INFO] Console - results saved to directory [/oak/stanford/groups/mrivas/projects/multiomics/tlmenest/LLMChemCreator/p2rank_2.4.1/test_output/predict_dnmt3a]
42
+ [INFO] Console -
43
+ [INFO] Console - Finished successfully in 0 hours 0 minutes 14.056 seconds.
binding_pocket_predictions/predict_dnmt3a/visualizations/data/dnmt3a.pdb ADDED
The diff for this file is too large to render. See raw diff
 
binding_pocket_predictions/predict_dnmt3a/visualizations/data/dnmt3a.pdb_points.pdb.gz ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
2
+ oid sha256:cc5750fbf565af26839312f7854c41437697b3b5252e9889e2b017ff47b6f27e
3
+ size 284401
binding_pocket_predictions/predict_dnmt3a/visualizations/dnmt3a.pdb.pml ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+
2
+ from pymol import cmd,stored
3
+
4
+ set depth_cue, 1
5
+ set fog_start, 0.4
6
+
7
+ set_color b_col, [36,36,85]
8
+ set_color t_col, [10,10,10]
9
+ set bg_rgb_bottom, b_col
10
+ set bg_rgb_top, t_col
11
+ set bg_gradient
12
+
13
+ set spec_power = 200
14
+ set spec_refl = 0
15
+
16
+ load "data/dnmt3a.pdb", protein
17
+ create ligands, protein and organic
18
+ select xlig, protein and organic
19
+ delete xlig
20
+
21
+ hide everything, all
22
+
23
+ color white, elem c
24
+ color bluewhite, protein
25
+ #show_as cartoon, protein
26
+ show surface, protein
27
+ #set transparency, 0.15
28
+
29
+ show sticks, ligands
30
+ set stick_color, magenta
31
+
32
+
33
+
34
+
35
+ # SAS points
36
+
37
+ load "data/dnmt3a.pdb_points.pdb.gz", points
38
+ hide nonbonded, points
39
+ show nb_spheres, points
40
+ set sphere_scale, 0.2, points
41
+ cmd.spectrum("b", "green_red", selection="points", minimum=0, maximum=0.7)
42
+
43
+
44
+ stored.list=[]
45
+ cmd.iterate("(resn STP)","stored.list.append(resi)") # read info about residues STP
46
+ lastSTP=stored.list[-1] # get the index of the last residue
47
+ hide lines, resn STP
48
+
49
+ cmd.select("rest", "resn STP and resi 0")
50
+
51
+ for my_index in range(1,int(lastSTP)+1): cmd.select("pocket"+str(my_index), "resn STP and resi "+str(my_index))
52
+ for my_index in range(1,int(lastSTP)+1): cmd.show("spheres","pocket"+str(my_index))
53
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_scale","0.4","pocket"+str(my_index))
54
+ for my_index in range(1,int(lastSTP)+1): cmd.set("sphere_transparency","0.1","pocket"+str(my_index))
55
+
56
+
57
+
58
+ set_color pcol1 = [0.361,0.576,0.902]
59
+ select surf_pocket1, protein and id [6962,6964,6965,6966,6967,6968,6971,5484,5486,5467,5472,5474,5475,5477,5479,5481,5132,5140,5144,5169,6496,6501,6502,5488,5494,4948,4947,4950,5464,5465,4986,4956,4957,4959,4964,5133,6973,5880,6153,6156,6960,6477,6479,6492,6494,5894,5514,5516,6495,5531,6985,6987,6991,6986,6988,6990]
60
+ set surface_color, pcol1, surf_pocket1
61
+ set_color pcol2 = [0.302,0.278,0.702]
62
+ select surf_pocket2, protein and id [2534,2537,2526,2267,2263,2265,2301,2295,2296,2297,2300,2752,2750,2539,2524,2766,2767,2763,2240,2266,2260,2262,2493,2495,2496,2293,2294,2298,2291,2556,2751]
63
+ set surface_color, pcol2, surf_pocket2
64
+ set_color pcol3 = [0.631,0.361,0.902]
65
+ select surf_pocket3, protein and id [4498,4488,4489,4494,4858,4625,7104,4272,4273,4627,4259,4829,4840,4842,4844,4846,4859,4836]
66
+ set surface_color, pcol3, surf_pocket3
67
+ set_color pcol4 = [0.678,0.278,0.702]
68
+ select surf_pocket4, protein and id [4691,4692,4693,4700,4701,4703,4746,4665,4804,4805,6222,6210,6225,6215,6221,6197,4788,6202,4789,4719,6240,6049,6228,6231,6032,6027]
69
+ set surface_color, pcol4, surf_pocket4
70
+ set_color pcol5 = [0.902,0.361,0.682]
71
+ select surf_pocket5, protein and id [6021,4784,4786,4790,4793,5845,5849,5851,4794,4817,6204,4796,5750,5753,5823,5749,6009,6016,6017]
72
+ set surface_color, pcol5, surf_pocket5
73
+ set_color pcol6 = [0.702,0.278,0.341]
74
+ select surf_pocket6, protein and id [4379,4397,4399,4455,4428,4429,4481,4539,4541,4358,4378,4463]
75
+ set surface_color, pcol6, surf_pocket6
76
+ set_color pcol7 = [0.902,0.522,0.361]
77
+ select surf_pocket7, protein and id [4911,4914,5435,5805,5802,4893,4883,4885,4886,5434,5436,4838,5816,7123,4880,7109,7125,4864,4837]
78
+ set surface_color, pcol7, surf_pocket7
79
+ set_color pcol8 = [0.702,0.596,0.278]
80
+ select surf_pocket8, protein and id [7136,7137,4246,7143,4265,4256,4258,4260,4254,4105,4108,4106,4234,4095,4096,4089,4093,4094]
81
+ set surface_color, pcol8, surf_pocket8
82
+
83
+
84
+ deselect
85
+
86
+ orient
87
+
binding_pocket_predictions/predict_dpp4/dpp4.pdb_predictions.csv ADDED
@@ -0,0 +1,14 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ name , rank, score, probability, sas_points, surf_atoms, center_x, center_y, center_z, residue_ids, surf_atom_ids
2
+ pocket1 , 1, 11.51, 0.614, 87, 41, -10.0292, 7.8287, 0.5314, A_125 A_205 A_206 A_209 A_357 A_547 A_554 A_629 A_630 A_631 A_656 A_662 A_666 A_710 A_740, 1022 1025 1706 1709 1718 1719 1743 2927 2929 2930 2931 2932 2933 2934 4492 4494 4495 4496 4497 4498 4500 4544 4546 5140 5153 5155 5156 5157 5159 5163 5330 5391 5394 5423 5424 5425 5427 5786 5787 6028 6031
3
+ pocket2 , 2, 8.80, 0.471, 83, 47, -10.7493, -1.4386, 10.9535, A_512 A_527 A_529 A_545 A_553 A_554 A_556 A_558 A_560 A_562 A_563 A_564 A_565 A_627 A_628 A_629 A_741 A_748 A_752, 4189 4190 4191 4329 4344 4346 4480 4481 4533 4539 4544 4545 4546 4559 4571 4588 4589 4590 4591 4592 4595 4607 4610 4611 4612 4615 4626 4629 4637 5130 5131 5133 5136 5139 5140 5141 5142 5143 5144 5145 5146 5149 6035 6080 6081 6119 6121
4
+ pocket3 , 3, 3.22, 0.111, 35, 22, -9.4326, 19.7159, 17.6275, A_702 A_704 A_713 A_716 A_717 A_720 A_730 A_732 A_733 A_734, 5726 5729 5741 5813 5814 5815 5836 5837 5838 5840 5841 5843 5865 5867 5941 5954 5956 5958 5960 5964 5973 5977
5
+ pocket4 , 4, 3.09, 0.104, 38, 18, 5.7449, 18.0215, -2.9101, A_123 A_124 A_153 A_191 A_192 A_195 A_201 A_253 A_254 A_255, 999 1000 1011 1013 1262 1581 1585 1587 1589 1595 1621 1624 1660 2105 2117 2122 2124 2125
6
+ pocket5 , 5, 3.05, 0.101, 45, 26, -9.2901, -16.6552, 14.0087, A_475 A_476 A_477 A_501 A_504 A_509 A_510 A_511 A_512 A_529 A_559 A_560 A_565, 3903 3907 3910 3915 3917 4102 4124 4127 4165 4167 4169 4174 4175 4178 4179 4183 4186 4189 4346 4575 4581 4583 4585 4589 4636 4637
7
+ pocket6 , 6, 2.21, 0.054, 32, 16, 6.0799, 17.2234, 7.3914, A_122 A_123 A_124 A_238 A_240 A_252 A_707 A_737 A_739, 987 996 1014 1983 1995 1996 1997 1998 1999 2000 2099 2100 5762 5763 6001 6017
8
+ pocket7 , 7, 1.88, 0.037, 16, 10, -5.6846, -22.4196, -1.2560, A_449 A_457 A_472 A_479 A_481 A_483, 3684 3685 3687 3759 3762 3886 3932 3950 3951 3968
9
+ pocket8 , 8, 1.80, 0.034, 28, 18, 12.4417, 2.8553, -4.9504, A_104 A_106 A_115 A_117 A_128 A_132 A_154 A_155 A_156, 835 837 839 855 857 926 938 943 1050 1053 1080 1083 1273 1277 1278 1282 1283 1286
10
+ pocket9 , 9, 1.70, 0.030, 32, 16, -16.7831, 0.7513, -23.8963, A_345 A_346 A_347 A_375 A_376 A_387 A_392 A_394 A_396, 2832 2843 2848 2850 2852 3083 3084 3089 3188 3190 3229 3242 3246 3247 3264 3265
11
+ pocket10 , 10, 1.62, 0.026, 30, 16, -20.3638, 3.2576, -17.3617, A_347 A_348 A_349 A_350 A_351 A_353 A_355 A_376 A_377 A_380 A_588, 2854 2860 2865 2867 2869 2870 2876 2883 2892 2909 3088 3089 3090 3095 3118 4807
12
+ pocket11 , 11, 1.58, 0.024, 28, 11, -9.3136, -12.2363, -28.5061, A_365 A_370 A_372 A_386 A_436 A_439, 3001 3036 3059 3174 3176 3177 3179 3585 3586 3588 3615
13
+ pocket12 , 12, 1.10, 0.007, 21, 16, 11.1763, 17.7183, -20.7996, A_185 A_186 A_187 A_188 A_225 A_227 A_269 A_282 A_284, 1535 1540 1542 1544 1546 1565 1566 1875 1888 2230 2232 2234 2324 2335 2336 2337
14
+ pocket13 , 13, 0.89, 0.004, 12, 7, -3.8754, 3.9389, 12.8329, A_629 A_741 A_748 A_752, 5145 5149 6035 6080 6081 6119 6121