diff --git a/src/voronoi.c b/src/voronoi.c index a5843aa..783366c 100644 --- a/src/voronoi.c +++ b/src/voronoi.c @@ -1071,7 +1071,7 @@ float testVvertice(float xyz[3], int curNbIdx[4], s_atm *atoms, sdbf += (cura->bfactor-barybf)*(cura->bfactor-barybf); } sdbf=sqrt(sdbf/3); - if ((sdbf>avg_bfactor) || (sdbf>((pdb->max_bfactor-pdb->min_bfactor)/4)) && (avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4)) + if (((sdbf>avg_bfactor) || (sdbf>((pdb->max_bfactor-pdb->min_bfactor)/4))) && ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4))) // if ((avg_bfactor > 0.0) && (barybf / avg_bfactor > 1.4)) return (-1.0); /*now test if the vertice is not too far away from the pocket*/ diff --git a/tests/reference_output/1ATP_out/1ATP_info.txt b/tests/reference_output/1ATP_out/1ATP_info.txt index 7aabe23..f791974 100644 --- a/tests/reference_output/1ATP_out/1ATP_info.txt +++ b/tests/reference_output/1ATP_out/1ATP_info.txt @@ -5,7 +5,7 @@ Pocket 1 : Total SASA : 8.888 Polar SASA : 6.473 Apolar SASA : 2.415 - Volume : 595.307 + Volume : 590.402 Mean local hydrophobic density : 38.950 Mean alpha sphere radius : 3.904 Mean alp. sph. solvent access : 0.457 @@ -26,7 +26,7 @@ Pocket 2 : Total SASA : 13.148 Polar SASA : 1.071 Apolar SASA : 12.076 - Volume : 77.321 + Volume : 78.453 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 3.543 Mean alp. sph. solvent access : 0.402 @@ -47,7 +47,7 @@ Pocket 3 : Total SASA : 72.975 Polar SASA : 34.331 Apolar SASA : 38.644 - Volume : 251.306 + Volume : 245.352 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.703 Mean alp. sph. solvent access : 0.441 @@ -62,13 +62,55 @@ Pocket 3 : Flexibility : 0.149 Pocket 4 : + Score : 0.109 + Druggability Score : 0.001 + Number of Alpha Spheres : 22 + Total SASA : 68.866 + Polar SASA : 30.222 + Apolar SASA : 38.644 + Volume : 348.112 + Mean local hydrophobic density : 5.000 + Mean alpha sphere radius : 4.052 + Mean alp. sph. solvent access : 0.605 + Apolar alpha sphere proportion : 0.273 + Hydrophobicity score: 8.846 + Volume score: 4.231 + Polarity score: 8 + Charge score : 0 + Proportion of polar atoms: 57.692 + Alpha sphere density : 3.539 + Cent. of mass - Alpha Sphere max dist: 9.040 + Flexibility : 0.444 + +Pocket 5 : + Score : 0.099 + Druggability Score : 0.000 + Number of Alpha Spheres : 22 + Total SASA : 49.935 + Polar SASA : 36.651 + Apolar SASA : 13.284 + Volume : 191.749 + Mean local hydrophobic density : 0.000 + Mean alpha sphere radius : 3.800 + Mean alp. sph. solvent access : 0.414 + Apolar alpha sphere proportion : 0.045 + Hydrophobicity score: 53.556 + Volume score: 4.667 + Polarity score: 3 + Charge score : 1 + Proportion of polar atoms: 66.667 + Alpha sphere density : 2.630 + Cent. of mass - Alpha Sphere max dist: 5.374 + Flexibility : 0.199 + +Pocket 6 : Score : 0.082 Druggability Score : 0.001 Number of Alpha Spheres : 17 Total SASA : 33.550 Polar SASA : 21.473 Apolar SASA : 12.076 - Volume : 114.796 + Volume : 113.865 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.603 Mean alp. sph. solvent access : 0.400 @@ -82,14 +124,14 @@ Pocket 4 : Cent. of mass - Alpha Sphere max dist: 3.596 Flexibility : 0.000 -Pocket 5 : +Pocket 7 : Score : 0.080 Druggability Score : 0.000 Number of Alpha Spheres : 15 Total SASA : 24.543 Polar SASA : 6.429 Apolar SASA : 18.114 - Volume : 111.658 + Volume : 111.778 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.630 Mean alp. sph. solvent access : 0.358 @@ -103,48 +145,6 @@ Pocket 5 : Cent. of mass - Alpha Sphere max dist: 3.746 Flexibility : 0.029 -Pocket 6 : - Score : 0.070 - Druggability Score : 0.000 - Number of Alpha Spheres : 16 - Total SASA : 49.935 - Polar SASA : 36.651 - Apolar SASA : 13.284 - Volume : 193.576 - Mean local hydrophobic density : 0.000 - Mean alpha sphere radius : 3.877 - Mean alp. sph. solvent access : 0.425 - Apolar alpha sphere proportion : 0.062 - Hydrophobicity score: 53.556 - Volume score: 4.667 - Polarity score: 3 - Charge score : 1 - Proportion of polar atoms: 71.429 - Alpha sphere density : 2.619 - Cent. of mass - Alpha Sphere max dist: 5.374 - Flexibility : 0.219 - -Pocket 7 : - Score : 0.057 - Druggability Score : 0.001 - Number of Alpha Spheres : 19 - Total SASA : 68.866 - Polar SASA : 30.222 - Apolar SASA : 38.644 - Volume : 342.085 - Mean local hydrophobic density : 4.000 - Mean alpha sphere radius : 4.088 - Mean alp. sph. solvent access : 0.606 - Apolar alpha sphere proportion : 0.263 - Hydrophobicity score: 8.846 - Volume score: 4.231 - Polarity score: 8 - Charge score : 0 - Proportion of polar atoms: 58.333 - Alpha sphere density : 3.141 - Cent. of mass - Alpha Sphere max dist: 8.122 - Flexibility : 0.463 - Pocket 8 : Score : 0.043 Druggability Score : 0.009 @@ -152,7 +152,7 @@ Pocket 8 : Total SASA : 81.162 Polar SASA : 10.803 Apolar SASA : 70.359 - Volume : 257.256 + Volume : 254.082 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 3.719 Mean alp. sph. solvent access : 0.435 @@ -167,13 +167,34 @@ Pocket 8 : Flexibility : 0.282 Pocket 9 : + Score : 0.040 + Druggability Score : 0.001 + Number of Alpha Spheres : 16 + Total SASA : 74.931 + Polar SASA : 39.910 + Apolar SASA : 35.021 + Volume : 265.169 + Mean local hydrophobic density : 6.000 + Mean alpha sphere radius : 3.866 + Mean alp. sph. solvent access : 0.612 + Apolar alpha sphere proportion : 0.438 + Hydrophobicity score: 9.700 + Volume score: 3.500 + Polarity score: 5 + Charge score : 0 + Proportion of polar atoms: 42.105 + Alpha sphere density : 3.366 + Cent. of mass - Alpha Sphere max dist: 6.920 + Flexibility : 0.332 + +Pocket 10 : Score : 0.033 Druggability Score : 0.000 Number of Alpha Spheres : 16 Total SASA : 59.946 Polar SASA : 41.831 Apolar SASA : 18.114 - Volume : 184.618 + Volume : 184.388 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.746 Mean alp. sph. solvent access : 0.505 @@ -187,14 +208,14 @@ Pocket 9 : Cent. of mass - Alpha Sphere max dist: 6.451 Flexibility : 0.408 -Pocket 10 : +Pocket 11 : Score : 0.028 Druggability Score : 0.004 Number of Alpha Spheres : 33 Total SASA : 107.153 Polar SASA : 31.072 Apolar SASA : 76.081 - Volume : 414.308 + Volume : 425.611 Mean local hydrophobic density : 14.750 Mean alpha sphere radius : 4.088 Mean alp. sph. solvent access : 0.593 @@ -208,14 +229,14 @@ Pocket 10 : Cent. of mass - Alpha Sphere max dist: 10.761 Flexibility : 0.370 -Pocket 11 : +Pocket 12 : Score : 0.023 Druggability Score : 0.000 Number of Alpha Spheres : 25 Total SASA : 95.745 Polar SASA : 55.893 Apolar SASA : 39.852 - Volume : 409.548 + Volume : 417.352 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.066 Mean alp. sph. solvent access : 0.569 @@ -229,60 +250,60 @@ Pocket 11 : Cent. of mass - Alpha Sphere max dist: 9.100 Flexibility : 0.243 -Pocket 12 : - Score : 0.017 - Druggability Score : 0.004 - Number of Alpha Spheres : 22 - Total SASA : 107.746 - Polar SASA : 36.496 - Apolar SASA : 71.250 - Volume : 398.422 - Mean local hydrophobic density : 10.000 - Mean alpha sphere radius : 4.226 - Mean alp. sph. solvent access : 0.682 - Apolar alpha sphere proportion : 0.500 - Hydrophobicity score: 21.364 - Volume score: 4.000 - Polarity score: 7 - Charge score : 2 - Proportion of polar atoms: 38.462 - Alpha sphere density : 4.246 - Cent. of mass - Alpha Sphere max dist: 10.728 - Flexibility : 0.234 - Pocket 13 : - Score : 0.004 - Druggability Score : 0.005 - Number of Alpha Spheres : 24 - Total SASA : 91.539 + Score : 0.014 + Druggability Score : 0.006 + Number of Alpha Spheres : 25 + Total SASA : 93.954 Polar SASA : 32.365 - Apolar SASA : 59.174 - Volume : 362.972 - Mean local hydrophobic density : 10.000 - Mean alpha sphere radius : 4.090 - Mean alp. sph. solvent access : 0.613 - Apolar alpha sphere proportion : 0.458 + Apolar SASA : 61.589 + Volume : 369.771 + Mean local hydrophobic density : 11.000 + Mean alpha sphere radius : 4.069 + Mean alp. sph. solvent access : 0.617 + Apolar alpha sphere proportion : 0.480 Hydrophobicity score: 19.000 Volume score: 4.091 Polarity score: 7 Charge score : 2 - Proportion of polar atoms: 43.478 - Alpha sphere density : 3.262 + Proportion of polar atoms: 41.667 + Alpha sphere density : 3.378 Cent. of mass - Alpha Sphere max dist: 9.735 - Flexibility : 0.215 + Flexibility : 0.248 Pocket 14 : - Score : 0.000 - Druggability Score : 0.478 - Number of Alpha Spheres : 37 + Score : 0.006 + Druggability Score : 0.009 + Number of Alpha Spheres : 29 + Total SASA : 113.512 + Polar SASA : 38.639 + Apolar SASA : 74.873 + Volume : 419.488 + Mean local hydrophobic density : 15.000 + Mean alpha sphere radius : 4.236 + Mean alp. sph. solvent access : 0.683 + Apolar alpha sphere proportion : 0.552 + Hydrophobicity score: 21.364 + Volume score: 4.000 + Polarity score: 7 + Charge score : 2 + Proportion of polar atoms: 37.037 + Alpha sphere density : 4.007 + Cent. of mass - Alpha Sphere max dist: 10.728 + Flexibility : 0.262 + +Pocket 15 : + Score : 0.005 + Druggability Score : 0.526 + Number of Alpha Spheres : 38 Total SASA : 113.179 Polar SASA : 12.946 Apolar SASA : 100.233 - Volume : 352.104 - Mean local hydrophobic density : 34.833 - Mean alpha sphere radius : 3.820 - Mean alp. sph. solvent access : 0.466 - Apolar alpha sphere proportion : 0.973 + Volume : 359.526 + Mean local hydrophobic density : 35.838 + Mean alpha sphere radius : 3.829 + Mean alp. sph. solvent access : 0.472 + Apolar alpha sphere proportion : 0.974 Hydrophobicity score: 67.091 Volume score: 5.727 Polarity score: 5 @@ -292,14 +313,14 @@ Pocket 14 : Cent. of mass - Alpha Sphere max dist: 7.998 Flexibility : 0.314 -Pocket 15 : +Pocket 16 : Score : -0.011 Druggability Score : 0.000 Number of Alpha Spheres : 17 Total SASA : 78.643 Polar SASA : 50.868 Apolar SASA : 27.775 - Volume : 268.552 + Volume : 268.902 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.747 Mean alp. sph. solvent access : 0.563 @@ -313,14 +334,14 @@ Pocket 15 : Cent. of mass - Alpha Sphere max dist: 7.698 Flexibility : 0.135 -Pocket 16 : +Pocket 17 : Score : -0.021 Druggability Score : 0.000 Number of Alpha Spheres : 17 Total SASA : 55.726 Polar SASA : 37.612 Apolar SASA : 18.114 - Volume : 173.256 + Volume : 171.872 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.984 Mean alp. sph. solvent access : 0.501 @@ -334,14 +355,14 @@ Pocket 16 : Cent. of mass - Alpha Sphere max dist: 3.476 Flexibility : 0.257 -Pocket 17 : +Pocket 18 : Score : -0.072 Druggability Score : 0.000 Number of Alpha Spheres : 16 Total SASA : 61.067 Polar SASA : 15.177 Apolar SASA : 45.890 - Volume : 163.457 + Volume : 164.296 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.903 Mean alp. sph. solvent access : 0.516 @@ -355,14 +376,14 @@ Pocket 17 : Cent. of mass - Alpha Sphere max dist: 3.520 Flexibility : 0.419 -Pocket 18 : +Pocket 19 : Score : -0.086 Druggability Score : 0.000 Number of Alpha Spheres : 21 Total SASA : 91.415 Polar SASA : 51.563 Apolar SASA : 39.852 - Volume : 208.251 + Volume : 208.742 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.840 Mean alp. sph. solvent access : 0.453 @@ -376,14 +397,14 @@ Pocket 18 : Cent. of mass - Alpha Sphere max dist: 6.556 Flexibility : 0.240 -Pocket 19 : +Pocket 20 : Score : -0.094 Druggability Score : 0.000 Number of Alpha Spheres : 21 Total SASA : 94.090 Polar SASA : 32.343 Apolar SASA : 61.747 - Volume : 263.312 + Volume : 269.433 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.009 Mean alp. sph. solvent access : 0.541 diff --git a/tests/reference_output/1ATP_out/1ATP_out.pdb b/tests/reference_output/1ATP_out/1ATP_out.pdb index d35b2b8..0370866 100644 --- a/tests/reference_output/1ATP_out/1ATP_out.pdb +++ b/tests/reference_output/1ATP_out/1ATP_out.pdb @@ -646,7 +646,7 @@ ATOM 645 CD ARG E 93 6.886 10.727 -18.473 0.00 0.00 C 0 ATOM 646 NE ARG E 93 6.095 10.298 -19.631 0.00 0.00 N 0 ATOM 647 CZ ARG E 93 6.560 10.340 -20.871 0.00 0.00 C 0 ATOM 648 NH1 ARG E 93 7.787 10.781 -21.149 0.48 8.75 N 0 -ATOM 649 NH2 ARG E 93 5.771 9.927 -21.855 0.00 0.00 N 0 +ATOM 649 NH2 ARG E 93 5.771 9.927 -21.855 0.75 5.47 N 0 ATOM 650 N ILE E 94 6.034 8.958 -13.851 0.00 0.00 N 0 ATOM 651 CA ILE E 94 5.590 7.635 -13.494 0.00 0.00 C 0 ATOM 652 C ILE E 94 4.545 7.667 -12.365 0.00 0.00 C 0 @@ -687,15 +687,15 @@ ATOM 686 CG2 VAL E 98 1.743 4.723 -10.025 0.00 0.00 C 0 ATOM 687 N ASN E 99 -1.719 3.411 -10.827 0.00 0.00 N 0 ATOM 688 CA ASN E 99 -2.921 3.314 -10.023 0.00 0.00 C 0 ATOM 689 C ASN E 99 -3.050 1.931 -9.481 0.00 0.00 C 0 -ATOM 690 O ASN E 99 -3.515 0.989 -10.120 0.29 5.36 O 0 +ATOM 690 O ASN E 99 -3.515 0.989 -10.120 0.54 5.36 O 0 ATOM 691 CB ASN E 99 -4.185 3.729 -10.763 0.00 0.00 C 0 ATOM 692 CG ASN E 99 -5.320 4.026 -9.805 0.00 0.00 C 0 ATOM 693 OD1 ASN E 99 -6.483 3.685 -10.070 0.00 0.00 O 0 -ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.38 7.66 N 0 +ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.44 7.66 N 0 ATOM 695 N PHE E 100 -2.598 1.813 -8.277 0.00 0.00 N 0 ATOM 696 CA PHE E 100 -2.638 0.554 -7.644 0.00 0.00 C 0 ATOM 697 C PHE E 100 -2.909 0.728 -6.149 0.00 0.00 C 0 -ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.25 2.14 O 0 +ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.62 2.14 O 0 ATOM 699 CB PHE E 100 -1.337 -0.186 -7.990 0.00 0.00 C 0 ATOM 700 CG PHE E 100 -1.483 -1.674 -7.933 0.00 0.00 C 0 ATOM 701 CD1 PHE E 100 -2.205 -2.364 -8.906 0.00 0.00 C 0 @@ -724,7 +724,7 @@ ATOM 723 CZ PHE E 102 -2.527 -4.925 -1.921 0.00 0.00 C 0 ATOM 724 N LEU E 103 0.334 1.700 -3.919 0.00 0.00 N 0 ATOM 725 CA LEU E 103 1.241 2.784 -4.347 0.00 0.00 C 0 ATOM 726 C LEU E 103 0.749 4.089 -3.796 0.00 0.00 C 0 -ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.61 1.07 O 0 +ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.59 1.07 O 0 ATOM 728 CB LEU E 103 1.213 2.937 -5.870 0.00 0.00 C 0 ATOM 729 CG LEU E 103 1.578 1.681 -6.608 0.00 0.00 C 0 ATOM 730 CD1 LEU E 103 1.628 1.988 -8.084 0.00 0.00 C 0 @@ -900,12 +900,12 @@ ATOM 899 O VAL E 123 2.379 7.571 6.588 0.00 0.00 O 0 ATOM 900 CB VAL E 123 1.312 6.675 4.043 0.00 0.00 C 0 ATOM 901 CG1 VAL E 123 0.876 5.274 4.476 0.00 0.00 C 0 ATOM 902 CG2 VAL E 123 0.869 6.887 2.606 0.00 0.00 C 0 -ATOM 903 N ALA E 124 0.277 8.059 7.264 0.56 2.19 N 0 +ATOM 903 N ALA E 124 0.277 8.059 7.264 0.58 2.19 N 0 ATOM 904 CA ALA E 124 0.541 8.224 8.688 0.00 0.00 C 0 ATOM 905 C ALA E 124 1.225 7.118 9.488 0.00 0.00 C 0 ATOM 906 O ALA E 124 1.922 7.395 10.462 0.00 0.00 O 0 ATOM 907 CB ALA E 124 -0.748 8.672 9.338 0.00 0.00 C 0 -ATOM 908 N GLY E 125 1.015 5.876 9.074 0.63 1.09 N 0 +ATOM 908 N GLY E 125 1.015 5.876 9.074 0.64 1.09 N 0 ATOM 909 CA GLY E 125 1.555 4.691 9.734 0.00 0.00 C 0 ATOM 910 C GLY E 125 3.045 4.695 10.059 0.00 0.00 C 0 ATOM 911 O GLY E 125 3.471 4.006 10.976 0.00 0.00 O 0 @@ -1476,8 +1476,8 @@ ATOM 1475 NZ LYS E 192 6.147 -1.606 -25.363 0.00 0.00 N 0 ATOM 1476 N GLY E 193 13.853 -3.580 -22.155 0.73 5.47 N 0 ATOM 1477 CA GLY E 193 15.252 -3.808 -22.491 0.00 0.00 C 0 ATOM 1478 C GLY E 193 16.106 -3.666 -21.255 0.00 0.00 C 0 -ATOM 1479 O GLY E 193 15.586 -3.597 -20.134 0.52 2.14 O 0 -ATOM 1480 N ARG E 194 17.413 -3.606 -21.463 0.61 1.09 N 0 +ATOM 1479 O GLY E 193 15.586 -3.597 -20.134 0.56 2.14 O 0 +ATOM 1480 N ARG E 194 17.413 -3.606 -21.463 0.50 2.19 N 0 ATOM 1481 CA ARG E 194 18.350 -3.475 -20.356 0.00 0.00 C 0 ATOM 1482 C ARG E 194 18.610 -2.023 -19.983 0.00 0.00 C 0 ATOM 1483 O ARG E 194 18.393 -1.097 -20.755 0.42 8.57 O 0 @@ -1593,7 +1593,7 @@ ATOM 1592 O PRO E 207 26.079 -7.376 -9.458 0.00 0.00 O 0 ATOM 1593 CB PRO E 207 25.015 -10.343 -8.090 0.00 0.00 C 0 ATOM 1594 CG PRO E 207 23.733 -10.957 -7.503 0.00 0.00 C 0 ATOM 1595 CD PRO E 207 22.688 -9.842 -7.414 0.00 0.00 C 0 -ATOM 1596 N GLU E 208 24.232 -8.340 -10.426 0.00 0.00 N 0 +ATOM 1596 N GLU E 208 24.232 -8.340 -10.426 0.71 1.09 N 0 ATOM 1597 CA GLU E 208 24.400 -7.728 -11.729 0.00 0.00 C 0 ATOM 1598 C GLU E 208 24.440 -6.220 -11.720 0.00 0.00 C 0 ATOM 1599 O GLU E 208 24.918 -5.636 -12.675 0.00 0.00 O 0 @@ -1640,7 +1640,7 @@ ATOM 1639 CB LYS E 213 26.843 -7.214 -16.003 0.00 0.00 C 0 ATOM 1640 CG LYS E 213 25.723 -8.018 -15.380 0.00 0.00 C 0 ATOM 1641 CD LYS E 213 26.199 -9.421 -14.991 0.00 0.00 C 0 ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0 -ATOM 1643 NZ LYS E 213 25.482 -11.819 -14.825 0.26 8.75 N 0 +ATOM 1643 NZ LYS E 213 25.482 -11.819 -14.825 0.45 6.56 N 0 ATOM 1644 N GLY E 214 24.415 -4.671 -16.928 0.00 0.00 N 0 ATOM 1645 CA GLY E 214 23.223 -4.551 -17.748 0.00 0.00 C 0 ATOM 1646 C GLY E 214 22.169 -5.335 -17.005 0.00 0.00 C 0 @@ -1799,7 +1799,7 @@ ATOM 1798 CB ALA E 232 11.719 -13.481 8.309 0.00 0.00 C 0 ATOM 1799 N ALA E 233 14.312 -11.998 9.592 0.00 0.00 N 0 ATOM 1800 CA ALA E 233 15.527 -12.092 10.379 0.00 0.00 C 0 ATOM 1801 C ALA E 233 15.768 -10.910 11.290 0.00 0.00 C 0 -ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.56 5.36 O 0 +ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.55 5.36 O 0 ATOM 1803 CB ALA E 233 16.733 -12.290 9.474 0.00 0.00 C 0 ATOM 1804 N GLY E 234 15.468 -9.696 10.806 0.00 0.00 N 0 ATOM 1805 CA GLY E 234 15.706 -8.510 11.643 0.00 0.00 C 0 @@ -1910,7 +1910,7 @@ ATOM 1909 CD1 ILE E 246 26.352 -2.482 3.034 0.00 0.00 C 0 ATOM 1910 N TYR E 247 28.930 -4.899 -1.040 0.00 0.00 N 0 ATOM 1911 CA TYR E 247 28.932 -5.299 -2.428 0.00 0.00 C 0 ATOM 1912 C TYR E 247 29.674 -6.578 -2.659 0.00 0.00 C 0 -ATOM 1913 O TYR E 247 29.345 -7.403 -3.522 0.67 1.07 O 0 +ATOM 1913 O TYR E 247 29.345 -7.403 -3.522 0.64 1.07 O 0 ATOM 1914 CB TYR E 247 29.713 -4.253 -3.197 0.00 0.00 C 0 ATOM 1915 CG TYR E 247 29.007 -2.957 -3.138 0.00 0.00 C 0 ATOM 1916 CD1 TYR E 247 27.676 -2.906 -2.722 0.00 0.00 C 0 @@ -1922,7 +1922,7 @@ ATOM 1921 OH TYR E 247 27.031 0.678 -2.988 0.00 0.00 O 0 ATOM 1922 N GLU E 248 30.715 -6.689 -1.873 0.70 1.09 N 0 ATOM 1923 CA GLU E 248 31.620 -7.804 -1.918 0.00 0.00 C 0 ATOM 1924 C GLU E 248 30.999 -9.087 -1.377 0.00 0.00 C 0 -ATOM 1925 O GLU E 248 31.207 -10.190 -1.914 0.00 0.00 O 0 +ATOM 1925 O GLU E 248 31.207 -10.190 -1.914 0.57 3.21 O 0 ATOM 1926 CB GLU E 248 32.886 -7.341 -1.169 0.00 0.00 C 0 ATOM 1927 CG GLU E 248 34.077 -8.301 -1.197 0.00 0.00 C 0 ATOM 1928 CD GLU E 248 35.147 -7.804 -0.268 0.00 0.00 C 0 @@ -2026,7 +2026,7 @@ ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0 ATOM 2026 N PHE E 261 14.083 -19.945 10.539 0.00 0.00 N 0 ATOM 2027 CA PHE E 261 13.535 -19.792 9.207 0.00 0.00 C 0 ATOM 2028 C PHE E 261 13.045 -21.135 8.720 0.00 0.00 C 0 -ATOM 2029 O PHE E 261 13.816 -22.053 8.435 0.00 0.00 O 0 +ATOM 2029 O PHE E 261 13.816 -22.053 8.435 0.56 2.14 O 0 ATOM 2030 CB PHE E 261 14.599 -19.316 8.185 0.00 0.00 C 0 ATOM 2031 CG PHE E 261 14.806 -17.820 8.019 0.00 0.00 C 0 ATOM 2032 CD1 PHE E 261 14.491 -16.917 9.037 0.00 0.00 C 0 @@ -2142,7 +2142,7 @@ ATOM 2141 NE2 GLN E 274 20.437 -19.863 -7.581 0.00 0.00 N 0 ATOM 2142 N VAL E 275 22.053 -15.756 -7.493 0.39 1.09 N 0 ATOM 2143 CA VAL E 275 23.041 -14.929 -8.125 0.00 0.00 C 0 ATOM 2144 C VAL E 275 22.956 -14.980 -9.637 0.00 0.00 C 0 -ATOM 2145 O VAL E 275 23.169 -13.971 -10.330 0.54 4.29 O 0 +ATOM 2145 O VAL E 275 23.169 -13.971 -10.330 0.62 3.21 O 0 ATOM 2146 CB VAL E 275 24.415 -15.282 -7.610 0.00 0.00 C 0 ATOM 2147 CG1 VAL E 275 25.459 -14.864 -8.632 0.00 0.00 C 0 ATOM 2148 CG2 VAL E 275 24.642 -14.578 -6.275 0.00 0.00 C 0 @@ -2348,7 +2348,7 @@ ATOM 2347 CG2 THR E 299 -2.447 -21.354 4.609 0.00 0.00 C 0 ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0 ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0 ATOM 2350 C THR E 300 -3.272 -16.503 -0.059 0.00 0.00 C 0 -ATOM 2351 O THR E 300 -3.232 -17.242 -1.051 0.44 7.50 O 0 +ATOM 2351 O THR E 300 -3.232 -17.242 -1.051 0.37 7.50 O 0 ATOM 2352 CB THR E 300 -0.854 -15.926 0.276 0.00 0.00 C 0 ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0 ATOM 2354 CG2 THR E 300 -1.073 -14.452 -0.121 0.00 0.00 C 0 @@ -2360,7 +2360,7 @@ ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0 ATOM 2360 CG ASP E 301 -8.002 -15.619 -0.946 0.00 0.00 C 0 ATOM 2361 OD1 ASP E 301 -7.737 -15.332 -2.203 0.00 0.00 O 0 ATOM 2362 OD2 ASP E 301 -9.085 -16.031 -0.564 0.48 5.36 O 0 -ATOM 2363 N TRP E 302 -4.419 -14.435 -2.580 0.00 0.00 N 0 +ATOM 2363 N TRP E 302 -4.419 -14.435 -2.580 0.65 1.09 N 0 ATOM 2364 CA TRP E 302 -3.982 -13.322 -3.396 0.00 0.00 C 0 ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0 ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0 @@ -2641,7 +2641,7 @@ ATOM 2640 OE2 GLU E 334 13.291 25.822 9.558 0.00 0.00 O 0 ATOM 2641 N ILE E 335 12.203 26.725 3.854 0.00 0.00 N 0 ATOM 2642 CA ILE E 335 12.049 26.691 2.398 0.00 0.00 C 0 ATOM 2643 C ILE E 335 12.446 27.985 1.716 0.00 0.00 C 0 -ATOM 2644 O ILE E 335 12.163 29.083 2.201 0.52 5.36 O 0 +ATOM 2644 O ILE E 335 12.163 29.083 2.201 0.00 0.00 O 0 ATOM 2645 CB ILE E 335 10.671 26.195 2.001 0.00 0.00 C 0 ATOM 2646 CG1 ILE E 335 10.465 24.754 2.439 0.00 0.00 C 0 ATOM 2647 CG2 ILE E 335 10.550 26.263 0.508 0.00 0.00 C 0 @@ -2864,7 +2864,7 @@ ATOM 2864 CA THR I 16 21.473 0.347 11.687 0.00 0.00 C 0 ATOM 2865 C THR I 16 20.444 1.417 11.434 0.00 0.00 C 0 ATOM 2866 O THR I 16 19.248 1.152 11.424 0.90 2.14 O 0 ATOM 2867 CB THR I 16 21.546 -0.023 13.173 0.00 0.00 C 0 -ATOM 2868 OG1 THR I 16 21.904 1.104 13.931 0.67 6.43 O 0 +ATOM 2868 OG1 THR I 16 21.904 1.104 13.931 0.71 6.43 O 0 ATOM 2869 CG2 THR I 16 22.534 -1.169 13.418 0.00 0.00 C 0 ATOM 2870 N GLY I 17 20.906 2.640 11.216 0.47 2.19 N 0 ATOM 2871 CA GLY I 17 19.967 3.723 10.956 0.00 0.00 C 0 @@ -2913,7 +2913,7 @@ ATOM 2913 CB ILE I 22 24.029 4.668 -4.303 0.00 0.00 C 0 ATOM 2914 CG1 ILE I 22 23.283 3.971 -5.449 0.00 0.00 C 0 ATOM 2915 CG2 ILE I 22 24.287 3.669 -3.197 0.00 0.00 C 0 ATOM 2916 CD1 ILE I 22 23.801 2.571 -5.800 0.00 0.00 C 0 -ATOM 2917 N HIS I 23 24.061 7.558 -5.323 0.56 1.09 N 0 +ATOM 2917 N HIS I 23 24.061 7.558 -5.323 0.53 1.09 N 0 ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0 ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0 ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0 @@ -2926,32 +2926,32 @@ ATOM 2926 NE2 HIS I 23 25.901 11.869 -4.243 0.00 0.00 N 0 ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0 ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0 ATOM 2929 C ASP I 24 27.941 9.342 -6.727 0.00 0.00 C 0 -ATOM 2930 O ASP I 24 28.047 8.166 -6.331 0.20 8.57 O 0 +ATOM 2930 O ASP I 24 28.047 8.166 -6.331 0.15 8.57 O 0 ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0 ATOM 2932 CG ASP I 24 28.836 10.631 -9.307 0.00 0.00 C 0 ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0 ATOM 2934 OD2 ASP I 24 29.909 10.950 -8.821 0.00 0.00 O 0 ATOM 2935 OXT ASP I 24 28.447 10.333 -6.142 0.00 0.00 O 0 -HETATM 3438 POL STP C 1 12.696 10.125 0.572 0.00 0.00 Ve -HETATM 3438 POL STP C 1 12.658 10.336 0.615 0.00 0.00 Ve -HETATM 3450 POL STP C 1 15.748 7.295 2.281 0.00 0.00 Ve -HETATM 3450 POL STP C 1 15.893 7.629 1.836 0.00 0.00 Ve -HETATM 3452 POL STP C 1 15.737 7.221 2.651 0.00 0.00 Ve -HETATM 4105 POL STP C 1 15.587 7.185 2.383 0.00 0.00 Ve -HETATM 4105 POL STP C 1 15.560 7.162 2.428 0.00 0.00 Ve -HETATM 4105 POL STP C 1 15.411 6.698 2.817 0.00 0.00 Ve -HETATM 4141 POL STP C 1 16.502 8.143 -0.698 0.00 0.00 Ve -HETATM 4141 POL STP C 1 16.245 8.195 -0.256 0.00 0.00 Ve -HETATM 4141 POL STP C 1 16.747 8.027 0.402 0.00 0.00 Ve +HETATM 3437 POL STP C 1 12.696 10.125 0.572 0.00 0.00 Ve +HETATM 3437 POL STP C 1 12.658 10.336 0.615 0.00 0.00 Ve +HETATM 3449 POL STP C 1 15.748 7.295 2.281 0.00 0.00 Ve +HETATM 3449 POL STP C 1 15.893 7.629 1.836 0.00 0.00 Ve +HETATM 3451 POL STP C 1 15.737 7.221 2.651 0.00 0.00 Ve +HETATM 4103 POL STP C 1 15.587 7.185 2.383 0.00 0.00 Ve +HETATM 4103 POL STP C 1 15.560 7.162 2.428 0.00 0.00 Ve +HETATM 4103 POL STP C 1 15.411 6.698 2.817 0.00 0.00 Ve +HETATM 4139 POL STP C 1 16.502 8.143 -0.698 0.00 0.00 Ve +HETATM 4139 POL STP C 1 16.245 8.195 -0.256 0.00 0.00 Ve +HETATM 4139 POL STP C 1 16.747 8.027 0.402 0.00 0.00 Ve HETATM 12 APOL STP C 1 8.391 9.917 4.429 0.00 0.00 Ve HETATM 13 APOL STP C 1 4.608 9.454 4.528 0.00 0.00 Ve -HETATM 4883 POL STP C 1 12.160 9.989 0.796 0.00 0.00 Ve +HETATM 4877 POL STP C 1 12.160 9.989 0.796 0.00 0.00 Ve HETATM 15 APOL STP C 1 8.419 9.736 3.826 0.00 0.00 Ve -HETATM 5467 POL STP C 1 11.311 9.970 2.834 0.00 0.00 Ve -HETATM 5467 POL STP C 1 10.943 9.949 3.228 0.00 0.00 Ve -HETATM 5719 POL STP C 1 3.964 10.063 4.903 0.00 0.00 Ve -HETATM 5719 POL STP C 1 4.493 9.803 4.348 0.00 0.00 Ve -HETATM 6755 POL STP C 1 8.901 9.248 5.088 0.00 0.00 Ve +HETATM 5461 POL STP C 1 11.311 9.970 2.834 0.00 0.00 Ve +HETATM 5461 POL STP C 1 10.943 9.949 3.228 0.00 0.00 Ve +HETATM 5713 POL STP C 1 3.964 10.063 4.903 0.00 0.00 Ve +HETATM 5713 POL STP C 1 4.493 9.803 4.348 0.00 0.00 Ve +HETATM 6747 POL STP C 1 8.901 9.248 5.088 0.00 0.00 Ve HETATM 21 APOL STP C 1 7.945 9.977 4.425 0.00 0.00 Ve HETATM 22 APOL STP C 1 5.641 10.208 4.133 0.00 0.00 Ve HETATM 23 APOL STP C 1 5.137 9.948 4.335 0.00 0.00 Ve @@ -2960,84 +2960,84 @@ HETATM 25 APOL STP C 1 5.539 10.237 4.137 0.00 0.00 Ve HETATM 26 APOL STP C 1 5.166 10.162 4.234 0.00 0.00 Ve HETATM 27 APOL STP C 1 4.419 10.241 4.427 0.00 0.00 Ve HETATM 28 APOL STP C 1 4.642 10.149 4.193 0.00 0.00 Ve -HETATM 7501 POL STP C 1 15.028 10.431 -1.579 0.00 0.00 Ve -HETATM 7501 POL STP C 1 15.448 9.997 -1.468 0.00 0.00 Ve -HETATM 7513 POL STP C 1 11.920 10.913 2.425 0.00 0.00 Ve -HETATM 7513 POL STP C 1 12.555 10.431 0.673 0.00 0.00 Ve -HETATM 7513 POL STP C 1 12.398 10.456 0.747 0.00 0.00 Ve -HETATM 7513 POL STP C 1 12.462 10.651 0.708 0.00 0.00 Ve -HETATM 7520 POL STP C 1 13.408 11.474 -0.038 0.00 0.00 Ve -HETATM 7522 POL STP C 1 12.575 11.875 1.278 0.00 0.00 Ve -HETATM 7524 POL STP C 1 12.622 11.440 0.498 0.00 0.00 Ve -HETATM 7524 POL STP C 1 12.543 11.701 0.360 0.00 0.00 Ve -HETATM 7841 POL STP C 1 10.964 9.954 3.310 0.00 0.00 Ve -HETATM 7841 POL STP C 1 10.084 9.342 3.463 0.00 0.00 Ve +HETATM 7488 POL STP C 1 15.028 10.431 -1.579 0.00 0.00 Ve +HETATM 7488 POL STP C 1 15.448 9.997 -1.468 0.00 0.00 Ve +HETATM 7500 POL STP C 1 11.920 10.913 2.425 0.00 0.00 Ve +HETATM 7500 POL STP C 1 12.555 10.431 0.673 0.00 0.00 Ve +HETATM 7500 POL STP C 1 12.398 10.456 0.747 0.00 0.00 Ve +HETATM 7500 POL STP C 1 12.462 10.651 0.708 0.00 0.00 Ve +HETATM 7507 POL STP C 1 13.408 11.474 -0.038 0.00 0.00 Ve +HETATM 7509 POL STP C 1 12.575 11.875 1.278 0.00 0.00 Ve +HETATM 7511 POL STP C 1 12.622 11.440 0.498 0.00 0.00 Ve +HETATM 7511 POL STP C 1 12.543 11.701 0.360 0.00 0.00 Ve +HETATM 7828 POL STP C 1 10.964 9.954 3.310 0.00 0.00 Ve +HETATM 7828 POL STP C 1 10.084 9.342 3.463 0.00 0.00 Ve HETATM 41 APOL STP C 1 10.913 9.938 3.249 0.00 0.00 Ve HETATM 42 APOL STP C 1 8.417 9.911 4.438 0.00 0.00 Ve -HETATM 7843 POL STP C 1 8.933 9.304 4.971 0.00 0.00 Ve +HETATM 7830 POL STP C 1 8.933 9.304 4.971 0.00 0.00 Ve HETATM 44 APOL STP C 1 9.300 9.308 3.778 0.00 0.00 Ve HETATM 45 APOL STP C 1 8.797 9.677 4.062 0.00 0.00 Ve HETATM 46 APOL STP C 1 8.647 9.616 4.763 0.00 0.00 Ve HETATM 47 APOL STP C 1 8.438 9.899 4.628 0.00 0.00 Ve HETATM 48 APOL STP C 1 8.422 9.882 4.527 0.00 0.00 Ve HETATM 49 APOL STP C 1 8.477 10.165 4.509 0.00 0.00 Ve -HETATM 7863 POL STP C 1 8.499 10.142 4.794 0.00 0.00 Ve -HETATM 7863 POL STP C 1 8.496 10.107 4.758 0.00 0.00 Ve -HETATM 8242 POL STP C 1 16.898 7.905 0.868 0.00 0.00 Ve -HETATM 8242 POL STP C 1 16.869 7.884 0.943 0.00 0.00 Ve +HETATM 7850 POL STP C 1 8.499 10.142 4.794 0.00 0.00 Ve +HETATM 7850 POL STP C 1 8.496 10.107 4.758 0.00 0.00 Ve +HETATM 8228 POL STP C 1 16.898 7.905 0.868 0.00 0.00 Ve +HETATM 8228 POL STP C 1 16.869 7.884 0.943 0.00 0.00 Ve HETATM 54 APOL STP C 1 4.361 10.400 4.200 0.00 0.00 Ve -HETATM 8294 POL STP C 1 3.879 9.828 2.663 0.00 0.00 Ve +HETATM 8280 POL STP C 1 3.879 9.828 2.663 0.00 0.00 Ve HETATM 56 APOL STP C 1 5.222 10.328 3.927 0.00 0.00 Ve HETATM 57 APOL STP C 1 4.638 10.187 4.121 0.00 0.00 Ve -HETATM10323 POL STP C 1 16.512 8.151 -0.730 0.00 0.00 Ve -HETATM10323 POL STP C 1 16.501 8.709 -1.584 0.00 0.00 Ve -HETATM10323 POL STP C 1 16.508 8.126 -0.728 0.00 0.00 Ve +HETATM10299 POL STP C 1 16.512 8.151 -0.730 0.00 0.00 Ve +HETATM10299 POL STP C 1 16.501 8.709 -1.584 0.00 0.00 Ve +HETATM10299 POL STP C 1 16.508 8.126 -0.728 0.00 0.00 Ve HETATM 61 APOL STP C 1 7.098 10.540 1.083 0.00 0.00 Ve HETATM 62 APOL STP C 1 5.770 10.197 1.723 0.00 0.00 Ve HETATM 63 APOL STP C 1 5.664 10.226 1.757 0.00 0.00 Ve HETATM 64 APOL STP C 1 4.772 9.928 1.248 0.00 0.00 Ve -HETATM13747 POL STP C 1 11.132 9.536 0.429 0.00 0.00 Ve -HETATM13747 POL STP C 1 10.011 9.555 -0.632 0.00 0.00 Ve -HETATM13802 POL STP C 1 11.311 9.372 -0.515 0.00 0.00 Ve -HETATM13912 POL STP C 1 14.016 11.694 -0.593 0.00 0.00 Ve -HETATM14329 POL STP C 1 9.627 10.169 -0.589 0.00 0.00 Ve +HETATM13710 POL STP C 1 11.132 9.536 0.429 0.00 0.00 Ve +HETATM13710 POL STP C 1 10.011 9.555 -0.632 0.00 0.00 Ve +HETATM13765 POL STP C 1 11.311 9.372 -0.515 0.00 0.00 Ve +HETATM13875 POL STP C 1 14.016 11.694 -0.593 0.00 0.00 Ve +HETATM14292 POL STP C 1 9.627 10.169 -0.589 0.00 0.00 Ve HETATM 70 APOL STP C 1 8.473 10.880 -0.785 0.00 0.00 Ve HETATM 71 APOL STP C 1 4.769 9.927 1.247 0.00 0.00 Ve HETATM 72 APOL STP C 1 4.412 9.621 0.996 0.00 0.00 Ve HETATM 73 APOL STP C 1 4.769 9.927 1.247 0.00 0.00 Ve HETATM 74 APOL STP C 1 4.289 9.742 1.121 0.00 0.00 Ve HETATM 75 APOL STP C 1 4.327 9.797 1.169 0.00 0.00 Ve -HETATM14877 POL STP C 1 15.472 10.546 -1.499 0.00 0.00 Ve -HETATM14886 POL STP C 1 15.057 10.749 -1.594 0.00 0.00 Ve -HETATM14886 POL STP C 1 14.976 11.017 -1.509 0.00 0.00 Ve -HETATM14886 POL STP C 1 15.047 11.161 -1.927 0.00 0.00 Ve -HETATM15730 POL STP C 1 9.031 8.924 6.153 0.00 0.00 Ve -HETATM17012 POL STP C 1 14.459 6.786 2.374 0.00 0.00 Ve -HETATM17012 POL STP C 1 14.767 7.308 1.990 0.00 0.00 Ve -HETATM17012 POL STP C 1 11.581 9.247 1.361 0.00 0.00 Ve -HETATM17012 POL STP C 1 11.373 9.098 1.697 0.00 0.00 Ve -HETATM17012 POL STP C 1 14.886 7.436 1.738 0.00 0.00 Ve -HETATM17013 POL STP C 1 14.831 7.840 1.220 0.00 0.00 Ve -HETATM17013 POL STP C 1 14.929 7.783 1.201 0.00 0.00 Ve -HETATM17013 POL STP C 1 14.927 7.767 1.259 0.00 0.00 Ve +HETATM14833 POL STP C 1 15.472 10.546 -1.499 0.00 0.00 Ve +HETATM14842 POL STP C 1 15.057 10.749 -1.594 0.00 0.00 Ve +HETATM14842 POL STP C 1 14.976 11.017 -1.509 0.00 0.00 Ve +HETATM14842 POL STP C 1 15.047 11.161 -1.927 0.00 0.00 Ve +HETATM15685 POL STP C 1 9.031 8.924 6.153 0.00 0.00 Ve +HETATM16962 POL STP C 1 14.459 6.786 2.374 0.00 0.00 Ve +HETATM16962 POL STP C 1 14.767 7.308 1.990 0.00 0.00 Ve +HETATM16962 POL STP C 1 11.581 9.247 1.361 0.00 0.00 Ve +HETATM16962 POL STP C 1 11.373 9.098 1.697 0.00 0.00 Ve +HETATM16962 POL STP C 1 14.886 7.436 1.738 0.00 0.00 Ve +HETATM16963 POL STP C 1 14.831 7.840 1.220 0.00 0.00 Ve +HETATM16963 POL STP C 1 14.929 7.783 1.201 0.00 0.00 Ve +HETATM16963 POL STP C 1 14.927 7.767 1.259 0.00 0.00 Ve HETATM 89 APOL STP C 1 8.772 8.499 5.722 0.00 0.00 Ve -HETATM19255 POL STP C 1 10.096 9.193 3.267 0.00 0.00 Ve -HETATM19255 POL STP C 1 11.325 9.075 1.723 0.00 0.00 Ve -HETATM20666 POL STP C 1 11.202 9.037 1.672 0.00 0.00 Ve +HETATM19202 POL STP C 1 10.096 9.193 3.267 0.00 0.00 Ve +HETATM19202 POL STP C 1 11.325 9.075 1.723 0.00 0.00 Ve +HETATM20608 POL STP C 1 11.202 9.037 1.672 0.00 0.00 Ve HETATM 93 APOL STP C 1 11.147 9.165 1.033 0.00 0.00 Ve -HETATM20666 POL STP C 1 11.183 9.143 1.108 0.00 0.00 Ve -HETATM20666 POL STP C 1 11.164 9.093 1.052 0.00 0.00 Ve -HETATM20666 POL STP C 1 10.152 9.628 -0.115 0.00 0.00 Ve -HETATM20666 POL STP C 1 10.159 9.604 -0.140 0.00 0.00 Ve +HETATM20608 POL STP C 1 11.183 9.143 1.108 0.00 0.00 Ve +HETATM20608 POL STP C 1 11.164 9.093 1.052 0.00 0.00 Ve +HETATM20608 POL STP C 1 10.152 9.628 -0.115 0.00 0.00 Ve +HETATM20608 POL STP C 1 10.159 9.604 -0.140 0.00 0.00 Ve HETATM 98 APOL STP C 1 10.214 9.605 -0.074 0.00 0.00 Ve -HETATM20668 POL STP C 1 9.953 9.182 -0.393 0.00 0.00 Ve +HETATM20610 POL STP C 1 9.953 9.182 -0.393 0.00 0.00 Ve HETATM 100 APOL STP C 1 6.802 9.905 1.993 0.00 0.00 Ve HETATM 101 APOL STP C 1 7.362 10.012 1.775 0.00 0.00 Ve HETATM 102 APOL STP C 1 7.845 9.601 3.100 0.00 0.00 Ve HETATM 103 APOL STP C 1 8.025 9.593 3.157 0.00 0.00 Ve HETATM 104 APOL STP C 1 9.377 9.170 3.567 0.00 0.00 Ve -HETATM20674 POL STP C 1 9.399 8.934 3.561 0.00 0.00 Ve -HETATM20674 POL STP C 1 9.649 9.131 3.392 0.00 0.00 Ve +HETATM20616 POL STP C 1 9.399 8.934 3.561 0.00 0.00 Ve +HETATM20616 POL STP C 1 9.649 9.131 3.392 0.00 0.00 Ve HETATM 1 APOL STP C 2 5.666 -2.347 9.650 0.00 0.00 Ve HETATM 2 APOL STP C 2 5.663 -2.342 9.659 0.00 0.00 Ve HETATM 3 APOL STP C 2 4.857 -3.237 11.687 0.00 0.00 Ve @@ -3056,125 +3056,134 @@ HETATM 15 APOL STP C 2 4.423 -1.750 10.637 0.00 0.00 Ve HETATM 16 APOL STP C 2 4.474 -1.928 10.609 0.00 0.00 Ve HETATM 17 APOL STP C 2 4.552 -2.069 10.740 0.00 0.00 Ve HETATM 18 APOL STP C 2 4.780 -3.687 12.261 0.00 0.00 Ve -HETATM 4114 POL STP C 3 10.707 8.465 9.562 0.00 0.00 Ve -HETATM 8016 POL STP C 3 11.897 7.600 10.387 0.00 0.00 Ve -HETATM 8016 POL STP C 3 11.713 7.651 10.429 0.00 0.00 Ve -HETATM10532 POL STP C 3 11.722 7.673 10.440 0.00 0.00 Ve -HETATM10534 POL STP C 3 11.706 7.635 10.442 0.00 0.00 Ve -HETATM10778 POL STP C 3 13.057 5.577 11.209 0.00 0.00 Ve +HETATM 4112 POL STP C 3 10.707 8.465 9.562 0.00 0.00 Ve +HETATM 8003 POL STP C 3 11.897 7.600 10.387 0.00 0.00 Ve +HETATM 8003 POL STP C 3 11.713 7.651 10.429 0.00 0.00 Ve +HETATM10508 POL STP C 3 11.722 7.673 10.440 0.00 0.00 Ve +HETATM10510 POL STP C 3 11.706 7.635 10.442 0.00 0.00 Ve +HETATM10754 POL STP C 3 13.057 5.577 11.209 0.00 0.00 Ve HETATM 7 APOL STP C 3 13.599 4.782 12.622 0.00 0.00 Ve -HETATM14279 POL STP C 3 12.926 5.521 11.298 0.00 0.00 Ve -HETATM14282 POL STP C 3 11.593 6.620 11.138 0.00 0.00 Ve -HETATM14285 POL STP C 3 11.150 6.837 11.229 0.00 0.00 Ve -HETATM14285 POL STP C 3 11.203 6.847 11.061 0.00 0.00 Ve -HETATM14286 POL STP C 3 10.100 6.854 10.639 0.00 0.00 Ve -HETATM14286 POL STP C 3 10.043 6.829 10.609 0.00 0.00 Ve -HETATM14286 POL STP C 3 10.008 6.832 11.002 0.00 0.00 Ve -HETATM14286 POL STP C 3 9.996 6.814 10.721 0.00 0.00 Ve -HETATM17229 POL STP C 3 14.136 3.921 15.176 0.00 0.00 Ve -HETATM17229 POL STP C 3 13.450 4.065 15.198 0.00 0.00 Ve -HETATM17229 POL STP C 3 14.349 4.009 14.805 0.00 0.00 Ve -HETATM17229 POL STP C 3 13.844 4.358 14.153 0.00 0.00 Ve +HETATM14242 POL STP C 3 12.926 5.521 11.298 0.00 0.00 Ve +HETATM14245 POL STP C 3 11.593 6.620 11.138 0.00 0.00 Ve +HETATM14248 POL STP C 3 11.150 6.837 11.229 0.00 0.00 Ve +HETATM14248 POL STP C 3 11.203 6.847 11.061 0.00 0.00 Ve +HETATM14249 POL STP C 3 10.100 6.854 10.639 0.00 0.00 Ve +HETATM14249 POL STP C 3 10.043 6.829 10.609 0.00 0.00 Ve +HETATM14249 POL STP C 3 10.008 6.832 11.002 0.00 0.00 Ve +HETATM14249 POL STP C 3 9.996 6.814 10.721 0.00 0.00 Ve +HETATM17179 POL STP C 3 14.136 3.921 15.176 0.00 0.00 Ve +HETATM17179 POL STP C 3 13.450 4.065 15.198 0.00 0.00 Ve +HETATM17179 POL STP C 3 14.349 4.009 14.805 0.00 0.00 Ve +HETATM17179 POL STP C 3 13.844 4.358 14.153 0.00 0.00 Ve HETATM 20 APOL STP C 3 14.400 4.002 14.664 0.00 0.00 Ve HETATM 21 APOL STP C 3 13.873 4.433 13.491 0.00 0.00 Ve HETATM 22 APOL STP C 3 13.578 4.355 12.749 0.00 0.00 Ve -HETATM19251 POL STP C 3 9.524 6.563 10.325 0.00 0.00 Ve +HETATM19198 POL STP C 3 9.524 6.563 10.325 0.00 0.00 Ve HETATM 24 APOL STP C 3 9.327 7.050 10.077 0.00 0.00 Ve -HETATM20648 POL STP C 3 10.903 8.245 9.723 0.00 0.00 Ve -HETATM20648 POL STP C 3 11.424 7.798 10.169 0.00 0.00 Ve -HETATM20649 POL STP C 3 10.102 6.908 10.584 0.00 0.00 Ve -HETATM20652 POL STP C 3 10.425 8.337 9.557 0.00 0.00 Ve -HETATM20652 POL STP C 3 10.324 8.322 9.469 0.00 0.00 Ve -HETATM20652 POL STP C 3 10.351 8.314 9.560 0.00 0.00 Ve +HETATM20590 POL STP C 3 10.903 8.245 9.723 0.00 0.00 Ve +HETATM20590 POL STP C 3 11.424 7.798 10.169 0.00 0.00 Ve +HETATM20591 POL STP C 3 10.102 6.908 10.584 0.00 0.00 Ve +HETATM20594 POL STP C 3 10.425 8.337 9.557 0.00 0.00 Ve +HETATM20594 POL STP C 3 10.324 8.322 9.469 0.00 0.00 Ve +HETATM20594 POL STP C 3 10.351 8.314 9.560 0.00 0.00 Ve HETATM 31 APOL STP C 3 10.082 7.855 9.856 0.00 0.00 Ve HETATM 32 APOL STP C 3 9.763 7.428 9.952 0.00 0.00 Ve HETATM 33 APOL STP C 3 9.808 6.869 10.405 0.00 0.00 Ve -HETATM20652 POL STP C 3 10.016 6.824 10.586 0.00 0.00 Ve -HETATM20652 POL STP C 3 9.960 6.815 10.553 0.00 0.00 Ve -HETATM20652 POL STP C 3 9.895 6.462 10.350 0.00 0.00 Ve -HETATM20652 POL STP C 3 9.826 6.743 10.451 0.00 0.00 Ve -HETATM 1 APOL STP C 4 17.284 -3.003 -7.392 0.00 0.00 Ve -HETATM 2 APOL STP C 4 17.140 -3.037 -7.495 0.00 0.00 Ve -HETATM 3 APOL STP C 4 17.287 -2.942 -7.558 0.00 0.00 Ve -HETATM15172 POL STP C 4 15.862 -3.114 -6.582 0.00 0.00 Ve -HETATM16845 POL STP C 4 18.410 -1.869 -6.831 0.00 0.00 Ve -HETATM16848 POL STP C 4 18.093 -1.568 -4.665 0.00 0.00 Ve -HETATM16848 POL STP C 4 18.176 -2.391 -6.545 0.00 0.00 Ve -HETATM16852 POL STP C 4 18.178 -1.260 -4.556 0.00 0.00 Ve -HETATM16852 POL STP C 4 18.146 -1.324 -4.503 0.00 0.00 Ve -HETATM16852 POL STP C 4 17.446 -3.009 -6.936 0.00 0.00 Ve -HETATM16852 POL STP C 4 17.338 -2.967 -7.164 0.00 0.00 Ve -HETATM16852 POL STP C 4 16.971 -3.071 -6.456 0.00 0.00 Ve -HETATM16852 POL STP C 4 16.372 -3.033 -6.540 0.00 0.00 Ve -HETATM16855 POL STP C 4 16.616 -2.342 -4.591 0.00 0.00 Ve -HETATM16855 POL STP C 4 16.735 -2.388 -4.679 0.00 0.00 Ve -HETATM 16 APOL STP C 4 16.003 -2.925 -6.361 0.00 0.00 Ve -HETATM 17 APOL STP C 4 15.537 -2.940 -6.326 0.00 0.00 Ve -HETATM11670 POL STP C 5 15.640 11.395 -7.384 0.00 0.00 Ve -HETATM11683 POL STP C 5 14.547 11.507 -5.506 0.00 0.00 Ve -HETATM 3 APOL STP C 5 15.133 11.716 -6.441 0.00 0.00 Ve -HETATM13788 POL STP C 5 14.464 10.763 -5.571 0.00 0.00 Ve -HETATM13789 POL STP C 5 14.467 10.370 -5.296 0.00 0.00 Ve -HETATM14364 POL STP C 5 14.848 13.223 -6.639 0.00 0.00 Ve -HETATM14364 POL STP C 5 15.418 12.203 -7.050 0.00 0.00 Ve -HETATM14369 POL STP C 5 15.660 11.576 -7.445 0.00 0.00 Ve -HETATM17258 POL STP C 5 16.047 11.948 -7.515 0.00 0.00 Ve -HETATM18905 POL STP C 5 15.521 11.388 -7.841 0.00 0.00 Ve -HETATM18905 POL STP C 5 15.570 11.317 -8.748 0.00 0.00 Ve -HETATM18905 POL STP C 5 15.604 11.206 -7.376 0.00 0.00 Ve -HETATM18905 POL STP C 5 15.544 11.122 -7.297 0.00 0.00 Ve -HETATM18908 POL STP C 5 15.979 10.444 -7.233 0.00 0.00 Ve -HETATM 15 APOL STP C 5 15.792 10.270 -7.031 0.00 0.00 Ve -HETATM 8297 POL STP C 6 -3.903 9.091 -8.804 0.00 0.00 Ve -HETATM 8297 POL STP C 6 -3.754 8.992 -8.593 0.00 0.00 Ve -HETATM 8308 POL STP C 6 -2.612 5.104 -6.282 0.00 0.00 Ve -HETATM 8316 POL STP C 6 -3.701 8.983 -8.573 0.00 0.00 Ve -HETATM11378 POL STP C 6 -3.246 8.932 -8.467 0.00 0.00 Ve -HETATM11378 POL STP C 6 -1.423 9.628 -8.928 0.00 0.00 Ve -HETATM11378 POL STP C 6 -2.819 9.025 -8.670 0.00 0.00 Ve -HETATM11378 POL STP C 6 -1.924 8.885 -8.753 0.00 0.00 Ve -HETATM14732 POL STP C 6 -1.491 5.021 -7.121 0.00 0.00 Ve -HETATM14732 POL STP C 6 -1.417 4.986 -7.145 0.00 0.00 Ve -HETATM14732 POL STP C 6 -1.425 4.982 -7.131 0.00 0.00 Ve -HETATM14774 POL STP C 6 -2.908 8.645 -8.261 0.00 0.00 Ve -HETATM14775 POL STP C 6 -1.967 6.532 -7.237 0.00 0.00 Ve -HETATM 14 APOL STP C 6 -2.911 8.402 -8.137 0.00 0.00 Ve -HETATM14775 POL STP C 6 -1.038 7.720 -7.892 0.00 0.00 Ve -HETATM14775 POL STP C 6 -1.266 8.004 -8.024 0.00 0.00 Ve -HETATM 7513 POL STP C 7 17.904 16.846 2.034 0.00 0.00 Ve -HETATM10383 POL STP C 7 16.890 22.935 1.418 0.00 0.00 Ve -HETATM 3 APOL STP C 7 16.767 18.684 1.078 0.00 0.00 Ve -HETATM 4 APOL STP C 7 16.715 18.704 1.057 0.00 0.00 Ve -HETATM13883 POL STP C 7 17.342 17.855 1.830 0.00 0.00 Ve -HETATM13884 POL STP C 7 17.041 17.846 1.980 0.00 0.00 Ve -HETATM13886 POL STP C 7 16.580 19.060 0.747 0.00 0.00 Ve -HETATM13894 POL STP C 7 17.635 17.024 1.403 0.00 0.00 Ve -HETATM13900 POL STP C 7 17.395 17.419 1.401 0.00 0.00 Ve -HETATM 10 APOL STP C 7 16.900 18.376 1.091 0.00 0.00 Ve -HETATM13902 POL STP C 7 17.782 16.444 1.256 0.00 0.00 Ve -HETATM14470 POL STP C 7 14.632 22.244 -1.461 0.00 0.00 Ve -HETATM14483 POL STP C 7 14.379 23.675 -0.187 0.00 0.00 Ve -HETATM 14 APOL STP C 7 16.642 20.313 0.285 0.00 0.00 Ve -HETATM14804 POL STP C 7 15.401 22.803 0.789 0.00 0.00 Ve -HETATM14804 POL STP C 7 14.950 20.959 -0.498 0.00 0.00 Ve -HETATM14810 POL STP C 7 16.188 19.842 -0.177 0.00 0.00 Ve -HETATM 18 APOL STP C 7 16.044 18.633 0.739 0.00 0.00 Ve -HETATM16674 POL STP C 7 15.502 19.054 -0.011 0.00 0.00 Ve -HETATM 4971 POL STP C 8 3.602 29.013 1.016 0.00 0.00 Ve +HETATM20594 POL STP C 3 10.016 6.824 10.586 0.00 0.00 Ve +HETATM20594 POL STP C 3 9.960 6.815 10.553 0.00 0.00 Ve +HETATM20594 POL STP C 3 9.895 6.462 10.350 0.00 0.00 Ve +HETATM20594 POL STP C 3 9.826 6.743 10.451 0.00 0.00 Ve +HETATM 7500 POL STP C 4 17.904 16.846 2.034 0.00 0.00 Ve +HETATM 2 APOL STP C 4 13.212 24.010 -0.223 0.00 0.00 Ve +HETATM 9556 POL STP C 4 13.590 24.333 -0.124 0.00 0.00 Ve +HETATM10359 POL STP C 4 16.890 22.935 1.418 0.00 0.00 Ve +HETATM 5 APOL STP C 4 16.767 18.684 1.078 0.00 0.00 Ve +HETATM 6 APOL STP C 4 16.715 18.704 1.057 0.00 0.00 Ve +HETATM13846 POL STP C 4 17.342 17.855 1.830 0.00 0.00 Ve +HETATM13847 POL STP C 4 17.041 17.846 1.980 0.00 0.00 Ve +HETATM13849 POL STP C 4 16.580 19.060 0.747 0.00 0.00 Ve +HETATM13857 POL STP C 4 17.635 17.024 1.403 0.00 0.00 Ve +HETATM13863 POL STP C 4 17.395 17.419 1.401 0.00 0.00 Ve +HETATM 12 APOL STP C 4 16.900 18.376 1.091 0.00 0.00 Ve +HETATM13865 POL STP C 4 17.782 16.444 1.256 0.00 0.00 Ve +HETATM14433 POL STP C 4 14.632 22.244 -1.461 0.00 0.00 Ve +HETATM14446 POL STP C 4 14.379 23.675 -0.187 0.00 0.00 Ve +HETATM 16 APOL STP C 4 16.642 20.313 0.285 0.00 0.00 Ve +HETATM14761 POL STP C 4 15.401 22.803 0.789 0.00 0.00 Ve +HETATM14761 POL STP C 4 14.950 20.959 -0.498 0.00 0.00 Ve +HETATM14765 POL STP C 4 16.062 19.544 -0.072 0.00 0.00 Ve +HETATM14766 POL STP C 4 16.188 19.842 -0.177 0.00 0.00 Ve +HETATM 21 APOL STP C 4 16.044 18.633 0.739 0.00 0.00 Ve +HETATM16624 POL STP C 4 15.502 19.054 -0.011 0.00 0.00 Ve +HETATM 8283 POL STP C 5 -3.903 9.091 -8.804 0.00 0.00 Ve +HETATM 8283 POL STP C 5 -3.754 8.992 -8.593 0.00 0.00 Ve +HETATM 8293 POL STP C 5 -2.044 6.009 -7.092 0.00 0.00 Ve +HETATM 8293 POL STP C 5 -2.612 5.104 -6.282 0.00 0.00 Ve +HETATM 8293 POL STP C 5 -2.076 5.517 -6.742 0.00 0.00 Ve +HETATM 8293 POL STP C 5 -1.785 5.216 -7.035 0.00 0.00 Ve +HETATM 8299 POL STP C 5 -3.701 8.983 -8.573 0.00 0.00 Ve +HETATM11353 POL STP C 5 -3.246 8.932 -8.467 0.00 0.00 Ve +HETATM11353 POL STP C 5 -1.423 9.628 -8.928 0.00 0.00 Ve +HETATM11353 POL STP C 5 -2.819 9.025 -8.670 0.00 0.00 Ve +HETATM11353 POL STP C 5 -1.924 8.885 -8.753 0.00 0.00 Ve +HETATM14683 POL STP C 5 -1.997 4.980 -6.859 0.00 0.00 Ve +HETATM14683 POL STP C 5 -1.773 5.141 -7.052 0.00 0.00 Ve +HETATM14683 POL STP C 5 -1.816 5.091 -7.152 0.00 0.00 Ve +HETATM14689 POL STP C 5 -1.491 5.021 -7.121 0.00 0.00 Ve +HETATM14689 POL STP C 5 -1.417 4.986 -7.145 0.00 0.00 Ve +HETATM14689 POL STP C 5 -1.425 4.982 -7.131 0.00 0.00 Ve +HETATM14731 POL STP C 5 -2.908 8.645 -8.261 0.00 0.00 Ve +HETATM14732 POL STP C 5 -1.967 6.532 -7.237 0.00 0.00 Ve +HETATM 20 APOL STP C 5 -2.911 8.402 -8.137 0.00 0.00 Ve +HETATM14732 POL STP C 5 -1.038 7.720 -7.892 0.00 0.00 Ve +HETATM14732 POL STP C 5 -1.266 8.004 -8.024 0.00 0.00 Ve +HETATM 1 APOL STP C 6 17.284 -3.003 -7.392 0.00 0.00 Ve +HETATM 2 APOL STP C 6 17.140 -3.037 -7.495 0.00 0.00 Ve +HETATM 3 APOL STP C 6 17.287 -2.942 -7.558 0.00 0.00 Ve +HETATM15128 POL STP C 6 15.862 -3.114 -6.582 0.00 0.00 Ve +HETATM16795 POL STP C 6 18.410 -1.869 -6.831 0.00 0.00 Ve +HETATM16798 POL STP C 6 18.093 -1.568 -4.665 0.00 0.00 Ve +HETATM16798 POL STP C 6 18.176 -2.391 -6.545 0.00 0.00 Ve +HETATM16802 POL STP C 6 18.178 -1.260 -4.556 0.00 0.00 Ve +HETATM16802 POL STP C 6 18.146 -1.324 -4.503 0.00 0.00 Ve +HETATM16802 POL STP C 6 17.446 -3.009 -6.936 0.00 0.00 Ve +HETATM16802 POL STP C 6 17.338 -2.967 -7.164 0.00 0.00 Ve +HETATM16802 POL STP C 6 16.971 -3.071 -6.456 0.00 0.00 Ve +HETATM16802 POL STP C 6 16.372 -3.033 -6.540 0.00 0.00 Ve +HETATM16805 POL STP C 6 16.616 -2.342 -4.591 0.00 0.00 Ve +HETATM16805 POL STP C 6 16.735 -2.388 -4.679 0.00 0.00 Ve +HETATM 16 APOL STP C 6 16.003 -2.925 -6.361 0.00 0.00 Ve +HETATM 17 APOL STP C 6 15.537 -2.940 -6.326 0.00 0.00 Ve +HETATM11644 POL STP C 7 15.640 11.395 -7.384 0.00 0.00 Ve +HETATM11655 POL STP C 7 14.547 11.507 -5.506 0.00 0.00 Ve +HETATM 3 APOL STP C 7 15.133 11.716 -6.441 0.00 0.00 Ve +HETATM13751 POL STP C 7 14.464 10.763 -5.571 0.00 0.00 Ve +HETATM13752 POL STP C 7 14.467 10.370 -5.296 0.00 0.00 Ve +HETATM14327 POL STP C 7 14.848 13.223 -6.639 0.00 0.00 Ve +HETATM14327 POL STP C 7 15.418 12.203 -7.050 0.00 0.00 Ve +HETATM14332 POL STP C 7 15.660 11.576 -7.445 0.00 0.00 Ve +HETATM17208 POL STP C 7 16.047 11.948 -7.515 0.00 0.00 Ve +HETATM18852 POL STP C 7 15.521 11.388 -7.841 0.00 0.00 Ve +HETATM18852 POL STP C 7 15.570 11.317 -8.748 0.00 0.00 Ve +HETATM18852 POL STP C 7 15.604 11.206 -7.376 0.00 0.00 Ve +HETATM18852 POL STP C 7 15.544 11.122 -7.297 0.00 0.00 Ve +HETATM18855 POL STP C 7 15.979 10.444 -7.233 0.00 0.00 Ve +HETATM 15 APOL STP C 7 15.792 10.270 -7.031 0.00 0.00 Ve +HETATM 4965 POL STP C 8 3.602 29.013 1.016 0.00 0.00 Ve HETATM 2 APOL STP C 8 5.556 23.790 2.238 0.00 0.00 Ve HETATM 3 APOL STP C 8 4.374 24.558 2.469 0.00 0.00 Ve HETATM 4 APOL STP C 8 6.248 22.839 2.662 0.00 0.00 Ve HETATM 5 APOL STP C 8 6.687 23.325 2.417 0.00 0.00 Ve -HETATM 8326 POL STP C 8 3.605 28.995 0.988 0.00 0.00 Ve +HETATM 8309 POL STP C 8 3.605 28.995 0.988 0.00 0.00 Ve HETATM 7 APOL STP C 8 6.666 23.871 2.160 0.00 0.00 Ve HETATM 8 APOL STP C 8 6.778 23.571 2.298 0.00 0.00 Ve HETATM 9 APOL STP C 8 6.777 25.942 2.510 0.00 0.00 Ve -HETATM11480 POL STP C 8 3.851 24.675 2.332 0.00 0.00 Ve +HETATM11455 POL STP C 8 3.851 24.675 2.332 0.00 0.00 Ve HETATM 11 APOL STP C 8 3.757 24.628 2.235 0.00 0.00 Ve -HETATM11480 POL STP C 8 3.932 27.786 1.618 0.00 0.00 Ve -HETATM11483 POL STP C 8 4.637 26.459 2.777 0.00 0.00 Ve +HETATM11455 POL STP C 8 3.932 27.786 1.618 0.00 0.00 Ve +HETATM11458 POL STP C 8 4.637 26.459 2.777 0.00 0.00 Ve HETATM 14 APOL STP C 8 4.889 27.180 2.881 0.00 0.00 Ve -HETATM11483 POL STP C 8 3.599 29.091 1.545 0.00 0.00 Ve +HETATM11458 POL STP C 8 3.599 29.091 1.545 0.00 0.00 Ve HETATM 16 APOL STP C 8 7.492 23.806 0.509 0.00 0.00 Ve HETATM 17 APOL STP C 8 7.257 23.839 1.162 0.00 0.00 Ve HETATM 18 APOL STP C 8 7.637 23.976 0.562 0.00 0.00 Ve @@ -3182,252 +3191,277 @@ HETATM 19 APOL STP C 8 6.839 23.523 2.245 0.00 0.00 Ve HETATM 20 APOL STP C 8 6.757 23.101 2.378 0.00 0.00 Ve HETATM 21 APOL STP C 8 6.868 27.794 3.414 0.00 0.00 Ve HETATM 22 APOL STP C 8 6.830 26.126 2.605 0.00 0.00 Ve -HETATM 3485 POL STP C 9 16.399 30.997 -2.408 0.00 0.00 Ve -HETATM 3485 POL STP C 9 16.378 31.564 -2.092 0.00 0.00 Ve -HETATM 3485 POL STP C 9 16.438 31.064 -2.387 0.00 0.00 Ve -HETATM 4210 POL STP C 9 17.895 28.085 -5.613 0.00 0.00 Ve -HETATM 4800 POL STP C 9 18.864 28.710 -3.265 0.00 0.00 Ve -HETATM 5953 POL STP C 9 17.852 28.163 -5.642 0.00 0.00 Ve -HETATM 5954 POL STP C 9 17.748 28.256 -3.638 0.00 0.00 Ve -HETATM 5954 POL STP C 9 18.340 28.694 -3.618 0.00 0.00 Ve -HETATM 5954 POL STP C 9 17.987 28.173 -5.180 0.00 0.00 Ve -HETATM 5954 POL STP C 9 18.227 28.380 -4.224 0.00 0.00 Ve -HETATM 5954 POL STP C 9 18.119 28.193 -4.507 0.00 0.00 Ve -HETATM 5960 POL STP C 9 16.692 30.260 -3.367 0.00 0.00 Ve -HETATM 5961 POL STP C 9 17.772 29.567 -4.909 0.00 0.00 Ve -HETATM 14 APOL STP C 9 17.710 27.065 -6.133 0.00 0.00 Ve -HETATM 8169 POL STP C 9 17.725 26.987 -6.025 0.00 0.00 Ve -HETATM10996 POL STP C 9 17.545 26.715 -6.183 0.00 0.00 Ve -HETATM 4738 POL STP C 10 -1.389 -15.808 4.608 0.00 0.00 Ve -HETATM 6466 POL STP C 10 -2.806 -16.644 5.884 0.00 0.00 Ve -HETATM 6467 POL STP C 10 -1.682 -16.022 4.590 0.00 0.00 Ve -HETATM 6467 POL STP C 10 -1.648 -15.823 4.692 0.00 0.00 Ve -HETATM 5 APOL STP C 10 -5.623 -13.895 2.816 0.00 0.00 Ve -HETATM 6 APOL STP C 10 -7.247 -14.004 3.331 0.00 0.00 Ve -HETATM 7 APOL STP C 10 -8.747 -13.072 4.181 0.00 0.00 Ve -HETATM 8 APOL STP C 10 -3.506 -14.247 3.643 0.00 0.00 Ve -HETATM 9094 POL STP C 10 -3.650 -14.469 3.805 0.00 0.00 Ve -HETATM 9094 POL STP C 10 -5.817 -14.938 3.693 0.00 0.00 Ve -HETATM 11 APOL STP C 10 -2.262 -14.253 4.649 0.00 0.00 Ve -HETATM12426 POL STP C 10 -10.162 -12.809 7.673 0.00 0.00 Ve -HETATM13057 POL STP C 10 -8.823 -12.829 5.969 0.00 0.00 Ve -HETATM 14 APOL STP C 10 -8.681 -12.900 4.221 0.00 0.00 Ve -HETATM14930 POL STP C 10 -1.409 -15.542 5.914 0.00 0.00 Ve -HETATM14930 POL STP C 10 -1.417 -15.715 4.699 0.00 0.00 Ve -HETATM14931 POL STP C 10 -1.682 -15.399 5.074 0.00 0.00 Ve -HETATM 18 APOL STP C 10 -1.560 -13.587 5.226 0.00 0.00 Ve -HETATM 19 APOL STP C 10 -1.567 -13.472 5.345 0.00 0.00 Ve -HETATM18147 POL STP C 10 -1.180 -15.075 6.105 0.00 0.00 Ve -HETATM18147 POL STP C 10 -1.076 -15.289 7.116 0.00 0.00 Ve -HETATM18147 POL STP C 10 -1.505 -13.532 5.394 0.00 0.00 Ve -HETATM19134 POL STP C 10 -0.289 -13.357 5.212 0.00 0.00 Ve -HETATM 24 APOL STP C 10 -0.289 -13.067 3.400 0.00 0.00 Ve -HETATM19136 POL STP C 10 -1.253 -14.770 5.826 0.00 0.00 Ve -HETATM 26 APOL STP C 10 -1.525 -13.665 5.202 0.00 0.00 Ve -HETATM19136 POL STP C 10 -1.488 -13.667 5.270 0.00 0.00 Ve -HETATM 28 APOL STP C 10 -1.739 -14.231 4.832 0.00 0.00 Ve -HETATM 29 APOL STP C 10 -1.647 -14.742 4.977 0.00 0.00 Ve -HETATM 30 APOL STP C 10 -1.682 -14.732 5.030 0.00 0.00 Ve -HETATM 31 APOL STP C 10 -1.616 -13.199 5.185 0.00 0.00 Ve -HETATM 32 APOL STP C 10 -1.612 -13.209 5.227 0.00 0.00 Ve -HETATM 33 APOL STP C 10 -1.726 -13.041 5.798 0.00 0.00 Ve -HETATM10773 POL STP C 11 10.769 4.600 17.144 0.00 0.00 Ve -HETATM14234 POL STP C 11 8.918 7.040 15.105 0.00 0.00 Ve -HETATM14239 POL STP C 11 8.811 6.910 15.467 0.00 0.00 Ve -HETATM14239 POL STP C 11 8.654 7.049 15.351 0.00 0.00 Ve -HETATM14240 POL STP C 11 7.009 4.684 15.839 0.00 0.00 Ve -HETATM14280 POL STP C 11 10.267 4.709 16.884 0.00 0.00 Ve -HETATM14281 POL STP C 11 9.090 4.045 16.233 0.00 0.00 Ve -HETATM14285 POL STP C 11 8.866 5.705 16.024 0.00 0.00 Ve -HETATM14285 POL STP C 11 8.485 4.984 16.506 0.00 0.00 Ve -HETATM14286 POL STP C 11 7.933 4.703 15.769 0.00 0.00 Ve -HETATM14286 POL STP C 11 8.124 4.913 16.122 0.00 0.00 Ve -HETATM17120 POL STP C 11 5.406 4.327 17.670 0.00 0.00 Ve -HETATM17138 POL STP C 11 6.841 4.575 15.663 0.00 0.00 Ve -HETATM 14 APOL STP C 11 6.255 4.603 14.860 0.00 0.00 Ve -HETATM 15 APOL STP C 11 5.811 4.553 15.542 0.00 0.00 Ve -HETATM17138 POL STP C 11 6.320 4.537 16.081 0.00 0.00 Ve -HETATM17138 POL STP C 11 5.988 4.465 16.323 0.00 0.00 Ve -HETATM17138 POL STP C 11 6.008 4.524 16.167 0.00 0.00 Ve -HETATM17138 POL STP C 11 7.257 4.342 15.204 0.00 0.00 Ve -HETATM17141 POL STP C 11 4.688 3.338 16.867 0.00 0.00 Ve -HETATM17141 POL STP C 11 4.288 3.032 16.894 0.00 0.00 Ve -HETATM17141 POL STP C 11 2.992 2.180 16.473 0.00 0.00 Ve -HETATM19287 POL STP C 11 2.016 2.191 16.513 0.00 0.00 Ve -HETATM19291 POL STP C 11 2.230 2.170 17.329 0.00 0.00 Ve -HETATM19291 POL STP C 11 2.219 2.587 18.277 0.00 0.00 Ve -HETATM 6388 POL STP C 12 20.762 -15.016 15.628 0.00 0.00 Ve -HETATM 9008 POL STP C 12 20.093 -13.782 15.160 0.00 0.00 Ve -HETATM10825 POL STP C 12 21.482 -16.110 15.016 0.00 0.00 Ve -HETATM10826 POL STP C 12 21.091 -14.702 15.246 0.00 0.00 Ve -HETATM 5 APOL STP C 12 18.817 -14.364 15.540 0.00 0.00 Ve -HETATM 6 APOL STP C 12 15.741 -10.998 17.957 0.00 0.00 Ve -HETATM15262 POL STP C 12 20.585 -16.489 14.223 0.00 0.00 Ve -HETATM 8 APOL STP C 12 15.015 -10.071 17.451 0.00 0.00 Ve -HETATM 9 APOL STP C 12 14.777 -10.089 16.406 0.00 0.00 Ve -HETATM 10 APOL STP C 12 14.855 -10.051 17.251 0.00 0.00 Ve -HETATM17718 POL STP C 12 13.277 -9.665 17.514 0.00 0.00 Ve -HETATM 12 APOL STP C 12 14.805 -10.108 17.922 0.00 0.00 Ve -HETATM17886 POL STP C 12 18.495 -14.244 14.923 0.00 0.00 Ve -HETATM17886 POL STP C 12 18.480 -14.689 14.307 0.00 0.00 Ve -HETATM 15 APOL STP C 12 18.270 -13.858 15.512 0.00 0.00 Ve -HETATM 16 APOL STP C 12 15.741 -10.998 17.957 0.00 0.00 Ve -HETATM 17 APOL STP C 12 15.760 -10.982 17.951 0.00 0.00 Ve -HETATM 18 APOL STP C 12 16.014 -10.748 17.869 0.00 0.00 Ve -HETATM19532 POL STP C 12 17.979 -13.868 13.441 0.00 0.00 Ve -HETATM19545 POL STP C 12 18.105 -13.657 15.491 0.00 0.00 Ve -HETATM19545 POL STP C 12 17.165 -13.262 16.453 0.00 0.00 Ve -HETATM 22 APOL STP C 12 16.936 -12.523 16.560 0.00 0.00 Ve -HETATM 6937 POL STP C 13 2.506 -11.531 -14.753 0.00 0.00 Ve -HETATM 6978 POL STP C 13 3.068 -10.223 -15.746 0.00 0.00 Ve -HETATM 7719 POL STP C 13 2.399 -9.985 -15.545 0.00 0.00 Ve -HETATM 7720 POL STP C 13 2.404 -9.971 -15.570 0.00 0.00 Ve +HETATM 3227 POL STP C 9 -7.764 15.242 7.103 0.00 0.00 Ve +HETATM 2 APOL STP C 9 -5.783 13.019 6.568 0.00 0.00 Ve +HETATM 6815 POL STP C 9 -5.788 12.752 6.449 0.00 0.00 Ve +HETATM 6815 POL STP C 9 -7.309 14.474 6.726 0.00 0.00 Ve +HETATM 6816 POL STP C 9 -7.432 15.466 6.755 0.00 0.00 Ve +HETATM 6816 POL STP C 9 -7.395 15.658 6.560 0.00 0.00 Ve +HETATM 7 APOL STP C 9 -4.485 12.252 8.033 0.00 0.00 Ve +HETATM 8 APOL STP C 9 -4.567 13.020 7.587 0.00 0.00 Ve +HETATM 9 APOL STP C 9 -4.565 12.978 7.571 0.00 0.00 Ve +HETATM 8268 POL STP C 9 -4.654 11.597 3.673 0.00 0.00 Ve +HETATM11318 POL STP C 9 -3.791 12.064 4.278 0.00 0.00 Ve +HETATM11318 POL STP C 9 -4.242 12.235 5.610 0.00 0.00 Ve +HETATM12765 POL STP C 9 -3.273 10.191 7.558 0.00 0.00 Ve +HETATM 14 APOL STP C 9 -4.073 12.143 8.369 0.00 0.00 Ve +HETATM 15 APOL STP C 9 -3.693 10.881 8.123 0.00 0.00 Ve +HETATM 16 APOL STP C 9 -3.402 10.565 8.181 0.00 0.00 Ve +HETATM 3484 POL STP C 10 16.399 30.997 -2.408 0.00 0.00 Ve +HETATM 3484 POL STP C 10 16.378 31.564 -2.092 0.00 0.00 Ve +HETATM 3484 POL STP C 10 16.438 31.064 -2.387 0.00 0.00 Ve +HETATM 4207 POL STP C 10 17.895 28.085 -5.613 0.00 0.00 Ve +HETATM 4794 POL STP C 10 18.864 28.710 -3.265 0.00 0.00 Ve +HETATM 5947 POL STP C 10 17.852 28.163 -5.642 0.00 0.00 Ve +HETATM 5948 POL STP C 10 17.748 28.256 -3.638 0.00 0.00 Ve +HETATM 5948 POL STP C 10 18.340 28.694 -3.618 0.00 0.00 Ve +HETATM 5948 POL STP C 10 17.987 28.173 -5.180 0.00 0.00 Ve +HETATM 5948 POL STP C 10 18.227 28.380 -4.224 0.00 0.00 Ve +HETATM 5948 POL STP C 10 18.119 28.193 -4.507 0.00 0.00 Ve +HETATM 5954 POL STP C 10 16.692 30.260 -3.367 0.00 0.00 Ve +HETATM 5955 POL STP C 10 17.772 29.567 -4.909 0.00 0.00 Ve +HETATM 14 APOL STP C 10 17.710 27.065 -6.133 0.00 0.00 Ve +HETATM 8156 POL STP C 10 17.725 26.987 -6.025 0.00 0.00 Ve +HETATM10972 POL STP C 10 17.545 26.715 -6.183 0.00 0.00 Ve +HETATM 4732 POL STP C 11 -1.389 -15.808 4.608 0.00 0.00 Ve +HETATM 6459 POL STP C 11 -2.806 -16.644 5.884 0.00 0.00 Ve +HETATM 6460 POL STP C 11 -1.682 -16.022 4.590 0.00 0.00 Ve +HETATM 6460 POL STP C 11 -1.648 -15.823 4.692 0.00 0.00 Ve +HETATM 5 APOL STP C 11 -5.623 -13.895 2.816 0.00 0.00 Ve +HETATM 6 APOL STP C 11 -7.247 -14.004 3.331 0.00 0.00 Ve +HETATM 7 APOL STP C 11 -8.747 -13.072 4.181 0.00 0.00 Ve +HETATM 8 APOL STP C 11 -3.506 -14.247 3.643 0.00 0.00 Ve +HETATM 9076 POL STP C 11 -3.650 -14.469 3.805 0.00 0.00 Ve +HETATM 9076 POL STP C 11 -5.817 -14.938 3.693 0.00 0.00 Ve +HETATM 11 APOL STP C 11 -2.262 -14.253 4.649 0.00 0.00 Ve +HETATM12393 POL STP C 11 -10.162 -12.809 7.673 0.00 0.00 Ve +HETATM13021 POL STP C 11 -8.823 -12.829 5.969 0.00 0.00 Ve +HETATM 14 APOL STP C 11 -8.681 -12.900 4.221 0.00 0.00 Ve +HETATM14886 POL STP C 11 -1.409 -15.542 5.914 0.00 0.00 Ve +HETATM14886 POL STP C 11 -1.417 -15.715 4.699 0.00 0.00 Ve +HETATM14887 POL STP C 11 -1.682 -15.399 5.074 0.00 0.00 Ve +HETATM 18 APOL STP C 11 -1.560 -13.587 5.226 0.00 0.00 Ve +HETATM 19 APOL STP C 11 -1.567 -13.472 5.345 0.00 0.00 Ve +HETATM18095 POL STP C 11 -1.180 -15.075 6.105 0.00 0.00 Ve +HETATM18095 POL STP C 11 -1.076 -15.289 7.116 0.00 0.00 Ve +HETATM18095 POL STP C 11 -1.505 -13.532 5.394 0.00 0.00 Ve +HETATM19081 POL STP C 11 -0.289 -13.357 5.212 0.00 0.00 Ve +HETATM 24 APOL STP C 11 -0.289 -13.067 3.400 0.00 0.00 Ve +HETATM19083 POL STP C 11 -1.253 -14.770 5.826 0.00 0.00 Ve +HETATM 26 APOL STP C 11 -1.525 -13.665 5.202 0.00 0.00 Ve +HETATM19083 POL STP C 11 -1.488 -13.667 5.270 0.00 0.00 Ve +HETATM 28 APOL STP C 11 -1.739 -14.231 4.832 0.00 0.00 Ve +HETATM 29 APOL STP C 11 -1.647 -14.742 4.977 0.00 0.00 Ve +HETATM 30 APOL STP C 11 -1.682 -14.732 5.030 0.00 0.00 Ve +HETATM 31 APOL STP C 11 -1.616 -13.199 5.185 0.00 0.00 Ve +HETATM 32 APOL STP C 11 -1.612 -13.209 5.227 0.00 0.00 Ve +HETATM 33 APOL STP C 11 -1.726 -13.041 5.798 0.00 0.00 Ve +HETATM10749 POL STP C 12 10.769 4.600 17.144 0.00 0.00 Ve +HETATM14197 POL STP C 12 8.918 7.040 15.105 0.00 0.00 Ve +HETATM14202 POL STP C 12 8.811 6.910 15.467 0.00 0.00 Ve +HETATM14202 POL STP C 12 8.654 7.049 15.351 0.00 0.00 Ve +HETATM14203 POL STP C 12 7.009 4.684 15.839 0.00 0.00 Ve +HETATM14243 POL STP C 12 10.267 4.709 16.884 0.00 0.00 Ve +HETATM14244 POL STP C 12 9.090 4.045 16.233 0.00 0.00 Ve +HETATM14248 POL STP C 12 8.866 5.705 16.024 0.00 0.00 Ve +HETATM14248 POL STP C 12 8.485 4.984 16.506 0.00 0.00 Ve +HETATM14249 POL STP C 12 7.933 4.703 15.769 0.00 0.00 Ve +HETATM14249 POL STP C 12 8.124 4.913 16.122 0.00 0.00 Ve +HETATM17070 POL STP C 12 5.406 4.327 17.670 0.00 0.00 Ve +HETATM17088 POL STP C 12 6.841 4.575 15.663 0.00 0.00 Ve +HETATM 14 APOL STP C 12 6.255 4.603 14.860 0.00 0.00 Ve +HETATM 15 APOL STP C 12 5.811 4.553 15.542 0.00 0.00 Ve +HETATM17088 POL STP C 12 6.320 4.537 16.081 0.00 0.00 Ve +HETATM17088 POL STP C 12 5.988 4.465 16.323 0.00 0.00 Ve +HETATM17088 POL STP C 12 6.008 4.524 16.167 0.00 0.00 Ve +HETATM17088 POL STP C 12 7.257 4.342 15.204 0.00 0.00 Ve +HETATM17091 POL STP C 12 4.688 3.338 16.867 0.00 0.00 Ve +HETATM17091 POL STP C 12 4.288 3.032 16.894 0.00 0.00 Ve +HETATM17091 POL STP C 12 2.992 2.180 16.473 0.00 0.00 Ve +HETATM19234 POL STP C 12 2.016 2.191 16.513 0.00 0.00 Ve +HETATM19238 POL STP C 12 2.230 2.170 17.329 0.00 0.00 Ve +HETATM19238 POL STP C 12 2.219 2.587 18.277 0.00 0.00 Ve +HETATM 6925 POL STP C 13 2.506 -11.531 -14.753 0.00 0.00 Ve +HETATM 6966 POL STP C 13 3.068 -10.223 -15.746 0.00 0.00 Ve +HETATM 7706 POL STP C 13 2.399 -9.985 -15.545 0.00 0.00 Ve +HETATM 7707 POL STP C 13 2.404 -9.971 -15.570 0.00 0.00 Ve HETATM 5 APOL STP C 13 5.125 -10.220 -14.880 0.00 0.00 Ve -HETATM 8730 POL STP C 13 6.885 -10.576 -13.808 0.00 0.00 Ve +HETATM 8712 POL STP C 13 6.885 -10.576 -13.808 0.00 0.00 Ve HETATM 7 APOL STP C 13 5.976 -10.559 -14.490 0.00 0.00 Ve -HETATM 8763 POL STP C 13 6.965 -10.686 -13.636 0.00 0.00 Ve +HETATM 8745 POL STP C 13 6.965 -10.686 -13.636 0.00 0.00 Ve HETATM 9 APOL STP C 13 6.745 -10.296 -13.292 0.00 0.00 Ve HETATM 10 APOL STP C 13 6.779 -10.238 -13.247 0.00 0.00 Ve -HETATM 8767 POL STP C 13 6.903 -10.566 -13.771 0.00 0.00 Ve -HETATM 8767 POL STP C 13 7.436 -10.329 -13.922 0.00 0.00 Ve +HETATM 8749 POL STP C 13 6.903 -10.566 -13.771 0.00 0.00 Ve +HETATM 8749 POL STP C 13 7.436 -10.329 -13.922 0.00 0.00 Ve HETATM 13 APOL STP C 13 5.178 -9.990 -14.394 0.00 0.00 Ve HETATM 14 APOL STP C 13 6.257 -9.980 -12.969 0.00 0.00 Ve HETATM 15 APOL STP C 13 5.645 -10.172 -13.886 0.00 0.00 Ve HETATM 16 APOL STP C 13 5.308 -10.126 -14.302 0.00 0.00 Ve HETATM 17 APOL STP C 13 6.375 -9.340 -12.443 0.00 0.00 Ve -HETATM11878 POL STP C 13 9.881 -9.702 -14.137 0.00 0.00 Ve -HETATM 19 APOL STP C 13 8.914 -9.764 -16.244 0.00 0.00 Ve -HETATM 20 APOL STP C 13 9.059 -9.645 -15.171 0.00 0.00 Ve -HETATM11879 POL STP C 13 12.065 -10.289 -14.422 0.00 0.00 Ve -HETATM13270 POL STP C 13 5.610 -9.461 -16.514 0.00 0.00 Ve -HETATM13270 POL STP C 13 5.607 -9.484 -16.523 0.00 0.00 Ve -HETATM13274 POL STP C 13 4.200 -8.861 -15.470 0.00 0.00 Ve -HETATM 1 APOL STP C 14 -3.012 -8.100 -8.760 0.00 0.00 Ve -HETATM 2 APOL STP C 14 -3.458 -8.552 -8.865 0.00 0.00 Ve -HETATM 3 APOL STP C 14 -2.959 -8.581 -10.924 0.00 0.00 Ve -HETATM 4 APOL STP C 14 -3.348 -12.034 -7.768 0.00 0.00 Ve -HETATM 5 APOL STP C 14 -4.265 -11.238 -7.349 0.00 0.00 Ve -HETATM 6 APOL STP C 14 -3.688 -6.964 -9.269 0.00 0.00 Ve -HETATM 7 APOL STP C 14 -2.701 -7.221 -10.008 0.00 0.00 Ve -HETATM 8 APOL STP C 14 -5.618 -8.473 -9.251 0.00 0.00 Ve -HETATM 9 APOL STP C 14 -3.297 -7.983 -9.300 0.00 0.00 Ve -HETATM 10 APOL STP C 14 -3.480 -8.204 -9.300 0.00 0.00 Ve -HETATM 11 APOL STP C 14 -2.711 -7.550 -9.906 0.00 0.00 Ve -HETATM 12 APOL STP C 14 -3.130 -8.353 -10.547 0.00 0.00 Ve -HETATM 13 APOL STP C 14 -6.416 -7.590 -9.212 0.00 0.00 Ve -HETATM 14 APOL STP C 14 -6.562 -8.616 -9.387 0.00 0.00 Ve -HETATM 15 APOL STP C 14 -3.584 -8.558 -11.489 0.00 0.00 Ve -HETATM 16 APOL STP C 14 -2.190 -7.904 -8.566 0.00 0.00 Ve -HETATM 17 APOL STP C 14 -2.781 -7.847 -8.009 0.00 0.00 Ve -HETATM 18 APOL STP C 14 -4.480 -10.505 -7.436 0.00 0.00 Ve -HETATM 19 APOL STP C 14 -4.026 -9.106 -8.251 0.00 0.00 Ve -HETATM 20 APOL STP C 14 -4.477 -9.071 -8.355 0.00 0.00 Ve -HETATM 21 APOL STP C 14 -6.605 -8.625 -9.403 0.00 0.00 Ve -HETATM 22 APOL STP C 14 -7.298 -9.850 -11.196 0.00 0.00 Ve -HETATM 23 APOL STP C 14 -6.455 -7.572 -9.223 0.00 0.00 Ve -HETATM 24 APOL STP C 14 -6.421 -7.573 -9.212 0.00 0.00 Ve -HETATM 25 APOL STP C 14 -6.417 -7.568 -9.212 0.00 0.00 Ve -HETATM13266 POL STP C 14 -1.367 -6.997 -10.176 0.00 0.00 Ve -HETATM 27 APOL STP C 14 -1.239 -6.770 -10.255 0.00 0.00 Ve -HETATM 28 APOL STP C 14 -4.616 -11.435 -7.345 0.00 0.00 Ve -HETATM 29 APOL STP C 14 -4.811 -11.636 -7.371 0.00 0.00 Ve -HETATM 30 APOL STP C 14 -4.913 -11.381 -7.364 0.00 0.00 Ve -HETATM 31 APOL STP C 14 -6.933 -9.877 -8.296 0.00 0.00 Ve -HETATM 32 APOL STP C 14 -7.173 -9.977 -7.342 0.00 0.00 Ve -HETATM 33 APOL STP C 14 -9.158 -7.838 -9.913 0.00 0.00 Ve -HETATM 34 APOL STP C 14 -6.960 -7.202 -9.484 0.00 0.00 Ve -HETATM 35 APOL STP C 14 -6.846 -7.861 -9.393 0.00 0.00 Ve -HETATM 36 APOL STP C 14 -7.673 -8.310 -9.533 0.00 0.00 Ve -HETATM 37 APOL STP C 14 -6.670 -8.554 -9.417 0.00 0.00 Ve -HETATM 4849 POL STP C 15 21.605 9.274 6.445 0.00 0.00 Ve -HETATM 4849 POL STP C 15 23.052 4.027 8.218 0.00 0.00 Ve -HETATM 5193 POL STP C 15 20.037 10.202 7.733 0.00 0.00 Ve -HETATM 5548 POL STP C 15 22.942 3.882 8.664 0.00 0.00 Ve -HETATM 5552 POL STP C 15 22.985 4.910 9.082 0.00 0.00 Ve -HETATM 5552 POL STP C 15 22.778 4.706 8.980 0.00 0.00 Ve -HETATM 5552 POL STP C 15 22.932 4.338 8.689 0.00 0.00 Ve -HETATM 5552 POL STP C 15 22.819 4.391 8.749 0.00 0.00 Ve -HETATM 5560 POL STP C 15 22.943 3.580 7.482 0.00 0.00 Ve -HETATM11216 POL STP C 15 22.800 7.841 5.222 0.00 0.00 Ve -HETATM 11 APOL STP C 15 23.308 3.741 7.149 0.00 0.00 Ve -HETATM19993 POL STP C 15 23.140 5.515 5.119 0.00 0.00 Ve -HETATM19998 POL STP C 15 22.972 4.082 6.110 0.00 0.00 Ve -HETATM19998 POL STP C 15 23.254 3.825 6.901 0.00 0.00 Ve -HETATM20004 POL STP C 15 23.595 4.080 7.336 0.00 0.00 Ve -HETATM20004 POL STP C 15 24.143 3.706 7.296 0.00 0.00 Ve -HETATM20004 POL STP C 15 23.426 3.868 7.200 0.00 0.00 Ve -HETATM 1 APOL STP C 16 20.079 -17.759 -0.802 0.00 0.00 Ve -HETATM 4778 POL STP C 16 21.058 -19.186 -2.154 0.00 0.00 Ve -HETATM 4780 POL STP C 16 22.470 -19.926 -1.235 0.00 0.00 Ve -HETATM 4780 POL STP C 16 22.448 -20.166 -0.692 0.00 0.00 Ve -HETATM 5 APOL STP C 16 21.929 -20.012 -0.119 0.00 0.00 Ve -HETATM 4782 POL STP C 16 21.994 -20.327 0.005 0.00 0.00 Ve -HETATM 7 APOL STP C 16 22.152 -19.454 -1.681 0.00 0.00 Ve -HETATM 6020 POL STP C 16 22.110 -19.403 -1.774 0.00 0.00 Ve -HETATM 9 APOL STP C 16 20.135 -17.782 -0.862 0.00 0.00 Ve -HETATM 10 APOL STP C 16 20.333 -17.868 -1.159 0.00 0.00 Ve -HETATM 6021 POL STP C 16 22.730 -19.052 -1.278 0.00 0.00 Ve -HETATM 12 APOL STP C 16 21.017 -18.682 -1.343 0.00 0.00 Ve -HETATM 13 APOL STP C 16 21.042 -18.693 -1.380 0.00 0.00 Ve -HETATM 14 APOL STP C 16 20.540 -18.564 -0.766 0.00 0.00 Ve -HETATM 15 APOL STP C 16 21.084 -19.267 -0.227 0.00 0.00 Ve -HETATM 16 APOL STP C 16 20.059 -17.765 -0.768 0.00 0.00 Ve -HETATM 17 APOL STP C 16 20.019 -17.679 -0.714 0.00 0.00 Ve -HETATM 1 APOL STP C 17 19.731 -9.845 -19.131 0.00 0.00 Ve -HETATM 9238 POL STP C 17 19.569 -9.317 -17.533 0.00 0.00 Ve -HETATM 3 APOL STP C 17 19.614 -8.814 -18.207 0.00 0.00 Ve -HETATM 4 APOL STP C 17 20.232 -9.555 -18.715 0.00 0.00 Ve -HETATM 9261 POL STP C 17 19.894 -9.360 -18.454 0.00 0.00 Ve -HETATM 9261 POL STP C 17 19.659 -8.864 -18.207 0.00 0.00 Ve -HETATM 7 APOL STP C 17 22.012 -10.240 -17.683 0.00 0.00 Ve -HETATM 9262 POL STP C 17 19.763 -9.200 -17.763 0.00 0.00 Ve -HETATM 9262 POL STP C 17 19.665 -8.895 -18.122 0.00 0.00 Ve -HETATM 9264 POL STP C 17 19.761 -9.178 -17.610 0.00 0.00 Ve -HETATM 9264 POL STP C 17 19.722 -9.037 -17.573 0.00 0.00 Ve -HETATM 9264 POL STP C 17 20.063 -9.001 -15.994 0.00 0.00 Ve -HETATM 13 APOL STP C 17 21.170 -9.679 -16.504 0.00 0.00 Ve -HETATM12567 POL STP C 17 20.051 -9.115 -16.218 0.00 0.00 Ve -HETATM12567 POL STP C 17 20.074 -9.041 -16.005 0.00 0.00 Ve -HETATM 16 APOL STP C 17 19.181 -8.215 -18.208 0.00 0.00 Ve -HETATM 3217 POL STP C 18 23.996 -17.991 11.091 0.00 0.00 Ve -HETATM 2 APOL STP C 18 24.960 -14.038 8.738 0.00 0.00 Ve -HETATM 4792 POL STP C 18 22.931 -16.813 10.494 0.00 0.00 Ve -HETATM 5154 POL STP C 18 23.730 -14.416 9.050 0.00 0.00 Ve -HETATM 5154 POL STP C 18 23.534 -14.640 9.195 0.00 0.00 Ve -HETATM 6386 POL STP C 18 23.541 -14.438 9.194 0.00 0.00 Ve -HETATM 6386 POL STP C 18 23.319 -13.996 9.166 0.00 0.00 Ve -HETATM 6386 POL STP C 18 23.506 -14.658 9.215 0.00 0.00 Ve -HETATM 6388 POL STP C 18 22.772 -16.806 10.680 0.00 0.00 Ve -HETATM 6388 POL STP C 18 23.478 -14.756 9.266 0.00 0.00 Ve -HETATM 6388 POL STP C 18 22.867 -16.689 10.427 0.00 0.00 Ve -HETATM 6388 POL STP C 18 22.668 -16.487 10.105 0.00 0.00 Ve -HETATM 6626 POL STP C 18 22.623 -16.471 10.089 0.00 0.00 Ve -HETATM 6628 POL STP C 18 22.761 -16.808 10.687 0.00 0.00 Ve -HETATM11747 POL STP C 18 24.040 -13.911 7.306 0.00 0.00 Ve -HETATM 16 APOL STP C 18 24.558 -13.610 8.244 0.00 0.00 Ve -HETATM11750 POL STP C 18 24.402 -13.618 8.240 0.00 0.00 Ve -HETATM11752 POL STP C 18 23.982 -13.022 8.288 0.00 0.00 Ve -HETATM 19 APOL STP C 18 24.023 -12.020 8.383 0.00 0.00 Ve -HETATM12206 POL STP C 18 22.709 -16.865 10.854 0.00 0.00 Ve -HETATM12206 POL STP C 18 22.701 -16.860 10.841 0.00 0.00 Ve -HETATM 3354 POL STP C 19 25.040 9.651 -11.168 0.00 0.00 Ve -HETATM 5212 POL STP C 19 25.268 9.534 -10.955 0.00 0.00 Ve -HETATM10305 POL STP C 19 23.290 7.625 -10.006 0.00 0.00 Ve -HETATM10305 POL STP C 19 21.998 7.158 -8.997 0.00 0.00 Ve -HETATM10305 POL STP C 19 21.767 7.080 -9.018 0.00 0.00 Ve -HETATM10890 POL STP C 19 24.354 9.432 -11.111 0.00 0.00 Ve -HETATM10893 POL STP C 19 24.924 10.086 -10.852 0.00 0.00 Ve -HETATM13724 POL STP C 19 25.153 7.836 -11.282 0.00 0.00 Ve -HETATM13728 POL STP C 19 24.124 8.241 -11.073 0.00 0.00 Ve -HETATM13728 POL STP C 19 23.599 7.744 -10.504 0.00 0.00 Ve -HETATM13729 POL STP C 19 25.034 7.815 -11.334 0.00 0.00 Ve -HETATM13730 POL STP C 19 24.595 7.493 -10.910 0.00 0.00 Ve -HETATM13730 POL STP C 19 24.583 8.688 -11.745 0.00 0.00 Ve -HETATM13730 POL STP C 19 24.433 8.715 -11.668 0.00 0.00 Ve -HETATM13731 POL STP C 19 24.019 8.832 -11.950 0.00 0.00 Ve -HETATM13732 POL STP C 19 22.801 8.729 -12.139 0.00 0.00 Ve -HETATM13733 POL STP C 19 22.207 7.260 -10.194 0.00 0.00 Ve -HETATM 18 APOL STP C 19 24.752 8.793 -13.468 0.00 0.00 Ve -HETATM20186 POL STP C 19 26.139 6.551 -11.712 0.00 0.00 Ve -HETATM20186 POL STP C 19 26.177 6.535 -11.779 0.00 0.00 Ve -HETATM20186 POL STP C 19 26.104 6.506 -11.714 0.00 0.00 Ve +HETATM 18 APOL STP C 13 8.583 -7.677 -16.792 0.00 0.00 Ve +HETATM11850 POL STP C 13 9.881 -9.702 -14.137 0.00 0.00 Ve +HETATM 20 APOL STP C 13 8.914 -9.764 -16.244 0.00 0.00 Ve +HETATM 21 APOL STP C 13 9.059 -9.645 -15.171 0.00 0.00 Ve +HETATM11851 POL STP C 13 12.065 -10.289 -14.422 0.00 0.00 Ve +HETATM13234 POL STP C 13 5.610 -9.461 -16.514 0.00 0.00 Ve +HETATM13234 POL STP C 13 5.607 -9.484 -16.523 0.00 0.00 Ve +HETATM13238 POL STP C 13 4.200 -8.861 -15.470 0.00 0.00 Ve +HETATM 6381 POL STP C 14 20.762 -15.016 15.628 0.00 0.00 Ve +HETATM 8990 POL STP C 14 20.093 -13.782 15.160 0.00 0.00 Ve +HETATM10801 POL STP C 14 21.482 -16.110 15.016 0.00 0.00 Ve +HETATM10802 POL STP C 14 21.091 -14.702 15.246 0.00 0.00 Ve +HETATM 5 APOL STP C 14 18.817 -14.364 15.540 0.00 0.00 Ve +HETATM 6 APOL STP C 14 15.023 -10.073 17.441 0.00 0.00 Ve +HETATM 7 APOL STP C 14 15.741 -10.998 17.957 0.00 0.00 Ve +HETATM15218 POL STP C 14 20.585 -16.489 14.223 0.00 0.00 Ve +HETATM15218 POL STP C 14 19.415 -15.607 15.364 0.00 0.00 Ve +HETATM 10 APOL STP C 14 15.015 -10.071 17.451 0.00 0.00 Ve +HETATM 11 APOL STP C 14 14.777 -10.089 16.406 0.00 0.00 Ve +HETATM 12 APOL STP C 14 14.855 -10.051 17.251 0.00 0.00 Ve +HETATM17668 POL STP C 14 13.277 -9.665 17.514 0.00 0.00 Ve +HETATM 14 APOL STP C 14 14.805 -10.108 17.922 0.00 0.00 Ve +HETATM17836 POL STP C 14 18.495 -14.244 14.923 0.00 0.00 Ve +HETATM17836 POL STP C 14 18.480 -14.689 14.307 0.00 0.00 Ve +HETATM 17 APOL STP C 14 18.270 -13.858 15.512 0.00 0.00 Ve +HETATM 18 APOL STP C 14 15.741 -10.998 17.957 0.00 0.00 Ve +HETATM 19 APOL STP C 14 15.742 -10.997 17.953 0.00 0.00 Ve +HETATM 20 APOL STP C 14 15.760 -10.982 17.951 0.00 0.00 Ve +HETATM 21 APOL STP C 14 16.138 -10.636 17.830 0.00 0.00 Ve +HETATM 22 APOL STP C 14 16.014 -10.748 17.869 0.00 0.00 Ve +HETATM19479 POL STP C 14 17.979 -13.868 13.441 0.00 0.00 Ve +HETATM19492 POL STP C 14 18.105 -13.657 15.491 0.00 0.00 Ve +HETATM19492 POL STP C 14 17.165 -13.262 16.453 0.00 0.00 Ve +HETATM19497 POL STP C 14 15.637 -10.294 15.930 0.00 0.00 Ve +HETATM 27 APOL STP C 14 16.936 -12.523 16.560 0.00 0.00 Ve +HETATM 28 APOL STP C 14 17.083 -12.356 16.365 0.00 0.00 Ve +HETATM 29 APOL STP C 14 16.850 -12.331 16.545 0.00 0.00 Ve +HETATM 1 APOL STP C 15 -3.012 -8.100 -8.760 0.00 0.00 Ve +HETATM 2 APOL STP C 15 -3.458 -8.552 -8.865 0.00 0.00 Ve +HETATM 3 APOL STP C 15 -2.959 -8.581 -10.924 0.00 0.00 Ve +HETATM 4 APOL STP C 15 -3.348 -12.034 -7.768 0.00 0.00 Ve +HETATM 5 APOL STP C 15 -4.265 -11.238 -7.349 0.00 0.00 Ve +HETATM 6 APOL STP C 15 -3.688 -6.964 -9.269 0.00 0.00 Ve +HETATM 7 APOL STP C 15 -2.701 -7.221 -10.008 0.00 0.00 Ve +HETATM 8 APOL STP C 15 -5.618 -8.473 -9.251 0.00 0.00 Ve +HETATM 9 APOL STP C 15 -3.297 -7.983 -9.300 0.00 0.00 Ve +HETATM 10 APOL STP C 15 -3.480 -8.204 -9.300 0.00 0.00 Ve +HETATM 11 APOL STP C 15 -2.711 -7.550 -9.906 0.00 0.00 Ve +HETATM 12 APOL STP C 15 -3.130 -8.353 -10.547 0.00 0.00 Ve +HETATM 13 APOL STP C 15 -6.416 -7.590 -9.212 0.00 0.00 Ve +HETATM 14 APOL STP C 15 -6.562 -8.616 -9.387 0.00 0.00 Ve +HETATM 15 APOL STP C 15 -3.584 -8.558 -11.489 0.00 0.00 Ve +HETATM 16 APOL STP C 15 -2.190 -7.904 -8.566 0.00 0.00 Ve +HETATM 17 APOL STP C 15 -2.781 -7.847 -8.009 0.00 0.00 Ve +HETATM 18 APOL STP C 15 -4.480 -10.505 -7.436 0.00 0.00 Ve +HETATM 19 APOL STP C 15 -4.026 -9.106 -8.251 0.00 0.00 Ve +HETATM 20 APOL STP C 15 -4.477 -9.071 -8.355 0.00 0.00 Ve +HETATM 21 APOL STP C 15 -6.605 -8.625 -9.403 0.00 0.00 Ve +HETATM 22 APOL STP C 15 -7.298 -9.850 -11.196 0.00 0.00 Ve +HETATM 23 APOL STP C 15 -6.455 -7.572 -9.223 0.00 0.00 Ve +HETATM 24 APOL STP C 15 -6.421 -7.573 -9.212 0.00 0.00 Ve +HETATM 25 APOL STP C 15 -6.417 -7.568 -9.212 0.00 0.00 Ve +HETATM13230 POL STP C 15 -1.367 -6.997 -10.176 0.00 0.00 Ve +HETATM 27 APOL STP C 15 -1.239 -6.770 -10.255 0.00 0.00 Ve +HETATM 28 APOL STP C 15 -4.616 -11.435 -7.345 0.00 0.00 Ve +HETATM 29 APOL STP C 15 -4.811 -11.636 -7.371 0.00 0.00 Ve +HETATM 30 APOL STP C 15 -4.913 -11.381 -7.364 0.00 0.00 Ve +HETATM 31 APOL STP C 15 -6.933 -9.877 -8.296 0.00 0.00 Ve +HETATM 32 APOL STP C 15 -6.950 -9.879 -8.185 0.00 0.00 Ve +HETATM 33 APOL STP C 15 -7.173 -9.977 -7.342 0.00 0.00 Ve +HETATM 34 APOL STP C 15 -9.158 -7.838 -9.913 0.00 0.00 Ve +HETATM 35 APOL STP C 15 -6.960 -7.202 -9.484 0.00 0.00 Ve +HETATM 36 APOL STP C 15 -6.846 -7.861 -9.393 0.00 0.00 Ve +HETATM 37 APOL STP C 15 -7.673 -8.310 -9.533 0.00 0.00 Ve +HETATM 38 APOL STP C 15 -6.670 -8.554 -9.417 0.00 0.00 Ve +HETATM 4843 POL STP C 16 21.605 9.274 6.445 0.00 0.00 Ve +HETATM 4843 POL STP C 16 23.052 4.027 8.218 0.00 0.00 Ve +HETATM 5187 POL STP C 16 20.037 10.202 7.733 0.00 0.00 Ve +HETATM 5542 POL STP C 16 22.942 3.882 8.664 0.00 0.00 Ve +HETATM 5546 POL STP C 16 22.985 4.910 9.082 0.00 0.00 Ve +HETATM 5546 POL STP C 16 22.778 4.706 8.980 0.00 0.00 Ve +HETATM 5546 POL STP C 16 22.932 4.338 8.689 0.00 0.00 Ve +HETATM 5546 POL STP C 16 22.819 4.391 8.749 0.00 0.00 Ve +HETATM 5554 POL STP C 16 22.943 3.580 7.482 0.00 0.00 Ve +HETATM11192 POL STP C 16 22.800 7.841 5.222 0.00 0.00 Ve +HETATM 11 APOL STP C 16 23.308 3.741 7.149 0.00 0.00 Ve +HETATM19937 POL STP C 16 23.140 5.515 5.119 0.00 0.00 Ve +HETATM19942 POL STP C 16 22.972 4.082 6.110 0.00 0.00 Ve +HETATM19942 POL STP C 16 23.254 3.825 6.901 0.00 0.00 Ve +HETATM19948 POL STP C 16 23.595 4.080 7.336 0.00 0.00 Ve +HETATM19948 POL STP C 16 24.143 3.706 7.296 0.00 0.00 Ve +HETATM19948 POL STP C 16 23.426 3.868 7.200 0.00 0.00 Ve +HETATM 1 APOL STP C 17 20.079 -17.759 -0.802 0.00 0.00 Ve +HETATM 4772 POL STP C 17 21.058 -19.186 -2.154 0.00 0.00 Ve +HETATM 4774 POL STP C 17 22.470 -19.926 -1.235 0.00 0.00 Ve +HETATM 4774 POL STP C 17 22.448 -20.166 -0.692 0.00 0.00 Ve +HETATM 5 APOL STP C 17 21.929 -20.012 -0.119 0.00 0.00 Ve +HETATM 4776 POL STP C 17 21.994 -20.327 0.005 0.00 0.00 Ve +HETATM 7 APOL STP C 17 22.152 -19.454 -1.681 0.00 0.00 Ve +HETATM 6014 POL STP C 17 22.110 -19.403 -1.774 0.00 0.00 Ve +HETATM 9 APOL STP C 17 20.135 -17.782 -0.862 0.00 0.00 Ve +HETATM 10 APOL STP C 17 20.333 -17.868 -1.159 0.00 0.00 Ve +HETATM 6015 POL STP C 17 22.730 -19.052 -1.278 0.00 0.00 Ve +HETATM 12 APOL STP C 17 21.017 -18.682 -1.343 0.00 0.00 Ve +HETATM 13 APOL STP C 17 21.042 -18.693 -1.380 0.00 0.00 Ve +HETATM 14 APOL STP C 17 20.540 -18.564 -0.766 0.00 0.00 Ve +HETATM 15 APOL STP C 17 21.084 -19.267 -0.227 0.00 0.00 Ve +HETATM 16 APOL STP C 17 20.059 -17.765 -0.768 0.00 0.00 Ve +HETATM 17 APOL STP C 17 20.019 -17.679 -0.714 0.00 0.00 Ve +HETATM 1 APOL STP C 18 19.731 -9.845 -19.131 0.00 0.00 Ve +HETATM 9220 POL STP C 18 19.569 -9.317 -17.533 0.00 0.00 Ve +HETATM 3 APOL STP C 18 19.614 -8.814 -18.207 0.00 0.00 Ve +HETATM 4 APOL STP C 18 20.232 -9.555 -18.715 0.00 0.00 Ve +HETATM 9243 POL STP C 18 19.894 -9.360 -18.454 0.00 0.00 Ve +HETATM 9243 POL STP C 18 19.659 -8.864 -18.207 0.00 0.00 Ve +HETATM 7 APOL STP C 18 22.012 -10.240 -17.683 0.00 0.00 Ve +HETATM 9244 POL STP C 18 19.763 -9.200 -17.763 0.00 0.00 Ve +HETATM 9244 POL STP C 18 19.665 -8.895 -18.122 0.00 0.00 Ve +HETATM 9246 POL STP C 18 19.761 -9.178 -17.610 0.00 0.00 Ve +HETATM 9246 POL STP C 18 19.722 -9.037 -17.573 0.00 0.00 Ve +HETATM 9246 POL STP C 18 20.063 -9.001 -15.994 0.00 0.00 Ve +HETATM 13 APOL STP C 18 21.170 -9.679 -16.504 0.00 0.00 Ve +HETATM12531 POL STP C 18 20.051 -9.115 -16.218 0.00 0.00 Ve +HETATM12531 POL STP C 18 20.074 -9.041 -16.005 0.00 0.00 Ve +HETATM 16 APOL STP C 18 19.181 -8.215 -18.208 0.00 0.00 Ve +HETATM 3217 POL STP C 19 23.996 -17.991 11.091 0.00 0.00 Ve +HETATM 2 APOL STP C 19 24.960 -14.038 8.738 0.00 0.00 Ve +HETATM 4786 POL STP C 19 22.931 -16.813 10.494 0.00 0.00 Ve +HETATM 5148 POL STP C 19 23.730 -14.416 9.050 0.00 0.00 Ve +HETATM 5148 POL STP C 19 23.534 -14.640 9.195 0.00 0.00 Ve +HETATM 6379 POL STP C 19 23.541 -14.438 9.194 0.00 0.00 Ve +HETATM 6379 POL STP C 19 23.319 -13.996 9.166 0.00 0.00 Ve +HETATM 6379 POL STP C 19 23.506 -14.658 9.215 0.00 0.00 Ve +HETATM 6381 POL STP C 19 22.772 -16.806 10.680 0.00 0.00 Ve +HETATM 6381 POL STP C 19 23.478 -14.756 9.266 0.00 0.00 Ve +HETATM 6381 POL STP C 19 22.867 -16.689 10.427 0.00 0.00 Ve +HETATM 6381 POL STP C 19 22.668 -16.487 10.105 0.00 0.00 Ve +HETATM 6618 POL STP C 19 22.623 -16.471 10.089 0.00 0.00 Ve +HETATM 6620 POL STP C 19 22.761 -16.808 10.687 0.00 0.00 Ve +HETATM11719 POL STP C 19 24.040 -13.911 7.306 0.00 0.00 Ve +HETATM 16 APOL STP C 19 24.558 -13.610 8.244 0.00 0.00 Ve +HETATM11722 POL STP C 19 24.402 -13.618 8.240 0.00 0.00 Ve +HETATM11724 POL STP C 19 23.982 -13.022 8.288 0.00 0.00 Ve +HETATM 19 APOL STP C 19 24.023 -12.020 8.383 0.00 0.00 Ve +HETATM12177 POL STP C 19 22.709 -16.865 10.854 0.00 0.00 Ve +HETATM12177 POL STP C 19 22.701 -16.860 10.841 0.00 0.00 Ve +HETATM 3354 POL STP C 20 25.040 9.651 -11.168 0.00 0.00 Ve +HETATM 5206 POL STP C 20 25.268 9.534 -10.955 0.00 0.00 Ve +HETATM10281 POL STP C 20 23.290 7.625 -10.006 0.00 0.00 Ve +HETATM10281 POL STP C 20 21.998 7.158 -8.997 0.00 0.00 Ve +HETATM10281 POL STP C 20 21.767 7.080 -9.018 0.00 0.00 Ve +HETATM10866 POL STP C 20 24.354 9.432 -11.111 0.00 0.00 Ve +HETATM10869 POL STP C 20 24.924 10.086 -10.852 0.00 0.00 Ve +HETATM13687 POL STP C 20 25.153 7.836 -11.282 0.00 0.00 Ve +HETATM13691 POL STP C 20 24.124 8.241 -11.073 0.00 0.00 Ve +HETATM13691 POL STP C 20 23.599 7.744 -10.504 0.00 0.00 Ve +HETATM13692 POL STP C 20 25.034 7.815 -11.334 0.00 0.00 Ve +HETATM13693 POL STP C 20 24.595 7.493 -10.910 0.00 0.00 Ve +HETATM13693 POL STP C 20 24.583 8.688 -11.745 0.00 0.00 Ve +HETATM13693 POL STP C 20 24.433 8.715 -11.668 0.00 0.00 Ve +HETATM13694 POL STP C 20 24.019 8.832 -11.950 0.00 0.00 Ve +HETATM13695 POL STP C 20 22.801 8.729 -12.139 0.00 0.00 Ve +HETATM13696 POL STP C 20 22.207 7.260 -10.194 0.00 0.00 Ve +HETATM 18 APOL STP C 20 24.752 8.793 -13.468 0.00 0.00 Ve +HETATM20128 POL STP C 20 26.139 6.551 -11.712 0.00 0.00 Ve +HETATM20128 POL STP C 20 26.177 6.535 -11.779 0.00 0.00 Ve +HETATM20128 POL STP C 20 26.104 6.506 -11.714 0.00 0.00 Ve diff --git a/tests/reference_output/1ATP_out/1ATP_pockets.pqr b/tests/reference_output/1ATP_out/1ATP_pockets.pqr index aae90f5..7f54f1e 100644 --- a/tests/reference_output/1ATP_out/1ATP_pockets.pqr +++ b/tests/reference_output/1ATP_out/1ATP_pockets.pqr @@ -162,343 +162,377 @@ ATOM 158 O STP 3 10.016 6.824 10.586 0.00 3.71 ATOM 159 O STP 3 9.960 6.815 10.553 0.00 3.70 ATOM 160 O STP 3 9.895 6.462 10.350 0.00 3.45 ATOM 161 O STP 3 9.826 6.743 10.451 0.00 3.64 -ATOM 162 C STP 4 17.284 -3.003 -7.392 0.00 3.79 -ATOM 163 C STP 4 17.140 -3.037 -7.495 0.00 3.70 -ATOM 164 C STP 4 17.287 -2.942 -7.558 0.00 3.71 -ATOM 165 O STP 4 15.862 -3.114 -6.582 0.00 3.49 -ATOM 166 O STP 4 18.410 -1.869 -6.831 0.00 3.46 -ATOM 167 O STP 4 18.093 -1.568 -4.665 0.00 3.47 -ATOM 168 O STP 4 18.176 -2.391 -6.545 0.00 3.68 -ATOM 169 O STP 4 18.178 -1.260 -4.556 0.00 3.40 -ATOM 170 O STP 4 18.146 -1.324 -4.503 0.00 3.45 -ATOM 171 O STP 4 17.446 -3.009 -6.936 0.00 3.90 -ATOM 172 O STP 4 17.338 -2.967 -7.164 0.00 3.86 -ATOM 173 O STP 4 16.971 -3.071 -6.456 0.00 3.78 -ATOM 174 O STP 4 16.372 -3.033 -6.540 0.00 3.63 -ATOM 175 O STP 4 16.616 -2.342 -4.591 0.00 3.50 -ATOM 176 O STP 4 16.735 -2.388 -4.679 0.00 3.51 -ATOM 177 C STP 4 16.003 -2.925 -6.361 0.00 3.50 -ATOM 178 C STP 4 15.537 -2.940 -6.326 0.00 3.41 -ATOM 179 O STP 5 15.640 11.395 -7.384 0.00 3.87 -ATOM 180 O STP 5 14.547 11.507 -5.506 0.00 3.47 -ATOM 181 C STP 5 15.133 11.716 -6.441 0.00 3.54 -ATOM 182 O STP 5 14.464 10.763 -5.571 0.00 3.51 -ATOM 183 O STP 5 14.467 10.370 -5.296 0.00 3.44 -ATOM 184 O STP 5 14.848 13.223 -6.639 0.00 3.50 -ATOM 185 O STP 5 15.418 12.203 -7.050 0.00 3.68 -ATOM 186 O STP 5 15.660 11.576 -7.445 0.00 3.87 -ATOM 187 O STP 5 16.047 11.948 -7.515 0.00 3.67 -ATOM 188 O STP 5 15.521 11.388 -7.841 0.00 3.75 -ATOM 189 O STP 5 15.570 11.317 -8.748 0.00 3.41 -ATOM 190 O STP 5 15.604 11.206 -7.376 0.00 3.86 -ATOM 191 O STP 5 15.544 11.122 -7.297 0.00 3.82 -ATOM 192 O STP 5 15.979 10.444 -7.233 0.00 3.55 -ATOM 193 C STP 5 15.792 10.270 -7.031 0.00 3.50 -ATOM 194 O STP 6 -3.903 9.091 -8.804 0.00 4.57 -ATOM 195 O STP 6 -3.754 8.992 -8.593 0.00 4.51 -ATOM 196 O STP 6 -2.612 5.104 -6.282 0.00 3.41 -ATOM 197 O STP 6 -3.701 8.983 -8.573 0.00 4.49 -ATOM 198 O STP 6 -3.246 8.932 -8.467 0.00 4.30 -ATOM 199 O STP 6 -1.423 9.628 -8.928 0.00 3.47 -ATOM 200 O STP 6 -2.819 9.025 -8.670 0.00 4.13 -ATOM 201 O STP 6 -1.924 8.885 -8.753 0.00 3.78 -ATOM 202 O STP 6 -1.491 5.021 -7.121 0.00 3.59 -ATOM 203 O STP 6 -1.417 4.986 -7.145 0.00 3.57 -ATOM 204 O STP 6 -1.425 4.982 -7.131 0.00 3.57 -ATOM 205 O STP 6 -2.908 8.645 -8.261 0.00 4.08 -ATOM 206 O STP 6 -1.967 6.532 -7.237 0.00 3.55 -ATOM 207 C STP 6 -2.911 8.402 -8.137 0.00 3.98 -ATOM 208 O STP 6 -1.038 7.720 -7.892 0.00 3.49 -ATOM 209 O STP 6 -1.266 8.004 -8.024 0.00 3.55 -ATOM 210 O STP 7 17.904 16.846 2.034 0.00 4.00 -ATOM 211 O STP 7 16.890 22.935 1.418 0.00 4.64 -ATOM 212 C STP 7 16.767 18.684 1.078 0.00 4.22 -ATOM 213 C STP 7 16.715 18.704 1.057 0.00 4.20 -ATOM 214 O STP 7 17.342 17.855 1.830 0.00 4.24 -ATOM 215 O STP 7 17.041 17.846 1.980 0.00 4.08 -ATOM 216 O STP 7 16.580 19.060 0.747 0.00 4.27 -ATOM 217 O STP 7 17.635 17.024 1.403 0.00 3.80 -ATOM 218 O STP 7 17.395 17.419 1.401 0.00 3.89 -ATOM 219 C STP 7 16.900 18.376 1.091 0.00 4.07 -ATOM 220 O STP 7 17.782 16.444 1.256 0.00 3.57 -ATOM 221 O STP 7 14.632 22.244 -1.461 0.00 3.60 -ATOM 222 O STP 7 14.379 23.675 -0.187 0.00 4.18 -ATOM 223 C STP 7 16.642 20.313 0.285 0.00 4.56 -ATOM 224 O STP 7 15.401 22.803 0.789 0.00 4.49 -ATOM 225 O STP 7 14.950 20.959 -0.498 0.00 4.03 -ATOM 226 O STP 7 16.188 19.842 -0.177 0.00 4.42 -ATOM 227 C STP 7 16.044 18.633 0.739 0.00 3.73 -ATOM 228 O STP 7 15.502 19.054 -0.011 0.00 3.68 -ATOM 229 O STP 8 3.602 29.013 1.016 0.00 3.55 -ATOM 230 C STP 8 5.556 23.790 2.238 0.00 3.66 -ATOM 231 C STP 8 4.374 24.558 2.469 0.00 3.55 -ATOM 232 C STP 8 6.248 22.839 2.662 0.00 3.65 -ATOM 233 C STP 8 6.687 23.325 2.417 0.00 3.80 -ATOM 234 O STP 8 3.605 28.995 0.988 0.00 3.53 -ATOM 235 C STP 8 6.666 23.871 2.160 0.00 3.91 -ATOM 236 C STP 8 6.778 23.571 2.298 0.00 3.87 -ATOM 237 C STP 8 6.777 25.942 2.510 0.00 3.88 -ATOM 238 O STP 8 3.851 24.675 2.332 0.00 3.51 -ATOM 239 C STP 8 3.757 24.628 2.235 0.00 3.46 -ATOM 240 O STP 8 3.932 27.786 1.618 0.00 3.45 -ATOM 241 O STP 8 4.637 26.459 2.777 0.00 3.76 -ATOM 242 C STP 8 4.889 27.180 2.881 0.00 4.07 -ATOM 243 O STP 8 3.599 29.091 1.545 0.00 3.89 -ATOM 244 C STP 8 7.492 23.806 0.509 0.00 3.43 -ATOM 245 C STP 8 7.257 23.839 1.162 0.00 3.57 -ATOM 246 C STP 8 7.637 23.976 0.562 0.00 3.48 -ATOM 247 C STP 8 6.839 23.523 2.245 0.00 3.83 -ATOM 248 C STP 8 6.757 23.101 2.378 0.00 3.69 -ATOM 249 C STP 8 6.868 27.794 3.414 0.00 4.36 -ATOM 250 C STP 8 6.830 26.126 2.605 0.00 3.89 -ATOM 251 O STP 9 16.399 30.997 -2.408 0.00 3.51 -ATOM 252 O STP 9 16.378 31.564 -2.092 0.00 3.53 -ATOM 253 O STP 9 16.438 31.064 -2.387 0.00 3.53 -ATOM 254 O STP 9 17.895 28.085 -5.613 0.00 3.60 -ATOM 255 O STP 9 18.864 28.710 -3.265 0.00 4.57 -ATOM 256 O STP 9 17.852 28.163 -5.642 0.00 3.57 -ATOM 257 O STP 9 17.748 28.256 -3.638 0.00 3.99 -ATOM 258 O STP 9 18.340 28.694 -3.618 0.00 4.44 -ATOM 259 O STP 9 17.987 28.173 -5.180 0.00 3.72 -ATOM 260 O STP 9 18.227 28.380 -4.224 0.00 4.14 -ATOM 261 O STP 9 18.119 28.193 -4.507 0.00 3.99 -ATOM 262 O STP 9 16.692 30.260 -3.367 0.00 3.43 -ATOM 263 O STP 9 17.772 29.567 -4.909 0.00 3.47 -ATOM 264 C STP 9 17.710 27.065 -6.133 0.00 3.50 -ATOM 265 O STP 9 17.725 26.987 -6.025 0.00 3.51 -ATOM 266 O STP 9 17.545 26.715 -6.183 0.00 3.43 -ATOM 267 O STP 10 -1.389 -15.808 4.608 0.00 3.81 -ATOM 268 O STP 10 -2.806 -16.644 5.884 0.00 3.82 -ATOM 269 O STP 10 -1.682 -16.022 4.590 0.00 3.66 -ATOM 270 O STP 10 -1.648 -15.823 4.692 0.00 3.85 -ATOM 271 C STP 10 -5.623 -13.895 2.816 0.00 3.42 -ATOM 272 C STP 10 -7.247 -14.004 3.331 0.00 3.65 -ATOM 273 C STP 10 -8.747 -13.072 4.181 0.00 3.82 -ATOM 274 C STP 10 -3.506 -14.247 3.643 0.00 3.79 -ATOM 275 O STP 10 -3.650 -14.469 3.805 0.00 3.84 -ATOM 276 O STP 10 -5.817 -14.938 3.693 0.00 3.87 -ATOM 277 C STP 10 -2.262 -14.253 4.649 0.00 4.35 -ATOM 278 O STP 10 -10.162 -12.809 7.673 0.00 4.49 -ATOM 279 O STP 10 -8.823 -12.829 5.969 0.00 3.78 -ATOM 280 C STP 10 -8.681 -12.900 4.221 0.00 3.68 -ATOM 281 O STP 10 -1.409 -15.542 5.914 0.00 4.33 -ATOM 282 O STP 10 -1.417 -15.715 4.699 0.00 3.91 -ATOM 283 O STP 10 -1.682 -15.399 5.074 0.00 4.31 -ATOM 284 C STP 10 -1.560 -13.587 5.226 0.00 4.51 -ATOM 285 C STP 10 -1.567 -13.472 5.345 0.00 4.45 -ATOM 286 O STP 10 -1.180 -15.075 6.105 0.00 4.34 -ATOM 287 O STP 10 -1.076 -15.289 7.116 0.00 4.14 -ATOM 288 O STP 10 -1.505 -13.532 5.394 0.00 4.46 -ATOM 289 O STP 10 -0.289 -13.357 5.212 0.00 3.55 -ATOM 290 C STP 10 -0.289 -13.067 3.400 0.00 3.46 -ATOM 291 O STP 10 -1.253 -14.770 5.826 0.00 4.37 -ATOM 292 C STP 10 -1.525 -13.665 5.202 0.00 4.54 -ATOM 293 O STP 10 -1.488 -13.667 5.270 0.00 4.52 -ATOM 294 C STP 10 -1.739 -14.231 4.832 0.00 4.53 -ATOM 295 C STP 10 -1.647 -14.742 4.977 0.00 4.44 -ATOM 296 C STP 10 -1.682 -14.732 5.030 0.00 4.49 -ATOM 297 C STP 10 -1.616 -13.199 5.185 0.00 4.27 -ATOM 298 C STP 10 -1.612 -13.209 5.227 0.00 4.28 -ATOM 299 C STP 10 -1.726 -13.041 5.798 0.00 4.17 -ATOM 300 O STP 11 10.769 4.600 17.144 0.00 4.66 -ATOM 301 O STP 11 8.918 7.040 15.105 0.00 3.53 -ATOM 302 O STP 11 8.811 6.910 15.467 0.00 3.75 -ATOM 303 O STP 11 8.654 7.049 15.351 0.00 3.57 -ATOM 304 O STP 11 7.009 4.684 15.839 0.00 4.13 -ATOM 305 O STP 11 10.267 4.709 16.884 0.00 4.61 -ATOM 306 O STP 11 9.090 4.045 16.233 0.00 4.02 -ATOM 307 O STP 11 8.866 5.705 16.024 0.00 4.41 -ATOM 308 O STP 11 8.485 4.984 16.506 0.00 4.67 -ATOM 309 O STP 11 7.933 4.703 15.769 0.00 4.23 -ATOM 310 O STP 11 8.124 4.913 16.122 0.00 4.48 -ATOM 311 O STP 11 5.406 4.327 17.670 0.00 4.50 -ATOM 312 O STP 11 6.841 4.575 15.663 0.00 4.04 -ATOM 313 C STP 11 6.255 4.603 14.860 0.00 3.42 -ATOM 314 C STP 11 5.811 4.553 15.542 0.00 3.60 -ATOM 315 O STP 11 6.320 4.537 16.081 0.00 4.07 -ATOM 316 O STP 11 5.988 4.465 16.323 0.00 4.09 -ATOM 317 O STP 11 6.008 4.524 16.167 0.00 4.03 -ATOM 318 O STP 11 7.257 4.342 15.204 0.00 3.86 -ATOM 319 O STP 11 4.688 3.338 16.867 0.00 3.82 -ATOM 320 O STP 11 4.288 3.032 16.894 0.00 3.79 -ATOM 321 O STP 11 2.992 2.180 16.473 0.00 3.71 -ATOM 322 O STP 11 2.016 2.191 16.513 0.00 3.71 -ATOM 323 O STP 11 2.230 2.170 17.329 0.00 4.23 -ATOM 324 O STP 11 2.219 2.587 18.277 0.00 4.70 -ATOM 325 O STP 12 20.762 -15.016 15.628 0.00 4.47 -ATOM 326 O STP 12 20.093 -13.782 15.160 0.00 3.81 -ATOM 327 O STP 12 21.482 -16.110 15.016 0.00 4.50 -ATOM 328 O STP 12 21.091 -14.702 15.246 0.00 4.03 -ATOM 329 C STP 12 18.817 -14.364 15.540 0.00 4.62 -ATOM 330 C STP 12 15.741 -10.998 17.957 0.00 4.63 -ATOM 331 O STP 12 20.585 -16.489 14.223 0.00 4.09 -ATOM 332 C STP 12 15.015 -10.071 17.451 0.00 4.26 -ATOM 333 C STP 12 14.777 -10.089 16.406 0.00 3.47 -ATOM 334 C STP 12 14.855 -10.051 17.251 0.00 4.06 -ATOM 335 O STP 12 13.277 -9.665 17.514 0.00 3.56 -ATOM 336 C STP 12 14.805 -10.108 17.922 0.00 4.49 -ATOM 337 O STP 12 18.495 -14.244 14.923 0.00 4.22 -ATOM 338 O STP 12 18.480 -14.689 14.307 0.00 3.84 -ATOM 339 C STP 12 18.270 -13.858 15.512 0.00 4.47 -ATOM 340 C STP 12 15.741 -10.998 17.957 0.00 4.63 -ATOM 341 C STP 12 15.760 -10.982 17.951 0.00 4.60 -ATOM 342 C STP 12 16.014 -10.748 17.869 0.00 4.26 -ATOM 343 O STP 12 17.979 -13.868 13.441 0.00 3.43 -ATOM 344 O STP 12 18.105 -13.657 15.491 0.00 4.41 -ATOM 345 O STP 12 17.165 -13.262 16.453 0.00 4.67 -ATOM 346 C STP 12 16.936 -12.523 16.560 0.00 4.44 -ATOM 347 O STP 13 2.506 -11.531 -14.753 0.00 3.67 -ATOM 348 O STP 13 3.068 -10.223 -15.746 0.00 4.35 -ATOM 349 O STP 13 2.399 -9.985 -15.545 0.00 4.02 -ATOM 350 O STP 13 2.404 -9.971 -15.570 0.00 4.02 -ATOM 351 C STP 13 5.125 -10.220 -14.880 0.00 4.59 -ATOM 352 O STP 13 6.885 -10.576 -13.808 0.00 4.29 -ATOM 353 C STP 13 5.976 -10.559 -14.490 0.00 4.50 -ATOM 354 O STP 13 6.965 -10.686 -13.636 0.00 4.15 -ATOM 355 C STP 13 6.745 -10.296 -13.292 0.00 4.06 -ATOM 356 C STP 13 6.779 -10.238 -13.247 0.00 4.00 -ATOM 357 O STP 13 6.903 -10.566 -13.771 0.00 4.28 -ATOM 358 O STP 13 7.436 -10.329 -13.922 0.00 4.04 -ATOM 359 C STP 13 5.178 -9.990 -14.394 0.00 4.28 -ATOM 360 C STP 13 6.257 -9.980 -12.969 0.00 3.90 -ATOM 361 C STP 13 5.645 -10.172 -13.886 0.00 4.19 -ATOM 362 C STP 13 5.308 -10.126 -14.302 0.00 4.32 -ATOM 363 C STP 13 6.375 -9.340 -12.443 0.00 3.44 -ATOM 364 O STP 13 9.881 -9.702 -14.137 0.00 3.47 -ATOM 365 C STP 13 8.914 -9.764 -16.244 0.00 4.57 -ATOM 366 C STP 13 9.059 -9.645 -15.171 0.00 4.05 -ATOM 367 O STP 13 12.065 -10.289 -14.422 0.00 3.41 -ATOM 368 O STP 13 5.610 -9.461 -16.514 0.00 4.49 -ATOM 369 O STP 13 5.607 -9.484 -16.523 0.00 4.51 -ATOM 370 O STP 13 4.200 -8.861 -15.470 0.00 3.55 -ATOM 371 C STP 14 -3.012 -8.100 -8.760 0.00 3.99 -ATOM 372 C STP 14 -3.458 -8.552 -8.865 0.00 4.13 -ATOM 373 C STP 14 -2.959 -8.581 -10.924 0.00 3.60 -ATOM 374 C STP 14 -3.348 -12.034 -7.768 0.00 3.58 -ATOM 375 C STP 14 -4.265 -11.238 -7.349 0.00 3.85 -ATOM 376 C STP 14 -3.688 -6.964 -9.269 0.00 3.51 -ATOM 377 C STP 14 -2.701 -7.221 -10.008 0.00 3.68 -ATOM 378 C STP 14 -5.618 -8.473 -9.251 0.00 4.02 -ATOM 379 C STP 14 -3.297 -7.983 -9.300 0.00 4.15 -ATOM 380 C STP 14 -3.480 -8.204 -9.300 0.00 4.19 -ATOM 381 C STP 14 -2.711 -7.550 -9.906 0.00 3.88 -ATOM 382 C STP 14 -3.130 -8.353 -10.547 0.00 3.78 -ATOM 383 C STP 14 -6.416 -7.590 -9.212 0.00 3.65 -ATOM 384 C STP 14 -6.562 -8.616 -9.387 0.00 4.21 -ATOM 385 C STP 14 -3.584 -8.558 -11.489 0.00 3.41 -ATOM 386 C STP 14 -2.190 -7.904 -8.566 0.00 3.57 -ATOM 387 C STP 14 -2.781 -7.847 -8.009 0.00 3.57 -ATOM 388 C STP 14 -4.480 -10.505 -7.436 0.00 3.94 -ATOM 389 C STP 14 -4.026 -9.106 -8.251 0.00 4.00 -ATOM 390 C STP 14 -4.477 -9.071 -8.355 0.00 3.93 -ATOM 391 C STP 14 -6.605 -8.625 -9.403 0.00 4.22 -ATOM 392 C STP 14 -7.298 -9.850 -11.196 0.00 3.43 -ATOM 393 C STP 14 -6.455 -7.572 -9.223 0.00 3.65 -ATOM 394 C STP 14 -6.421 -7.573 -9.212 0.00 3.65 -ATOM 395 C STP 14 -6.417 -7.568 -9.212 0.00 3.64 -ATOM 396 O STP 14 -1.367 -6.997 -10.176 0.00 3.51 -ATOM 397 C STP 14 -1.239 -6.770 -10.255 0.00 3.42 -ATOM 398 C STP 14 -4.616 -11.435 -7.345 0.00 3.83 -ATOM 399 C STP 14 -4.811 -11.636 -7.371 0.00 3.80 -ATOM 400 C STP 14 -4.913 -11.381 -7.364 0.00 3.83 -ATOM 401 C STP 14 -6.933 -9.877 -8.296 0.00 4.23 -ATOM 402 C STP 14 -7.173 -9.977 -7.342 0.00 3.67 -ATOM 403 C STP 14 -9.158 -7.838 -9.913 0.00 4.26 -ATOM 404 C STP 14 -6.960 -7.202 -9.484 0.00 3.47 -ATOM 405 C STP 14 -6.846 -7.861 -9.393 0.00 3.82 -ATOM 406 C STP 14 -7.673 -8.310 -9.533 0.00 4.10 -ATOM 407 C STP 14 -6.670 -8.554 -9.417 0.00 4.18 -ATOM 408 O STP 15 21.605 9.274 6.445 0.00 3.95 -ATOM 409 O STP 15 23.052 4.027 8.218 0.00 3.68 -ATOM 410 O STP 15 20.037 10.202 7.733 0.00 4.60 -ATOM 411 O STP 15 22.942 3.882 8.664 0.00 3.49 -ATOM 412 O STP 15 22.985 4.910 9.082 0.00 3.75 -ATOM 413 O STP 15 22.778 4.706 8.980 0.00 3.57 -ATOM 414 O STP 15 22.932 4.338 8.689 0.00 3.66 -ATOM 415 O STP 15 22.819 4.391 8.749 0.00 3.58 -ATOM 416 O STP 15 22.943 3.580 7.482 0.00 3.63 -ATOM 417 O STP 15 22.800 7.841 5.222 0.00 3.89 -ATOM 418 C STP 15 23.308 3.741 7.149 0.00 3.81 -ATOM 419 O STP 15 23.140 5.515 5.119 0.00 3.59 -ATOM 420 O STP 15 22.972 4.082 6.110 0.00 3.44 -ATOM 421 O STP 15 23.254 3.825 6.901 0.00 3.72 -ATOM 422 O STP 15 23.595 4.080 7.336 0.00 3.93 -ATOM 423 O STP 15 24.143 3.706 7.296 0.00 3.56 -ATOM 424 O STP 15 23.426 3.868 7.200 0.00 3.86 -ATOM 425 C STP 16 20.079 -17.759 -0.802 0.00 3.67 -ATOM 426 O STP 16 21.058 -19.186 -2.154 0.00 3.88 -ATOM 427 O STP 16 22.470 -19.926 -1.235 0.00 4.53 -ATOM 428 O STP 16 22.448 -20.166 -0.692 0.00 4.42 -ATOM 429 C STP 16 21.929 -20.012 -0.119 0.00 4.06 -ATOM 430 O STP 16 21.994 -20.327 0.005 0.00 4.04 -ATOM 431 C STP 16 22.152 -19.454 -1.681 0.00 4.50 -ATOM 432 O STP 16 22.110 -19.403 -1.774 0.00 4.50 -ATOM 433 C STP 16 20.135 -17.782 -0.862 0.00 3.68 -ATOM 434 C STP 16 20.333 -17.868 -1.159 0.00 3.71 -ATOM 435 O STP 16 22.730 -19.052 -1.278 0.00 3.92 -ATOM 436 C STP 16 21.017 -18.682 -1.343 0.00 4.01 -ATOM 437 C STP 16 21.042 -18.693 -1.380 0.00 4.03 -ATOM 438 C STP 16 20.540 -18.564 -0.766 0.00 3.77 -ATOM 439 C STP 16 21.084 -19.267 -0.227 0.00 3.70 -ATOM 440 C STP 16 20.059 -17.765 -0.768 0.00 3.67 -ATOM 441 C STP 16 20.019 -17.679 -0.714 0.00 3.63 -ATOM 442 C STP 17 19.731 -9.845 -19.131 0.00 4.43 -ATOM 443 O STP 17 19.569 -9.317 -17.533 0.00 3.79 -ATOM 444 C STP 17 19.614 -8.814 -18.207 0.00 3.99 -ATOM 445 C STP 17 20.232 -9.555 -18.715 0.00 4.37 -ATOM 446 O STP 17 19.894 -9.360 -18.454 0.00 4.30 -ATOM 447 O STP 17 19.659 -8.864 -18.207 0.00 4.03 -ATOM 448 C STP 17 22.012 -10.240 -17.683 0.00 3.97 -ATOM 449 O STP 17 19.763 -9.200 -17.763 0.00 4.01 -ATOM 450 O STP 17 19.665 -8.895 -18.122 0.00 4.01 -ATOM 451 O STP 17 19.761 -9.178 -17.610 0.00 3.96 -ATOM 452 O STP 17 19.722 -9.037 -17.573 0.00 3.88 -ATOM 453 O STP 17 20.063 -9.001 -15.994 0.00 3.53 -ATOM 454 C STP 17 21.170 -9.679 -16.504 0.00 3.47 -ATOM 455 O STP 17 20.051 -9.115 -16.218 0.00 3.59 -ATOM 456 O STP 17 20.074 -9.041 -16.005 0.00 3.55 -ATOM 457 C STP 17 19.181 -8.215 -18.208 0.00 3.57 -ATOM 458 O STP 18 23.996 -17.991 11.091 0.00 4.35 -ATOM 459 C STP 18 24.960 -14.038 8.738 0.00 3.95 -ATOM 460 O STP 18 22.931 -16.813 10.494 0.00 3.98 -ATOM 461 O STP 18 23.730 -14.416 9.050 0.00 3.79 -ATOM 462 O STP 18 23.534 -14.640 9.195 0.00 3.74 -ATOM 463 O STP 18 23.541 -14.438 9.194 0.00 3.71 -ATOM 464 O STP 18 23.319 -13.996 9.166 0.00 3.47 -ATOM 465 O STP 18 23.506 -14.658 9.215 0.00 3.73 -ATOM 466 O STP 18 22.772 -16.806 10.680 0.00 3.95 -ATOM 467 O STP 18 23.478 -14.756 9.266 0.00 3.71 -ATOM 468 O STP 18 22.867 -16.689 10.427 0.00 3.96 -ATOM 469 O STP 18 22.668 -16.487 10.105 0.00 3.79 -ATOM 470 O STP 18 22.623 -16.471 10.089 0.00 3.76 -ATOM 471 O STP 18 22.761 -16.808 10.687 0.00 3.94 -ATOM 472 O STP 18 24.040 -13.911 7.306 0.00 3.54 -ATOM 473 C STP 18 24.558 -13.610 8.244 0.00 4.08 -ATOM 474 O STP 18 24.402 -13.618 8.240 0.00 4.06 -ATOM 475 O STP 18 23.982 -13.022 8.288 0.00 3.77 -ATOM 476 C STP 18 24.023 -12.020 8.383 0.00 3.50 -ATOM 477 O STP 18 22.709 -16.865 10.854 0.00 3.94 -ATOM 478 O STP 18 22.701 -16.860 10.841 0.00 3.93 -ATOM 479 O STP 19 25.040 9.651 -11.168 0.00 3.75 -ATOM 480 O STP 19 25.268 9.534 -10.955 0.00 3.50 -ATOM 481 O STP 19 23.290 7.625 -10.006 0.00 3.65 -ATOM 482 O STP 19 21.998 7.158 -8.997 0.00 3.42 -ATOM 483 O STP 19 21.767 7.080 -9.018 0.00 3.44 -ATOM 484 O STP 19 24.354 9.432 -11.111 0.00 3.89 -ATOM 485 O STP 19 24.924 10.086 -10.852 0.00 3.50 -ATOM 486 O STP 19 25.153 7.836 -11.282 0.00 4.23 -ATOM 487 O STP 19 24.124 8.241 -11.073 0.00 4.17 -ATOM 488 O STP 19 23.599 7.744 -10.504 0.00 3.89 -ATOM 489 O STP 19 25.034 7.815 -11.334 0.00 4.30 -ATOM 490 O STP 19 24.595 7.493 -10.910 0.00 4.00 -ATOM 491 O STP 19 24.583 8.688 -11.745 0.00 4.51 -ATOM 492 O STP 19 24.433 8.715 -11.668 0.00 4.47 -ATOM 493 O STP 19 24.019 8.832 -11.950 0.00 4.30 -ATOM 494 O STP 19 22.801 8.729 -12.139 0.00 3.77 -ATOM 495 O STP 19 22.207 7.260 -10.194 0.00 3.50 -ATOM 496 C STP 19 24.752 8.793 -13.468 0.00 4.56 -ATOM 497 O STP 19 26.139 6.551 -11.712 0.00 4.46 -ATOM 498 O STP 19 26.177 6.535 -11.779 0.00 4.47 -ATOM 499 O STP 19 26.104 6.506 -11.714 0.00 4.41 +ATOM 162 O STP 4 17.904 16.846 2.034 0.00 4.00 +ATOM 163 C STP 4 13.212 24.010 -0.223 0.00 3.56 +ATOM 164 O STP 4 13.590 24.333 -0.124 0.00 3.66 +ATOM 165 O STP 4 16.890 22.935 1.418 0.00 4.64 +ATOM 166 C STP 4 16.767 18.684 1.078 0.00 4.22 +ATOM 167 C STP 4 16.715 18.704 1.057 0.00 4.20 +ATOM 168 O STP 4 17.342 17.855 1.830 0.00 4.24 +ATOM 169 O STP 4 17.041 17.846 1.980 0.00 4.08 +ATOM 170 O STP 4 16.580 19.060 0.747 0.00 4.27 +ATOM 171 O STP 4 17.635 17.024 1.403 0.00 3.80 +ATOM 172 O STP 4 17.395 17.419 1.401 0.00 3.89 +ATOM 173 C STP 4 16.900 18.376 1.091 0.00 4.07 +ATOM 174 O STP 4 17.782 16.444 1.256 0.00 3.57 +ATOM 175 O STP 4 14.632 22.244 -1.461 0.00 3.60 +ATOM 176 O STP 4 14.379 23.675 -0.187 0.00 4.18 +ATOM 177 C STP 4 16.642 20.313 0.285 0.00 4.56 +ATOM 178 O STP 4 15.401 22.803 0.789 0.00 4.49 +ATOM 179 O STP 4 14.950 20.959 -0.498 0.00 4.03 +ATOM 180 O STP 4 16.062 19.544 -0.072 0.00 4.25 +ATOM 181 O STP 4 16.188 19.842 -0.177 0.00 4.42 +ATOM 182 C STP 4 16.044 18.633 0.739 0.00 3.73 +ATOM 183 O STP 4 15.502 19.054 -0.011 0.00 3.68 +ATOM 184 O STP 5 -3.903 9.091 -8.804 0.00 4.57 +ATOM 185 O STP 5 -3.754 8.992 -8.593 0.00 4.51 +ATOM 186 O STP 5 -2.044 6.009 -7.092 0.00 3.61 +ATOM 187 O STP 5 -2.612 5.104 -6.282 0.00 3.41 +ATOM 188 O STP 5 -2.076 5.517 -6.742 0.00 3.61 +ATOM 189 O STP 5 -1.785 5.216 -7.035 0.00 3.65 +ATOM 190 O STP 5 -3.701 8.983 -8.573 0.00 4.49 +ATOM 191 O STP 5 -3.246 8.932 -8.467 0.00 4.30 +ATOM 192 O STP 5 -1.423 9.628 -8.928 0.00 3.47 +ATOM 193 O STP 5 -2.819 9.025 -8.670 0.00 4.13 +ATOM 194 O STP 5 -1.924 8.885 -8.753 0.00 3.78 +ATOM 195 O STP 5 -1.997 4.980 -6.859 0.00 3.52 +ATOM 196 O STP 5 -1.773 5.141 -7.052 0.00 3.64 +ATOM 197 O STP 5 -1.816 5.091 -7.152 0.00 3.55 +ATOM 198 O STP 5 -1.491 5.021 -7.121 0.00 3.59 +ATOM 199 O STP 5 -1.417 4.986 -7.145 0.00 3.57 +ATOM 200 O STP 5 -1.425 4.982 -7.131 0.00 3.57 +ATOM 201 O STP 5 -2.908 8.645 -8.261 0.00 4.08 +ATOM 202 O STP 5 -1.967 6.532 -7.237 0.00 3.55 +ATOM 203 C STP 5 -2.911 8.402 -8.137 0.00 3.98 +ATOM 204 O STP 5 -1.038 7.720 -7.892 0.00 3.49 +ATOM 205 O STP 5 -1.266 8.004 -8.024 0.00 3.55 +ATOM 206 C STP 6 17.284 -3.003 -7.392 0.00 3.79 +ATOM 207 C STP 6 17.140 -3.037 -7.495 0.00 3.70 +ATOM 208 C STP 6 17.287 -2.942 -7.558 0.00 3.71 +ATOM 209 O STP 6 15.862 -3.114 -6.582 0.00 3.49 +ATOM 210 O STP 6 18.410 -1.869 -6.831 0.00 3.46 +ATOM 211 O STP 6 18.093 -1.568 -4.665 0.00 3.47 +ATOM 212 O STP 6 18.176 -2.391 -6.545 0.00 3.68 +ATOM 213 O STP 6 18.178 -1.260 -4.556 0.00 3.40 +ATOM 214 O STP 6 18.146 -1.324 -4.503 0.00 3.45 +ATOM 215 O STP 6 17.446 -3.009 -6.936 0.00 3.90 +ATOM 216 O STP 6 17.338 -2.967 -7.164 0.00 3.86 +ATOM 217 O STP 6 16.971 -3.071 -6.456 0.00 3.78 +ATOM 218 O STP 6 16.372 -3.033 -6.540 0.00 3.63 +ATOM 219 O STP 6 16.616 -2.342 -4.591 0.00 3.50 +ATOM 220 O STP 6 16.735 -2.388 -4.679 0.00 3.51 +ATOM 221 C STP 6 16.003 -2.925 -6.361 0.00 3.50 +ATOM 222 C STP 6 15.537 -2.940 -6.326 0.00 3.41 +ATOM 223 O STP 7 15.640 11.395 -7.384 0.00 3.87 +ATOM 224 O STP 7 14.547 11.507 -5.506 0.00 3.47 +ATOM 225 C STP 7 15.133 11.716 -6.441 0.00 3.54 +ATOM 226 O STP 7 14.464 10.763 -5.571 0.00 3.51 +ATOM 227 O STP 7 14.467 10.370 -5.296 0.00 3.44 +ATOM 228 O STP 7 14.848 13.223 -6.639 0.00 3.50 +ATOM 229 O STP 7 15.418 12.203 -7.050 0.00 3.68 +ATOM 230 O STP 7 15.660 11.576 -7.445 0.00 3.87 +ATOM 231 O STP 7 16.047 11.948 -7.515 0.00 3.67 +ATOM 232 O STP 7 15.521 11.388 -7.841 0.00 3.75 +ATOM 233 O STP 7 15.570 11.317 -8.748 0.00 3.41 +ATOM 234 O STP 7 15.604 11.206 -7.376 0.00 3.86 +ATOM 235 O STP 7 15.544 11.122 -7.297 0.00 3.82 +ATOM 236 O STP 7 15.979 10.444 -7.233 0.00 3.55 +ATOM 237 C STP 7 15.792 10.270 -7.031 0.00 3.50 +ATOM 238 O STP 8 3.602 29.013 1.016 0.00 3.55 +ATOM 239 C STP 8 5.556 23.790 2.238 0.00 3.66 +ATOM 240 C STP 8 4.374 24.558 2.469 0.00 3.55 +ATOM 241 C STP 8 6.248 22.839 2.662 0.00 3.65 +ATOM 242 C STP 8 6.687 23.325 2.417 0.00 3.80 +ATOM 243 O STP 8 3.605 28.995 0.988 0.00 3.53 +ATOM 244 C STP 8 6.666 23.871 2.160 0.00 3.91 +ATOM 245 C STP 8 6.778 23.571 2.298 0.00 3.87 +ATOM 246 C STP 8 6.777 25.942 2.510 0.00 3.88 +ATOM 247 O STP 8 3.851 24.675 2.332 0.00 3.51 +ATOM 248 C STP 8 3.757 24.628 2.235 0.00 3.46 +ATOM 249 O STP 8 3.932 27.786 1.618 0.00 3.45 +ATOM 250 O STP 8 4.637 26.459 2.777 0.00 3.76 +ATOM 251 C STP 8 4.889 27.180 2.881 0.00 4.07 +ATOM 252 O STP 8 3.599 29.091 1.545 0.00 3.89 +ATOM 253 C STP 8 7.492 23.806 0.509 0.00 3.43 +ATOM 254 C STP 8 7.257 23.839 1.162 0.00 3.57 +ATOM 255 C STP 8 7.637 23.976 0.562 0.00 3.48 +ATOM 256 C STP 8 6.839 23.523 2.245 0.00 3.83 +ATOM 257 C STP 8 6.757 23.101 2.378 0.00 3.69 +ATOM 258 C STP 8 6.868 27.794 3.414 0.00 4.36 +ATOM 259 C STP 8 6.830 26.126 2.605 0.00 3.89 +ATOM 260 O STP 9 -7.764 15.242 7.103 0.00 3.96 +ATOM 261 C STP 9 -5.783 13.019 6.568 0.00 4.49 +ATOM 262 O STP 9 -5.788 12.752 6.449 0.00 4.69 +ATOM 263 O STP 9 -7.309 14.474 6.726 0.00 4.12 +ATOM 264 O STP 9 -7.432 15.466 6.755 0.00 3.70 +ATOM 265 O STP 9 -7.395 15.658 6.560 0.00 3.50 +ATOM 266 C STP 9 -4.485 12.252 8.033 0.00 3.97 +ATOM 267 C STP 9 -4.567 13.020 7.587 0.00 3.99 +ATOM 268 C STP 9 -4.565 12.978 7.571 0.00 4.02 +ATOM 269 O STP 9 -4.654 11.597 3.673 0.00 3.94 +ATOM 270 O STP 9 -3.791 12.064 4.278 0.00 3.43 +ATOM 271 O STP 9 -4.242 12.235 5.610 0.00 3.94 +ATOM 272 O STP 9 -3.273 10.191 7.558 0.00 3.44 +ATOM 273 C STP 9 -4.073 12.143 8.369 0.00 3.67 +ATOM 274 C STP 9 -3.693 10.881 8.123 0.00 3.54 +ATOM 275 C STP 9 -3.402 10.565 8.181 0.00 3.46 +ATOM 276 O STP 10 16.399 30.997 -2.408 0.00 3.51 +ATOM 277 O STP 10 16.378 31.564 -2.092 0.00 3.53 +ATOM 278 O STP 10 16.438 31.064 -2.387 0.00 3.53 +ATOM 279 O STP 10 17.895 28.085 -5.613 0.00 3.60 +ATOM 280 O STP 10 18.864 28.710 -3.265 0.00 4.57 +ATOM 281 O STP 10 17.852 28.163 -5.642 0.00 3.57 +ATOM 282 O STP 10 17.748 28.256 -3.638 0.00 3.99 +ATOM 283 O STP 10 18.340 28.694 -3.618 0.00 4.44 +ATOM 284 O STP 10 17.987 28.173 -5.180 0.00 3.72 +ATOM 285 O STP 10 18.227 28.380 -4.224 0.00 4.14 +ATOM 286 O STP 10 18.119 28.193 -4.507 0.00 3.99 +ATOM 287 O STP 10 16.692 30.260 -3.367 0.00 3.43 +ATOM 288 O STP 10 17.772 29.567 -4.909 0.00 3.47 +ATOM 289 C STP 10 17.710 27.065 -6.133 0.00 3.50 +ATOM 290 O STP 10 17.725 26.987 -6.025 0.00 3.51 +ATOM 291 O STP 10 17.545 26.715 -6.183 0.00 3.43 +ATOM 292 O STP 11 -1.389 -15.808 4.608 0.00 3.81 +ATOM 293 O STP 11 -2.806 -16.644 5.884 0.00 3.82 +ATOM 294 O STP 11 -1.682 -16.022 4.590 0.00 3.66 +ATOM 295 O STP 11 -1.648 -15.823 4.692 0.00 3.85 +ATOM 296 C STP 11 -5.623 -13.895 2.816 0.00 3.42 +ATOM 297 C STP 11 -7.247 -14.004 3.331 0.00 3.65 +ATOM 298 C STP 11 -8.747 -13.072 4.181 0.00 3.82 +ATOM 299 C STP 11 -3.506 -14.247 3.643 0.00 3.79 +ATOM 300 O STP 11 -3.650 -14.469 3.805 0.00 3.84 +ATOM 301 O STP 11 -5.817 -14.938 3.693 0.00 3.87 +ATOM 302 C STP 11 -2.262 -14.253 4.649 0.00 4.35 +ATOM 303 O STP 11 -10.162 -12.809 7.673 0.00 4.49 +ATOM 304 O STP 11 -8.823 -12.829 5.969 0.00 3.78 +ATOM 305 C STP 11 -8.681 -12.900 4.221 0.00 3.68 +ATOM 306 O STP 11 -1.409 -15.542 5.914 0.00 4.33 +ATOM 307 O STP 11 -1.417 -15.715 4.699 0.00 3.91 +ATOM 308 O STP 11 -1.682 -15.399 5.074 0.00 4.31 +ATOM 309 C STP 11 -1.560 -13.587 5.226 0.00 4.51 +ATOM 310 C STP 11 -1.567 -13.472 5.345 0.00 4.45 +ATOM 311 O STP 11 -1.180 -15.075 6.105 0.00 4.34 +ATOM 312 O STP 11 -1.076 -15.289 7.116 0.00 4.14 +ATOM 313 O STP 11 -1.505 -13.532 5.394 0.00 4.46 +ATOM 314 O STP 11 -0.289 -13.357 5.212 0.00 3.55 +ATOM 315 C STP 11 -0.289 -13.067 3.400 0.00 3.46 +ATOM 316 O STP 11 -1.253 -14.770 5.826 0.00 4.37 +ATOM 317 C STP 11 -1.525 -13.665 5.202 0.00 4.54 +ATOM 318 O STP 11 -1.488 -13.667 5.270 0.00 4.52 +ATOM 319 C STP 11 -1.739 -14.231 4.832 0.00 4.53 +ATOM 320 C STP 11 -1.647 -14.742 4.977 0.00 4.44 +ATOM 321 C STP 11 -1.682 -14.732 5.030 0.00 4.49 +ATOM 322 C STP 11 -1.616 -13.199 5.185 0.00 4.27 +ATOM 323 C STP 11 -1.612 -13.209 5.227 0.00 4.28 +ATOM 324 C STP 11 -1.726 -13.041 5.798 0.00 4.17 +ATOM 325 O STP 12 10.769 4.600 17.144 0.00 4.66 +ATOM 326 O STP 12 8.918 7.040 15.105 0.00 3.53 +ATOM 327 O STP 12 8.811 6.910 15.467 0.00 3.75 +ATOM 328 O STP 12 8.654 7.049 15.351 0.00 3.57 +ATOM 329 O STP 12 7.009 4.684 15.839 0.00 4.13 +ATOM 330 O STP 12 10.267 4.709 16.884 0.00 4.61 +ATOM 331 O STP 12 9.090 4.045 16.233 0.00 4.02 +ATOM 332 O STP 12 8.866 5.705 16.024 0.00 4.41 +ATOM 333 O STP 12 8.485 4.984 16.506 0.00 4.67 +ATOM 334 O STP 12 7.933 4.703 15.769 0.00 4.23 +ATOM 335 O STP 12 8.124 4.913 16.122 0.00 4.48 +ATOM 336 O STP 12 5.406 4.327 17.670 0.00 4.50 +ATOM 337 O STP 12 6.841 4.575 15.663 0.00 4.04 +ATOM 338 C STP 12 6.255 4.603 14.860 0.00 3.42 +ATOM 339 C STP 12 5.811 4.553 15.542 0.00 3.60 +ATOM 340 O STP 12 6.320 4.537 16.081 0.00 4.07 +ATOM 341 O STP 12 5.988 4.465 16.323 0.00 4.09 +ATOM 342 O STP 12 6.008 4.524 16.167 0.00 4.03 +ATOM 343 O STP 12 7.257 4.342 15.204 0.00 3.86 +ATOM 344 O STP 12 4.688 3.338 16.867 0.00 3.82 +ATOM 345 O STP 12 4.288 3.032 16.894 0.00 3.79 +ATOM 346 O STP 12 2.992 2.180 16.473 0.00 3.71 +ATOM 347 O STP 12 2.016 2.191 16.513 0.00 3.71 +ATOM 348 O STP 12 2.230 2.170 17.329 0.00 4.23 +ATOM 349 O STP 12 2.219 2.587 18.277 0.00 4.70 +ATOM 350 O STP 13 2.506 -11.531 -14.753 0.00 3.67 +ATOM 351 O STP 13 3.068 -10.223 -15.746 0.00 4.35 +ATOM 352 O STP 13 2.399 -9.985 -15.545 0.00 4.02 +ATOM 353 O STP 13 2.404 -9.971 -15.570 0.00 4.02 +ATOM 354 C STP 13 5.125 -10.220 -14.880 0.00 4.59 +ATOM 355 O STP 13 6.885 -10.576 -13.808 0.00 4.29 +ATOM 356 C STP 13 5.976 -10.559 -14.490 0.00 4.50 +ATOM 357 O STP 13 6.965 -10.686 -13.636 0.00 4.15 +ATOM 358 C STP 13 6.745 -10.296 -13.292 0.00 4.06 +ATOM 359 C STP 13 6.779 -10.238 -13.247 0.00 4.00 +ATOM 360 O STP 13 6.903 -10.566 -13.771 0.00 4.28 +ATOM 361 O STP 13 7.436 -10.329 -13.922 0.00 4.04 +ATOM 362 C STP 13 5.178 -9.990 -14.394 0.00 4.28 +ATOM 363 C STP 13 6.257 -9.980 -12.969 0.00 3.90 +ATOM 364 C STP 13 5.645 -10.172 -13.886 0.00 4.19 +ATOM 365 C STP 13 5.308 -10.126 -14.302 0.00 4.32 +ATOM 366 C STP 13 6.375 -9.340 -12.443 0.00 3.44 +ATOM 367 C STP 13 8.583 -7.677 -16.792 0.00 3.57 +ATOM 368 O STP 13 9.881 -9.702 -14.137 0.00 3.47 +ATOM 369 C STP 13 8.914 -9.764 -16.244 0.00 4.57 +ATOM 370 C STP 13 9.059 -9.645 -15.171 0.00 4.05 +ATOM 371 O STP 13 12.065 -10.289 -14.422 0.00 3.41 +ATOM 372 O STP 13 5.610 -9.461 -16.514 0.00 4.49 +ATOM 373 O STP 13 5.607 -9.484 -16.523 0.00 4.51 +ATOM 374 O STP 13 4.200 -8.861 -15.470 0.00 3.55 +ATOM 375 O STP 14 20.762 -15.016 15.628 0.00 4.47 +ATOM 376 O STP 14 20.093 -13.782 15.160 0.00 3.81 +ATOM 377 O STP 14 21.482 -16.110 15.016 0.00 4.50 +ATOM 378 O STP 14 21.091 -14.702 15.246 0.00 4.03 +ATOM 379 C STP 14 18.817 -14.364 15.540 0.00 4.62 +ATOM 380 C STP 14 15.023 -10.073 17.441 0.00 4.26 +ATOM 381 C STP 14 15.741 -10.998 17.957 0.00 4.63 +ATOM 382 O STP 14 20.585 -16.489 14.223 0.00 4.09 +ATOM 383 O STP 14 19.415 -15.607 15.364 0.00 4.66 +ATOM 384 C STP 14 15.015 -10.071 17.451 0.00 4.26 +ATOM 385 C STP 14 14.777 -10.089 16.406 0.00 3.47 +ATOM 386 C STP 14 14.855 -10.051 17.251 0.00 4.06 +ATOM 387 O STP 14 13.277 -9.665 17.514 0.00 3.56 +ATOM 388 C STP 14 14.805 -10.108 17.922 0.00 4.49 +ATOM 389 O STP 14 18.495 -14.244 14.923 0.00 4.22 +ATOM 390 O STP 14 18.480 -14.689 14.307 0.00 3.84 +ATOM 391 C STP 14 18.270 -13.858 15.512 0.00 4.47 +ATOM 392 C STP 14 15.741 -10.998 17.957 0.00 4.63 +ATOM 393 C STP 14 15.742 -10.997 17.953 0.00 4.62 +ATOM 394 C STP 14 15.760 -10.982 17.951 0.00 4.60 +ATOM 395 C STP 14 16.138 -10.636 17.830 0.00 4.10 +ATOM 396 C STP 14 16.014 -10.748 17.869 0.00 4.26 +ATOM 397 O STP 14 17.979 -13.868 13.441 0.00 3.43 +ATOM 398 O STP 14 18.105 -13.657 15.491 0.00 4.41 +ATOM 399 O STP 14 17.165 -13.262 16.453 0.00 4.67 +ATOM 400 O STP 14 15.637 -10.294 15.930 0.00 3.65 +ATOM 401 C STP 14 16.936 -12.523 16.560 0.00 4.44 +ATOM 402 C STP 14 17.083 -12.356 16.365 0.00 4.23 +ATOM 403 C STP 14 16.850 -12.331 16.545 0.00 4.35 +ATOM 404 C STP 15 -3.012 -8.100 -8.760 0.00 3.99 +ATOM 405 C STP 15 -3.458 -8.552 -8.865 0.00 4.13 +ATOM 406 C STP 15 -2.959 -8.581 -10.924 0.00 3.60 +ATOM 407 C STP 15 -3.348 -12.034 -7.768 0.00 3.58 +ATOM 408 C STP 15 -4.265 -11.238 -7.349 0.00 3.85 +ATOM 409 C STP 15 -3.688 -6.964 -9.269 0.00 3.51 +ATOM 410 C STP 15 -2.701 -7.221 -10.008 0.00 3.68 +ATOM 411 C STP 15 -5.618 -8.473 -9.251 0.00 4.02 +ATOM 412 C STP 15 -3.297 -7.983 -9.300 0.00 4.15 +ATOM 413 C STP 15 -3.480 -8.204 -9.300 0.00 4.19 +ATOM 414 C STP 15 -2.711 -7.550 -9.906 0.00 3.88 +ATOM 415 C STP 15 -3.130 -8.353 -10.547 0.00 3.78 +ATOM 416 C STP 15 -6.416 -7.590 -9.212 0.00 3.65 +ATOM 417 C STP 15 -6.562 -8.616 -9.387 0.00 4.21 +ATOM 418 C STP 15 -3.584 -8.558 -11.489 0.00 3.41 +ATOM 419 C STP 15 -2.190 -7.904 -8.566 0.00 3.57 +ATOM 420 C STP 15 -2.781 -7.847 -8.009 0.00 3.57 +ATOM 421 C STP 15 -4.480 -10.505 -7.436 0.00 3.94 +ATOM 422 C STP 15 -4.026 -9.106 -8.251 0.00 4.00 +ATOM 423 C STP 15 -4.477 -9.071 -8.355 0.00 3.93 +ATOM 424 C STP 15 -6.605 -8.625 -9.403 0.00 4.22 +ATOM 425 C STP 15 -7.298 -9.850 -11.196 0.00 3.43 +ATOM 426 C STP 15 -6.455 -7.572 -9.223 0.00 3.65 +ATOM 427 C STP 15 -6.421 -7.573 -9.212 0.00 3.65 +ATOM 428 C STP 15 -6.417 -7.568 -9.212 0.00 3.64 +ATOM 429 O STP 15 -1.367 -6.997 -10.176 0.00 3.51 +ATOM 430 C STP 15 -1.239 -6.770 -10.255 0.00 3.42 +ATOM 431 C STP 15 -4.616 -11.435 -7.345 0.00 3.83 +ATOM 432 C STP 15 -4.811 -11.636 -7.371 0.00 3.80 +ATOM 433 C STP 15 -4.913 -11.381 -7.364 0.00 3.83 +ATOM 434 C STP 15 -6.933 -9.877 -8.296 0.00 4.23 +ATOM 435 C STP 15 -6.950 -9.879 -8.185 0.00 4.17 +ATOM 436 C STP 15 -7.173 -9.977 -7.342 0.00 3.67 +ATOM 437 C STP 15 -9.158 -7.838 -9.913 0.00 4.26 +ATOM 438 C STP 15 -6.960 -7.202 -9.484 0.00 3.47 +ATOM 439 C STP 15 -6.846 -7.861 -9.393 0.00 3.82 +ATOM 440 C STP 15 -7.673 -8.310 -9.533 0.00 4.10 +ATOM 441 C STP 15 -6.670 -8.554 -9.417 0.00 4.18 +ATOM 442 O STP 16 21.605 9.274 6.445 0.00 3.95 +ATOM 443 O STP 16 23.052 4.027 8.218 0.00 3.68 +ATOM 444 O STP 16 20.037 10.202 7.733 0.00 4.60 +ATOM 445 O STP 16 22.942 3.882 8.664 0.00 3.49 +ATOM 446 O STP 16 22.985 4.910 9.082 0.00 3.75 +ATOM 447 O STP 16 22.778 4.706 8.980 0.00 3.57 +ATOM 448 O STP 16 22.932 4.338 8.689 0.00 3.66 +ATOM 449 O STP 16 22.819 4.391 8.749 0.00 3.58 +ATOM 450 O STP 16 22.943 3.580 7.482 0.00 3.63 +ATOM 451 O STP 16 22.800 7.841 5.222 0.00 3.89 +ATOM 452 C STP 16 23.308 3.741 7.149 0.00 3.81 +ATOM 453 O STP 16 23.140 5.515 5.119 0.00 3.59 +ATOM 454 O STP 16 22.972 4.082 6.110 0.00 3.44 +ATOM 455 O STP 16 23.254 3.825 6.901 0.00 3.72 +ATOM 456 O STP 16 23.595 4.080 7.336 0.00 3.93 +ATOM 457 O STP 16 24.143 3.706 7.296 0.00 3.56 +ATOM 458 O STP 16 23.426 3.868 7.200 0.00 3.86 +ATOM 459 C STP 17 20.079 -17.759 -0.802 0.00 3.67 +ATOM 460 O STP 17 21.058 -19.186 -2.154 0.00 3.88 +ATOM 461 O STP 17 22.470 -19.926 -1.235 0.00 4.53 +ATOM 462 O STP 17 22.448 -20.166 -0.692 0.00 4.42 +ATOM 463 C STP 17 21.929 -20.012 -0.119 0.00 4.06 +ATOM 464 O STP 17 21.994 -20.327 0.005 0.00 4.04 +ATOM 465 C STP 17 22.152 -19.454 -1.681 0.00 4.50 +ATOM 466 O STP 17 22.110 -19.403 -1.774 0.00 4.50 +ATOM 467 C STP 17 20.135 -17.782 -0.862 0.00 3.68 +ATOM 468 C STP 17 20.333 -17.868 -1.159 0.00 3.71 +ATOM 469 O STP 17 22.730 -19.052 -1.278 0.00 3.92 +ATOM 470 C STP 17 21.017 -18.682 -1.343 0.00 4.01 +ATOM 471 C STP 17 21.042 -18.693 -1.380 0.00 4.03 +ATOM 472 C STP 17 20.540 -18.564 -0.766 0.00 3.77 +ATOM 473 C STP 17 21.084 -19.267 -0.227 0.00 3.70 +ATOM 474 C STP 17 20.059 -17.765 -0.768 0.00 3.67 +ATOM 475 C STP 17 20.019 -17.679 -0.714 0.00 3.63 +ATOM 476 C STP 18 19.731 -9.845 -19.131 0.00 4.43 +ATOM 477 O STP 18 19.569 -9.317 -17.533 0.00 3.79 +ATOM 478 C STP 18 19.614 -8.814 -18.207 0.00 3.99 +ATOM 479 C STP 18 20.232 -9.555 -18.715 0.00 4.37 +ATOM 480 O STP 18 19.894 -9.360 -18.454 0.00 4.30 +ATOM 481 O STP 18 19.659 -8.864 -18.207 0.00 4.03 +ATOM 482 C STP 18 22.012 -10.240 -17.683 0.00 3.97 +ATOM 483 O STP 18 19.763 -9.200 -17.763 0.00 4.01 +ATOM 484 O STP 18 19.665 -8.895 -18.122 0.00 4.01 +ATOM 485 O STP 18 19.761 -9.178 -17.610 0.00 3.96 +ATOM 486 O STP 18 19.722 -9.037 -17.573 0.00 3.88 +ATOM 487 O STP 18 20.063 -9.001 -15.994 0.00 3.53 +ATOM 488 C STP 18 21.170 -9.679 -16.504 0.00 3.47 +ATOM 489 O STP 18 20.051 -9.115 -16.218 0.00 3.59 +ATOM 490 O STP 18 20.074 -9.041 -16.005 0.00 3.55 +ATOM 491 C STP 18 19.181 -8.215 -18.208 0.00 3.57 +ATOM 492 O STP 19 23.996 -17.991 11.091 0.00 4.35 +ATOM 493 C STP 19 24.960 -14.038 8.738 0.00 3.95 +ATOM 494 O STP 19 22.931 -16.813 10.494 0.00 3.98 +ATOM 495 O STP 19 23.730 -14.416 9.050 0.00 3.79 +ATOM 496 O STP 19 23.534 -14.640 9.195 0.00 3.74 +ATOM 497 O STP 19 23.541 -14.438 9.194 0.00 3.71 +ATOM 498 O STP 19 23.319 -13.996 9.166 0.00 3.47 +ATOM 499 O STP 19 23.506 -14.658 9.215 0.00 3.73 +ATOM 500 O STP 19 22.772 -16.806 10.680 0.00 3.95 +ATOM 501 O STP 19 23.478 -14.756 9.266 0.00 3.71 +ATOM 502 O STP 19 22.867 -16.689 10.427 0.00 3.96 +ATOM 503 O STP 19 22.668 -16.487 10.105 0.00 3.79 +ATOM 504 O STP 19 22.623 -16.471 10.089 0.00 3.76 +ATOM 505 O STP 19 22.761 -16.808 10.687 0.00 3.94 +ATOM 506 O STP 19 24.040 -13.911 7.306 0.00 3.54 +ATOM 507 C STP 19 24.558 -13.610 8.244 0.00 4.08 +ATOM 508 O STP 19 24.402 -13.618 8.240 0.00 4.06 +ATOM 509 O STP 19 23.982 -13.022 8.288 0.00 3.77 +ATOM 510 C STP 19 24.023 -12.020 8.383 0.00 3.50 +ATOM 511 O STP 19 22.709 -16.865 10.854 0.00 3.94 +ATOM 512 O STP 19 22.701 -16.860 10.841 0.00 3.93 +ATOM 513 O STP 20 25.040 9.651 -11.168 0.00 3.75 +ATOM 514 O STP 20 25.268 9.534 -10.955 0.00 3.50 +ATOM 515 O STP 20 23.290 7.625 -10.006 0.00 3.65 +ATOM 516 O STP 20 21.998 7.158 -8.997 0.00 3.42 +ATOM 517 O STP 20 21.767 7.080 -9.018 0.00 3.44 +ATOM 518 O STP 20 24.354 9.432 -11.111 0.00 3.89 +ATOM 519 O STP 20 24.924 10.086 -10.852 0.00 3.50 +ATOM 520 O STP 20 25.153 7.836 -11.282 0.00 4.23 +ATOM 521 O STP 20 24.124 8.241 -11.073 0.00 4.17 +ATOM 522 O STP 20 23.599 7.744 -10.504 0.00 3.89 +ATOM 523 O STP 20 25.034 7.815 -11.334 0.00 4.30 +ATOM 524 O STP 20 24.595 7.493 -10.910 0.00 4.00 +ATOM 525 O STP 20 24.583 8.688 -11.745 0.00 4.51 +ATOM 526 O STP 20 24.433 8.715 -11.668 0.00 4.47 +ATOM 527 O STP 20 24.019 8.832 -11.950 0.00 4.30 +ATOM 528 O STP 20 22.801 8.729 -12.139 0.00 3.77 +ATOM 529 O STP 20 22.207 7.260 -10.194 0.00 3.50 +ATOM 530 C STP 20 24.752 8.793 -13.468 0.00 4.56 +ATOM 531 O STP 20 26.139 6.551 -11.712 0.00 4.46 +ATOM 532 O STP 20 26.177 6.535 -11.779 0.00 4.47 +ATOM 533 O STP 20 26.104 6.506 -11.714 0.00 4.41 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket10_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket10_atm.pdb index ef37f32..3b0b490 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket10_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket10_atm.pdb @@ -3,50 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 10: -HEADER 0 - Pocket Score : 0.0281 -HEADER 1 - Drug Score : 0.0043 -HEADER 2 - Number of alpha spheres : 33 -HEADER 3 - Mean alpha-sphere radius : 4.0876 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5931 -HEADER 5 - Mean B-factor of pocket residues : 0.3702 -HEADER 6 - Hydrophobicity Score : 15.7273 +HEADER 0 - Pocket Score : 0.0334 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of alpha spheres : 16 +HEADER 3 - Mean alpha-sphere radius : 3.7458 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051 +HEADER 5 - Mean B-factor of pocket residues : 0.4085 +HEADER 6 - Hydrophobicity Score : -5.1429 HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.1818 -HEADER 9 - Pocket volume (Monte Carlo) : 414.3080 -HEADER 10 - Pocket volume (convex hull) : 57.7753 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 14.7500 -HEADER 13 - Number of apolar alpha sphere : 16 -HEADER 14 - Proportion of apolar alpha sphere : 0.4848 -ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0 -ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0 -ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0 -ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.43 5.36 O 0 -ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0 -ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.28 8.57 O 0 -ATOM 2345 CB THR E 299 -2.145 -19.955 4.092 0.00 0.00 C 0 -ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0 -ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0 -ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0 -ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0 -ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0 -ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0 -ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0 -ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0 -ATOM 2450 CB GLU E 311 -6.278 -11.111 9.158 0.00 0.00 C 0 -ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0 -ATOM 2451 CG GLU E 311 -5.748 -12.068 8.049 0.00 0.00 C 0 -ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0 -ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0 -ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0 -ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0 -ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0 -ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0 -ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0 -ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0 -ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0 -ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0 -ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0 -ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0 +HEADER 8 - Amino Acid based volume Score : 4.0000 +HEADER 9 - Pocket volume (Monte Carlo) : 184.3875 +HEADER 10 - Pocket volume (convex hull) : 4.4609 +HEADER 11 - Charge Score : 1 +HEADER 12 - Local hydrophobic density Score : 0.0000 +HEADER 13 - Number of apolar alpha sphere : 1 +HEADER 14 - Proportion of apolar alpha sphere : 0.0625 +ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0 +HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0 +ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0 +ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0 +ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.25 9.64 O 0 +HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0 +ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0 +ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0 +ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0 +ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0 +ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0 +ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0 +HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0 +ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0 +ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket10_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket10_vert.pqr index 302603f..775a8ba 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket10_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket10_vert.pqr @@ -4,52 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 10: -HEADER 0 - Pocket Score : 0.0281 -HEADER 1 - Drug Score : 0.0043 -HEADER 2 - Number of V. Vertices : 33 -HEADER 3 - Mean alpha-sphere radius : 4.0876 -HEADER 4 - Mean alpha-sphere SA : 0.5931 -HEADER 5 - Mean B-factor : 0.3702 -HEADER 6 - Hydrophobicity Score : 15.7273 +HEADER 0 - Pocket Score : 0.0334 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of V. Vertices : 16 +HEADER 3 - Mean alpha-sphere radius : 3.7458 +HEADER 4 - Mean alpha-sphere SA : 0.5051 +HEADER 5 - Mean B-factor : 0.4085 +HEADER 6 - Hydrophobicity Score : -5.1429 HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.1818 -HEADER 9 - Real volume (approximation) : 414.3080 -HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 14.7500 -HEADER 12 - Number of apolar alpha sphere : 16 -HEADER 13 - Proportion of apolar alpha sphere : 0.4848 -ATOM 1 O STP 10 -1.389 -15.808 4.608 0.00 3.81 -ATOM 2 O STP 10 -2.806 -16.644 5.884 0.00 3.82 -ATOM 3 O STP 10 -1.682 -16.022 4.590 0.00 3.66 -ATOM 4 O STP 10 -1.648 -15.823 4.692 0.00 3.85 -ATOM 5 C STP 10 -5.623 -13.895 2.816 0.00 3.42 -ATOM 6 C STP 10 -7.247 -14.004 3.331 0.00 3.65 -ATOM 7 C STP 10 -8.747 -13.072 4.181 0.00 3.82 -ATOM 8 C STP 10 -3.506 -14.247 3.643 0.00 3.79 -ATOM 9 O STP 10 -3.650 -14.469 3.805 0.00 3.84 -ATOM 10 O STP 10 -5.817 -14.938 3.693 0.00 3.87 -ATOM 11 C STP 10 -2.262 -14.253 4.649 0.00 4.35 -ATOM 12 O STP 10 -10.162 -12.809 7.673 0.00 4.49 -ATOM 13 O STP 10 -8.823 -12.829 5.969 0.00 3.78 -ATOM 14 C STP 10 -8.681 -12.900 4.221 0.00 3.68 -ATOM 15 O STP 10 -1.409 -15.542 5.914 0.00 4.33 -ATOM 16 O STP 10 -1.417 -15.715 4.699 0.00 3.91 -ATOM 17 O STP 10 -1.682 -15.399 5.074 0.00 4.31 -ATOM 18 C STP 10 -1.560 -13.587 5.226 0.00 4.51 -ATOM 19 C STP 10 -1.567 -13.472 5.345 0.00 4.45 -ATOM 20 O STP 10 -1.180 -15.075 6.105 0.00 4.34 -ATOM 21 O STP 10 -1.076 -15.289 7.116 0.00 4.14 -ATOM 22 O STP 10 -1.505 -13.532 5.394 0.00 4.46 -ATOM 23 O STP 10 -0.289 -13.357 5.212 0.00 3.55 -ATOM 24 C STP 10 -0.289 -13.067 3.400 0.00 3.46 -ATOM 25 O STP 10 -1.253 -14.770 5.826 0.00 4.37 -ATOM 26 C STP 10 -1.525 -13.665 5.202 0.00 4.54 -ATOM 27 O STP 10 -1.488 -13.667 5.270 0.00 4.52 -ATOM 28 C STP 10 -1.739 -14.231 4.832 0.00 4.53 -ATOM 29 C STP 10 -1.647 -14.742 4.977 0.00 4.44 -ATOM 30 C STP 10 -1.682 -14.732 5.030 0.00 4.49 -ATOM 31 C STP 10 -1.616 -13.199 5.185 0.00 4.27 -ATOM 32 C STP 10 -1.612 -13.209 5.227 0.00 4.28 -ATOM 33 C STP 10 -1.726 -13.041 5.798 0.00 4.17 +HEADER 8 - Volume Score : 4.0000 +HEADER 9 - Real volume (approximation) : 184.3875 +HEADER 10 - Charge Score : 1 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0625 +ATOM 1 O STP 10 16.399 30.997 -2.408 0.00 3.51 +ATOM 2 O STP 10 16.378 31.564 -2.092 0.00 3.53 +ATOM 3 O STP 10 16.438 31.064 -2.387 0.00 3.53 +ATOM 4 O STP 10 17.895 28.085 -5.613 0.00 3.60 +ATOM 5 O STP 10 18.864 28.710 -3.265 0.00 4.57 +ATOM 6 O STP 10 17.852 28.163 -5.642 0.00 3.57 +ATOM 7 O STP 10 17.748 28.256 -3.638 0.00 3.99 +ATOM 8 O STP 10 18.340 28.694 -3.618 0.00 4.44 +ATOM 9 O STP 10 17.987 28.173 -5.180 0.00 3.72 +ATOM 10 O STP 10 18.227 28.380 -4.224 0.00 4.14 +ATOM 11 O STP 10 18.119 28.193 -4.507 0.00 3.99 +ATOM 12 O STP 10 16.692 30.260 -3.367 0.00 3.43 +ATOM 13 O STP 10 17.772 29.567 -4.909 0.00 3.47 +ATOM 14 C STP 10 17.710 27.065 -6.133 0.00 3.50 +ATOM 15 O STP 10 17.725 26.987 -6.025 0.00 3.51 +ATOM 16 O STP 10 17.545 26.715 -6.183 0.00 3.43 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket11_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket11_atm.pdb index de2c3b7..9239d5d 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket11_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket11_atm.pdb @@ -3,42 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 11: -HEADER 0 - Pocket Score : 0.0233 -HEADER 1 - Drug Score : 0.0000 -HEADER 2 - Number of alpha spheres : 25 -HEADER 3 - Mean alpha-sphere radius : 4.0661 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694 -HEADER 5 - Mean B-factor of pocket residues : 0.2427 -HEADER 6 - Hydrophobicity Score : 3.2000 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Amino Acid based volume Score : 4.2000 -HEADER 9 - Pocket volume (Monte Carlo) : 409.5482 -HEADER 10 - Pocket volume (convex hull) : 21.6391 -HEADER 11 - Charge Score : 2 -HEADER 12 - Local hydrophobic density Score : 1.0000 -HEADER 13 - Number of apolar alpha sphere : 2 -HEADER 14 - Proportion of apolar alpha sphere : 0.0800 -ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0 -ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0 -ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0 -ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0 -ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0 -ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0 -ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0 -ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0 -ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0 -ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0 -ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0 -ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0 -ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0 -ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0 -ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0 -ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0 -ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0 -ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0 -ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0 -ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0 -ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0 -ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0 +HEADER 0 - Pocket Score : 0.0281 +HEADER 1 - Drug Score : 0.0043 +HEADER 2 - Number of alpha spheres : 33 +HEADER 3 - Mean alpha-sphere radius : 4.0876 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5931 +HEADER 5 - Mean B-factor of pocket residues : 0.3702 +HEADER 6 - Hydrophobicity Score : 15.7273 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Amino Acid based volume Score : 4.1818 +HEADER 9 - Pocket volume (Monte Carlo) : 425.6106 +HEADER 10 - Pocket volume (convex hull) : 57.7753 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 14.7500 +HEADER 13 - Number of apolar alpha sphere : 16 +HEADER 14 - Proportion of apolar alpha sphere : 0.4848 +ATOM 2349 CA THR E 300 -2.136 -16.523 0.940 0.00 0.00 C 0 +ATOM 2348 N THR E 300 -1.897 -17.858 1.436 0.00 0.00 N 0 +ATOM 2353 OG1 THR E 300 0.238 -16.029 1.169 0.00 0.00 O 0 +ATOM 2346 OG1 THR E 299 -0.824 -19.572 4.432 0.43 5.36 O 0 +ATOM 2344 O THR E 299 -3.875 -18.070 2.502 0.36 6.43 O 0 +ATOM 2454 OE2 GLU E 311 -5.008 -14.364 8.021 0.28 8.57 O 0 +ATOM 2345 CB THR E 299 -2.145 -19.955 4.092 0.00 0.00 C 0 +ATOM 2343 C THR E 299 -2.779 -18.525 2.162 0.00 0.00 C 0 +ATOM 2444 CG1 VAL E 310 -5.465 -11.342 5.087 0.00 0.00 C 0 +ATOM 2359 CB ASP E 301 -6.814 -15.392 -0.021 0.00 0.00 C 0 +ATOM 2445 CG2 VAL E 310 -6.233 -10.529 2.840 0.00 0.00 C 0 +ATOM 2355 N ASP E 301 -4.279 -15.664 0.214 0.00 0.00 N 0 +ATOM 2389 CB ALA E 304 -8.532 -12.091 0.496 0.00 0.00 C 0 +ATOM 2433 O LYS E 309 -10.006 -9.496 4.644 0.00 0.00 O 0 +ATOM 2397 CD1 ILE E 305 -2.545 -11.291 1.475 0.00 0.00 C 0 +ATOM 2450 CB GLU E 311 -6.278 -11.111 9.158 0.00 0.00 C 0 +ATOM 2446 N GLU E 311 -6.776 -9.898 7.187 0.00 0.00 N 0 +ATOM 2451 CG GLU E 311 -5.748 -12.068 8.049 0.00 0.00 C 0 +ATOM 2440 CA VAL E 310 -7.234 -9.583 4.872 0.00 0.00 C 0 +ATOM 1067 CD ARG E 144 2.373 -16.320 3.946 0.00 0.00 C 0 +ATOM 1070 NH1 ARG E 144 2.427 -17.435 6.611 0.00 0.00 N 0 +ATOM 1073 CA PHE E 145 1.537 -10.378 4.578 0.00 0.00 C 0 +ATOM 1076 CB PHE E 145 0.971 -9.866 5.938 0.00 0.00 C 0 +ATOM 1042 O PRO E 141 2.365 -13.029 7.548 0.65 2.14 O 0 +ATOM 1043 CB PRO E 141 2.135 -15.510 9.719 0.00 0.00 C 0 +ATOM 1066 CG ARG E 144 2.651 -14.825 3.866 0.00 0.00 C 0 +ATOM 1072 N PHE E 145 2.605 -11.335 4.829 0.00 0.00 N 0 +ATOM 1064 O ARG E 144 2.912 -11.965 2.698 0.00 0.00 O 0 +ATOM 1078 CD1 PHE E 145 -1.292 -8.937 5.214 0.00 0.00 C 0 +ATOM 2452 CD GLU E 311 -4.896 -13.238 8.497 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket11_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket11_vert.pqr index 1119d96..c2cec82 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket11_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket11_vert.pqr @@ -4,44 +4,52 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 11: -HEADER 0 - Pocket Score : 0.0233 -HEADER 1 - Drug Score : 0.0000 -HEADER 2 - Number of V. Vertices : 25 -HEADER 3 - Mean alpha-sphere radius : 4.0661 -HEADER 4 - Mean alpha-sphere SA : 0.5694 -HEADER 5 - Mean B-factor : 0.2427 -HEADER 6 - Hydrophobicity Score : 3.2000 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 409.5482 -HEADER 10 - Charge Score : 2 -HEADER 11 - Local hydrophobic density Score : 1.0000 -HEADER 12 - Number of apolar alpha sphere : 2 -HEADER 13 - Proportion of apolar alpha sphere : 0.0800 -ATOM 1 O STP 11 10.769 4.600 17.144 0.00 4.66 -ATOM 2 O STP 11 8.918 7.040 15.105 0.00 3.53 -ATOM 3 O STP 11 8.811 6.910 15.467 0.00 3.75 -ATOM 4 O STP 11 8.654 7.049 15.351 0.00 3.57 -ATOM 5 O STP 11 7.009 4.684 15.839 0.00 4.13 -ATOM 6 O STP 11 10.267 4.709 16.884 0.00 4.61 -ATOM 7 O STP 11 9.090 4.045 16.233 0.00 4.02 -ATOM 8 O STP 11 8.866 5.705 16.024 0.00 4.41 -ATOM 9 O STP 11 8.485 4.984 16.506 0.00 4.67 -ATOM 10 O STP 11 7.933 4.703 15.769 0.00 4.23 -ATOM 11 O STP 11 8.124 4.913 16.122 0.00 4.48 -ATOM 12 O STP 11 5.406 4.327 17.670 0.00 4.50 -ATOM 13 O STP 11 6.841 4.575 15.663 0.00 4.04 -ATOM 14 C STP 11 6.255 4.603 14.860 0.00 3.42 -ATOM 15 C STP 11 5.811 4.553 15.542 0.00 3.60 -ATOM 16 O STP 11 6.320 4.537 16.081 0.00 4.07 -ATOM 17 O STP 11 5.988 4.465 16.323 0.00 4.09 -ATOM 18 O STP 11 6.008 4.524 16.167 0.00 4.03 -ATOM 19 O STP 11 7.257 4.342 15.204 0.00 3.86 -ATOM 20 O STP 11 4.688 3.338 16.867 0.00 3.82 -ATOM 21 O STP 11 4.288 3.032 16.894 0.00 3.79 -ATOM 22 O STP 11 2.992 2.180 16.473 0.00 3.71 -ATOM 23 O STP 11 2.016 2.191 16.513 0.00 3.71 -ATOM 24 O STP 11 2.230 2.170 17.329 0.00 4.23 -ATOM 25 O STP 11 2.219 2.587 18.277 0.00 4.70 +HEADER 0 - Pocket Score : 0.0281 +HEADER 1 - Drug Score : 0.0043 +HEADER 2 - Number of V. Vertices : 33 +HEADER 3 - Mean alpha-sphere radius : 4.0876 +HEADER 4 - Mean alpha-sphere SA : 0.5931 +HEADER 5 - Mean B-factor : 0.3702 +HEADER 6 - Hydrophobicity Score : 15.7273 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Volume Score : 4.1818 +HEADER 9 - Real volume (approximation) : 425.6106 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 14.7500 +HEADER 12 - Number of apolar alpha sphere : 16 +HEADER 13 - Proportion of apolar alpha sphere : 0.4848 +ATOM 1 O STP 11 -1.389 -15.808 4.608 0.00 3.81 +ATOM 2 O STP 11 -2.806 -16.644 5.884 0.00 3.82 +ATOM 3 O STP 11 -1.682 -16.022 4.590 0.00 3.66 +ATOM 4 O STP 11 -1.648 -15.823 4.692 0.00 3.85 +ATOM 5 C STP 11 -5.623 -13.895 2.816 0.00 3.42 +ATOM 6 C STP 11 -7.247 -14.004 3.331 0.00 3.65 +ATOM 7 C STP 11 -8.747 -13.072 4.181 0.00 3.82 +ATOM 8 C STP 11 -3.506 -14.247 3.643 0.00 3.79 +ATOM 9 O STP 11 -3.650 -14.469 3.805 0.00 3.84 +ATOM 10 O STP 11 -5.817 -14.938 3.693 0.00 3.87 +ATOM 11 C STP 11 -2.262 -14.253 4.649 0.00 4.35 +ATOM 12 O STP 11 -10.162 -12.809 7.673 0.00 4.49 +ATOM 13 O STP 11 -8.823 -12.829 5.969 0.00 3.78 +ATOM 14 C STP 11 -8.681 -12.900 4.221 0.00 3.68 +ATOM 15 O STP 11 -1.409 -15.542 5.914 0.00 4.33 +ATOM 16 O STP 11 -1.417 -15.715 4.699 0.00 3.91 +ATOM 17 O STP 11 -1.682 -15.399 5.074 0.00 4.31 +ATOM 18 C STP 11 -1.560 -13.587 5.226 0.00 4.51 +ATOM 19 C STP 11 -1.567 -13.472 5.345 0.00 4.45 +ATOM 20 O STP 11 -1.180 -15.075 6.105 0.00 4.34 +ATOM 21 O STP 11 -1.076 -15.289 7.116 0.00 4.14 +ATOM 22 O STP 11 -1.505 -13.532 5.394 0.00 4.46 +ATOM 23 O STP 11 -0.289 -13.357 5.212 0.00 3.55 +ATOM 24 C STP 11 -0.289 -13.067 3.400 0.00 3.46 +ATOM 25 O STP 11 -1.253 -14.770 5.826 0.00 4.37 +ATOM 26 C STP 11 -1.525 -13.665 5.202 0.00 4.54 +ATOM 27 O STP 11 -1.488 -13.667 5.270 0.00 4.52 +ATOM 28 C STP 11 -1.739 -14.231 4.832 0.00 4.53 +ATOM 29 C STP 11 -1.647 -14.742 4.977 0.00 4.44 +ATOM 30 C STP 11 -1.682 -14.732 5.030 0.00 4.49 +ATOM 31 C STP 11 -1.616 -13.199 5.185 0.00 4.27 +ATOM 32 C STP 11 -1.612 -13.209 5.227 0.00 4.28 +ATOM 33 C STP 11 -1.726 -13.041 5.798 0.00 4.17 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket12_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket12_atm.pdb index 9f230cc..9b8de46 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket12_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket12_atm.pdb @@ -3,46 +3,42 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 12: -HEADER 0 - Pocket Score : 0.0169 -HEADER 1 - Drug Score : 0.0036 -HEADER 2 - Number of alpha spheres : 22 -HEADER 3 - Mean alpha-sphere radius : 4.2264 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6821 -HEADER 5 - Mean B-factor of pocket residues : 0.2339 -HEADER 6 - Hydrophobicity Score : 21.3636 +HEADER 0 - Pocket Score : 0.0233 +HEADER 1 - Drug Score : 0.0000 +HEADER 2 - Number of alpha spheres : 25 +HEADER 3 - Mean alpha-sphere radius : 4.0661 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5694 +HEADER 5 - Mean B-factor of pocket residues : 0.2427 +HEADER 6 - Hydrophobicity Score : 3.2000 HEADER 7 - Polarity Score : 7 -HEADER 8 - Amino Acid based volume Score : 4.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 398.4220 -HEADER 10 - Pocket volume (convex hull) : 18.4338 +HEADER 8 - Amino Acid based volume Score : 4.2000 +HEADER 9 - Pocket volume (Monte Carlo) : 417.3524 +HEADER 10 - Pocket volume (convex hull) : 21.6391 HEADER 11 - Charge Score : 2 -HEADER 12 - Local hydrophobic density Score : 10.0000 -HEADER 13 - Number of apolar alpha sphere : 11 -HEADER 14 - Proportion of apolar alpha sphere : 0.5000 -ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0 -ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0 -ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0 -ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0 -ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0 -ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0 -ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0 -ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0 -ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0 -ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0 -ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0 -ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0 -ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0 -ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0 -ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0 -ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0 -ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0 -ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0 -ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0 -ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0 -ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0 -ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0 -ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0 -ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0 -ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0 -ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.56 5.36 O 0 +HEADER 12 - Local hydrophobic density Score : 1.0000 +HEADER 13 - Number of apolar alpha sphere : 2 +HEADER 14 - Proportion of apolar alpha sphere : 0.0800 +ATOM 983 CB ARG E 134 10.740 -0.052 17.353 0.00 0.00 C 0 +ATOM 947 O SER E 130 10.710 0.913 14.300 0.44 3.21 O 0 +ATOM 985 CD ARG E 134 8.529 0.726 18.433 0.00 0.00 C 0 +ATOM 2583 OD1 ASP E 328 12.217 8.079 14.409 0.00 0.00 O 0 +ATOM 2569 O PHE E 327 8.517 10.413 14.152 0.62 3.21 O 0 +ATOM 2561 O ASN E 326 6.724 6.878 12.348 0.72 1.07 O 0 +ATOM 2568 C PHE E 327 8.864 9.938 13.094 0.00 0.00 C 0 +ATOM 2555 O SER E 325 5.460 8.512 16.006 0.50 7.50 O 0 +ATOM 2560 C ASN E 326 6.141 7.798 12.923 0.00 0.00 C 0 +ATOM 2559 CA ASN E 326 4.870 7.517 13.722 0.00 0.00 C 0 +ATOM 988 NH1 ARG E 134 7.122 0.553 15.909 0.00 0.00 N 0 +ATOM 948 CB SER E 130 10.249 3.583 12.410 0.00 0.00 C 0 +ATOM 949 OG SER E 130 8.949 3.497 11.843 0.67 1.07 O 0 +ATOM 2564 OD1 ASN E 326 2.463 5.189 14.371 0.35 5.36 O 0 +ATOM 987 CZ ARG E 134 6.599 0.033 17.017 0.00 0.00 C 0 +ATOM 958 CE1 HIS E 131 5.030 1.759 13.404 0.00 0.00 C 0 +ATOM 2562 CB ASN E 326 3.999 6.458 13.078 0.00 0.00 C 0 +ATOM 989 NH2 ARG E 134 5.422 -0.582 16.939 0.00 0.00 N 0 +ATOM 2477 CZ PHE E 314 2.392 -0.719 14.240 0.00 0.00 C 0 +ATOM 2493 N LYS E 317 -1.434 2.889 15.336 0.00 0.00 N 0 +ATOM 2487 CA PRO E 316 -0.297 1.611 13.669 0.00 0.00 C 0 +ATOM 2496 O LYS E 317 -1.019 5.459 16.446 0.00 0.00 O 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket12_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket12_vert.pqr index 5bf7630..9239230 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket12_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket12_vert.pqr @@ -4,41 +4,44 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 12: -HEADER 0 - Pocket Score : 0.0169 -HEADER 1 - Drug Score : 0.0036 -HEADER 2 - Number of V. Vertices : 22 -HEADER 3 - Mean alpha-sphere radius : 4.2264 -HEADER 4 - Mean alpha-sphere SA : 0.6821 -HEADER 5 - Mean B-factor : 0.2339 -HEADER 6 - Hydrophobicity Score : 21.3636 +HEADER 0 - Pocket Score : 0.0233 +HEADER 1 - Drug Score : 0.0000 +HEADER 2 - Number of V. Vertices : 25 +HEADER 3 - Mean alpha-sphere radius : 4.0661 +HEADER 4 - Mean alpha-sphere SA : 0.5694 +HEADER 5 - Mean B-factor : 0.2427 +HEADER 6 - Hydrophobicity Score : 3.2000 HEADER 7 - Polarity Score : 7 -HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 398.4220 +HEADER 8 - Volume Score : 4.2000 +HEADER 9 - Real volume (approximation) : 417.3524 HEADER 10 - Charge Score : 2 -HEADER 11 - Local hydrophobic density Score : 10.0000 -HEADER 12 - Number of apolar alpha sphere : 11 -HEADER 13 - Proportion of apolar alpha sphere : 0.5000 -ATOM 1 O STP 12 20.762 -15.016 15.628 0.00 4.47 -ATOM 2 O STP 12 20.093 -13.782 15.160 0.00 3.81 -ATOM 3 O STP 12 21.482 -16.110 15.016 0.00 4.50 -ATOM 4 O STP 12 21.091 -14.702 15.246 0.00 4.03 -ATOM 5 C STP 12 18.817 -14.364 15.540 0.00 4.62 -ATOM 6 C STP 12 15.741 -10.998 17.957 0.00 4.63 -ATOM 7 O STP 12 20.585 -16.489 14.223 0.00 4.09 -ATOM 8 C STP 12 15.015 -10.071 17.451 0.00 4.26 -ATOM 9 C STP 12 14.777 -10.089 16.406 0.00 3.47 -ATOM 10 C STP 12 14.855 -10.051 17.251 0.00 4.06 -ATOM 11 O STP 12 13.277 -9.665 17.514 0.00 3.56 -ATOM 12 C STP 12 14.805 -10.108 17.922 0.00 4.49 -ATOM 13 O STP 12 18.495 -14.244 14.923 0.00 4.22 -ATOM 14 O STP 12 18.480 -14.689 14.307 0.00 3.84 -ATOM 15 C STP 12 18.270 -13.858 15.512 0.00 4.47 -ATOM 16 C STP 12 15.741 -10.998 17.957 0.00 4.63 -ATOM 17 C STP 12 15.760 -10.982 17.951 0.00 4.60 -ATOM 18 C STP 12 16.014 -10.748 17.869 0.00 4.26 -ATOM 19 O STP 12 17.979 -13.868 13.441 0.00 3.43 -ATOM 20 O STP 12 18.105 -13.657 15.491 0.00 4.41 -ATOM 21 O STP 12 17.165 -13.262 16.453 0.00 4.67 -ATOM 22 C STP 12 16.936 -12.523 16.560 0.00 4.44 +HEADER 11 - Local hydrophobic density Score : 1.0000 +HEADER 12 - Number of apolar alpha sphere : 2 +HEADER 13 - Proportion of apolar alpha sphere : 0.0800 +ATOM 1 O STP 12 10.769 4.600 17.144 0.00 4.66 +ATOM 2 O STP 12 8.918 7.040 15.105 0.00 3.53 +ATOM 3 O STP 12 8.811 6.910 15.467 0.00 3.75 +ATOM 4 O STP 12 8.654 7.049 15.351 0.00 3.57 +ATOM 5 O STP 12 7.009 4.684 15.839 0.00 4.13 +ATOM 6 O STP 12 10.267 4.709 16.884 0.00 4.61 +ATOM 7 O STP 12 9.090 4.045 16.233 0.00 4.02 +ATOM 8 O STP 12 8.866 5.705 16.024 0.00 4.41 +ATOM 9 O STP 12 8.485 4.984 16.506 0.00 4.67 +ATOM 10 O STP 12 7.933 4.703 15.769 0.00 4.23 +ATOM 11 O STP 12 8.124 4.913 16.122 0.00 4.48 +ATOM 12 O STP 12 5.406 4.327 17.670 0.00 4.50 +ATOM 13 O STP 12 6.841 4.575 15.663 0.00 4.04 +ATOM 14 C STP 12 6.255 4.603 14.860 0.00 3.42 +ATOM 15 C STP 12 5.811 4.553 15.542 0.00 3.60 +ATOM 16 O STP 12 6.320 4.537 16.081 0.00 4.07 +ATOM 17 O STP 12 5.988 4.465 16.323 0.00 4.09 +ATOM 18 O STP 12 6.008 4.524 16.167 0.00 4.03 +ATOM 19 O STP 12 7.257 4.342 15.204 0.00 3.86 +ATOM 20 O STP 12 4.688 3.338 16.867 0.00 3.82 +ATOM 21 O STP 12 4.288 3.032 16.894 0.00 3.79 +ATOM 22 O STP 12 2.992 2.180 16.473 0.00 3.71 +ATOM 23 O STP 12 2.016 2.191 16.513 0.00 3.71 +ATOM 24 O STP 12 2.230 2.170 17.329 0.00 4.23 +ATOM 25 O STP 12 2.219 2.587 18.277 0.00 4.70 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket13_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket13_atm.pdb index 4907c5e..5edc892 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket13_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket13_atm.pdb @@ -3,21 +3,21 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 13: -HEADER 0 - Pocket Score : 0.0043 -HEADER 1 - Drug Score : 0.0051 -HEADER 2 - Number of alpha spheres : 24 -HEADER 3 - Mean alpha-sphere radius : 4.0898 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6132 -HEADER 5 - Mean B-factor of pocket residues : 0.2149 +HEADER 0 - Pocket Score : 0.0142 +HEADER 1 - Drug Score : 0.0061 +HEADER 2 - Number of alpha spheres : 25 +HEADER 3 - Mean alpha-sphere radius : 4.0690 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6169 +HEADER 5 - Mean B-factor of pocket residues : 0.2476 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 4.0909 -HEADER 9 - Pocket volume (Monte Carlo) : 362.9725 -HEADER 10 - Pocket volume (convex hull) : 23.0848 +HEADER 9 - Pocket volume (Monte Carlo) : 369.7708 +HEADER 10 - Pocket volume (convex hull) : 34.2649 HEADER 11 - Charge Score : 2 -HEADER 12 - Local hydrophobic density Score : 10.0000 -HEADER 13 - Number of apolar alpha sphere : 11 -HEADER 14 - Proportion of apolar alpha sphere : 0.4583 +HEADER 12 - Local hydrophobic density Score : 11.0000 +HEADER 13 - Number of apolar alpha sphere : 12 +HEADER 14 - Proportion of apolar alpha sphere : 0.4800 ATOM 2249 CG1 VAL E 288 3.564 -12.956 -11.539 0.00 0.00 C 0 ATOM 1160 CG GLU E 155 1.987 -9.808 -11.553 0.00 0.00 C 0 ATOM 16 NZ LYS E 16 -0.505 -12.557 -16.586 0.00 0.00 N 0 @@ -33,12 +33,13 @@ ATOM 1705 NE1 TRP E 221 9.870 -10.227 -10.703 0.63 2.19 N 0 ATOM 1708 CZ2 TRP E 221 7.752 -10.019 -9.370 0.00 0.00 C 0 ATOM 1191 CD2 HIS E 158 8.957 -7.116 -12.009 0.00 0.00 C 0 ATOM 1156 CA GLU E 155 3.603 -7.906 -11.008 0.00 0.00 C 0 -ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0 +ATOM 1675 CE LYS E 217 9.911 -4.369 -16.606 0.00 0.00 C 0 +ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0 ATOM 1673 CG LYS E 217 11.555 -6.094 -15.608 0.00 0.00 C 0 +ATOM 1672 CB LYS E 217 11.906 -6.886 -14.343 0.00 0.00 C 0 ATOM 1677 N ALA E 218 14.585 -8.461 -13.036 0.52 1.09 N 0 ATOM 2213 OD1 ASN E 283 14.597 -12.174 -15.706 0.48 4.29 O 0 ATOM 1194 N SER E 159 4.457 -5.333 -15.179 0.00 0.00 N 0 -ATOM 1187 O HIS E 158 6.222 -5.014 -16.513 0.63 6.43 O 0 ATOM 1186 C HIS E 158 5.736 -5.116 -15.393 0.00 0.00 C 0 ATOM 1195 CA SER E 159 3.556 -5.471 -16.302 0.00 0.00 C 0 TER diff --git a/tests/reference_output/1ATP_out/pockets/pocket13_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket13_vert.pqr index aec3dcd..c0af658 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket13_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket13_vert.pqr @@ -4,20 +4,20 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 13: -HEADER 0 - Pocket Score : 0.0043 -HEADER 1 - Drug Score : 0.0051 -HEADER 2 - Number of V. Vertices : 24 -HEADER 3 - Mean alpha-sphere radius : 4.0898 -HEADER 4 - Mean alpha-sphere SA : 0.6132 -HEADER 5 - Mean B-factor : 0.2149 +HEADER 0 - Pocket Score : 0.0142 +HEADER 1 - Drug Score : 0.0061 +HEADER 2 - Number of V. Vertices : 25 +HEADER 3 - Mean alpha-sphere radius : 4.0690 +HEADER 4 - Mean alpha-sphere SA : 0.6169 +HEADER 5 - Mean B-factor : 0.2476 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 362.9725 +HEADER 9 - Real volume (approximation) : 369.7708 HEADER 10 - Charge Score : 2 -HEADER 11 - Local hydrophobic density Score : 10.0000 -HEADER 12 - Number of apolar alpha sphere : 11 -HEADER 13 - Proportion of apolar alpha sphere : 0.4583 +HEADER 11 - Local hydrophobic density Score : 11.0000 +HEADER 12 - Number of apolar alpha sphere : 12 +HEADER 13 - Proportion of apolar alpha sphere : 0.4800 ATOM 1 O STP 13 2.506 -11.531 -14.753 0.00 3.67 ATOM 2 O STP 13 3.068 -10.223 -15.746 0.00 4.35 ATOM 3 O STP 13 2.399 -9.985 -15.545 0.00 4.02 @@ -35,12 +35,13 @@ ATOM 14 C STP 13 6.257 -9.980 -12.969 0.00 3.90 ATOM 15 C STP 13 5.645 -10.172 -13.886 0.00 4.19 ATOM 16 C STP 13 5.308 -10.126 -14.302 0.00 4.32 ATOM 17 C STP 13 6.375 -9.340 -12.443 0.00 3.44 -ATOM 18 O STP 13 9.881 -9.702 -14.137 0.00 3.47 -ATOM 19 C STP 13 8.914 -9.764 -16.244 0.00 4.57 -ATOM 20 C STP 13 9.059 -9.645 -15.171 0.00 4.05 -ATOM 21 O STP 13 12.065 -10.289 -14.422 0.00 3.41 -ATOM 22 O STP 13 5.610 -9.461 -16.514 0.00 4.49 -ATOM 23 O STP 13 5.607 -9.484 -16.523 0.00 4.51 -ATOM 24 O STP 13 4.200 -8.861 -15.470 0.00 3.55 +ATOM 18 C STP 13 8.583 -7.677 -16.792 0.00 3.57 +ATOM 19 O STP 13 9.881 -9.702 -14.137 0.00 3.47 +ATOM 20 C STP 13 8.914 -9.764 -16.244 0.00 4.57 +ATOM 21 C STP 13 9.059 -9.645 -15.171 0.00 4.05 +ATOM 22 O STP 13 12.065 -10.289 -14.422 0.00 3.41 +ATOM 23 O STP 13 5.610 -9.461 -16.514 0.00 4.49 +ATOM 24 O STP 13 5.607 -9.484 -16.523 0.00 4.51 +ATOM 25 O STP 13 4.200 -8.861 -15.470 0.00 3.55 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket14_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket14_atm.pdb index 10fb92a..7d6da99 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket14_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket14_atm.pdb @@ -3,50 +3,47 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 14: -HEADER 0 - Pocket Score : 0.0002 -HEADER 1 - Drug Score : 0.4776 -HEADER 2 - Number of alpha spheres : 37 -HEADER 3 - Mean alpha-sphere radius : 3.8203 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4659 -HEADER 5 - Mean B-factor of pocket residues : 0.3144 -HEADER 6 - Hydrophobicity Score : 67.0909 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Amino Acid based volume Score : 5.7273 -HEADER 9 - Pocket volume (Monte Carlo) : 352.1037 -HEADER 10 - Pocket volume (convex hull) : 49.8527 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 34.8333 -HEADER 13 - Number of apolar alpha sphere : 36 -HEADER 14 - Proportion of apolar alpha sphere : 0.9730 -ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0 -ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0 -ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0 -ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0 -ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0 -ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0 -ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0 -ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0 -ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0 -ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0 -ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0 -ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0 -ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0 -ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0 -ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0 -ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0 -ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0 -ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0 -ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0 -ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0 -ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0 -ATOM 2407 CE2 TYR E 306 -5.569 -4.727 -7.097 0.00 0.00 C 0 -ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0 -ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0 -ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0 -ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0 -ATOM 2383 CG2 ILE E 303 -9.623 -11.703 -5.218 0.00 0.00 C 0 -ATOM 2378 CA ILE E 303 -7.378 -11.859 -4.194 0.00 0.00 C 0 -ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0 -ATOM 32 CD1 PHE E 18 -7.536 -5.003 -12.655 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.0056 +HEADER 1 - Drug Score : 0.0085 +HEADER 2 - Number of alpha spheres : 29 +HEADER 3 - Mean alpha-sphere radius : 4.2363 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6830 +HEADER 5 - Mean B-factor of pocket residues : 0.2622 +HEADER 6 - Hydrophobicity Score : 21.3636 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Amino Acid based volume Score : 4.0000 +HEADER 9 - Pocket volume (Monte Carlo) : 419.4885 +HEADER 10 - Pocket volume (convex hull) : 21.9768 +HEADER 11 - Charge Score : 2 +HEADER 12 - Local hydrophobic density Score : 15.0000 +HEADER 13 - Number of apolar alpha sphere : 16 +HEADER 14 - Proportion of apolar alpha sphere : 0.5517 +ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0 +ATOM 2786 N THR I 6 24.752 -13.023 15.286 0.00 0.00 N 0 +ATOM 2793 N TYR I 7 22.704 -11.012 15.175 0.73 1.09 N 0 +ATOM 2783 CB THR I 5 24.155 -13.603 18.177 0.00 0.00 C 0 +ATOM 1817 CE2 TYR E 235 19.985 -11.372 12.216 0.00 0.00 C 0 +ATOM 2797 CB TYR I 7 20.768 -10.287 16.509 0.00 0.00 C 0 +ATOM 2790 CB THR I 6 23.915 -12.886 13.021 0.00 0.00 C 0 +ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0 +ATOM 2023 CD2 HIS E 260 15.149 -16.519 13.733 0.00 0.00 C 0 +ATOM 2803 CZ TYR I 7 17.998 -7.046 17.130 0.00 0.00 C 0 +ATOM 1008 CD ARG E 137 13.015 -12.390 14.489 0.00 0.00 C 0 +ATOM 1001 O GLY E 136 14.004 -7.535 14.180 0.55 1.07 O 0 +ATOM 2801 CE1 TYR I 7 18.129 -7.625 15.869 0.00 0.00 C 0 +ATOM 2802 CE2 TYR I 7 18.768 -7.509 18.203 0.00 0.00 C 0 +ATOM 2800 CD2 TYR I 7 19.671 -8.559 18.021 0.00 0.00 C 0 +ATOM 2007 CB PRO E 258 17.978 -16.703 11.072 0.00 0.00 C 0 +ATOM 2015 OG SER E 259 18.773 -20.147 14.551 0.00 0.00 O 0 +ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0 +ATOM 1000 C GLY E 136 13.099 -7.215 14.936 0.00 0.00 C 0 +ATOM 1007 CG ARG E 137 12.064 -11.168 14.522 0.00 0.00 C 0 +ATOM 1006 CB ARG E 137 12.547 -9.944 13.745 0.00 0.00 C 0 +ATOM 1002 N ARG E 137 11.897 -7.755 14.844 0.00 0.00 N 0 +ATOM 993 O ILE E 135 11.277 -6.737 17.844 0.39 8.57 O 0 +ATOM 2025 NE2 HIS E 260 14.962 -15.418 12.941 0.93 2.19 N 0 +ATOM 2798 CG TYR I 7 19.809 -9.148 16.762 0.00 0.00 C 0 +ATOM 2799 CD1 TYR I 7 19.040 -8.667 15.701 0.00 0.00 C 0 +ATOM 1802 O ALA E 233 16.247 -11.091 12.418 0.55 5.36 O 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket14_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket14_vert.pqr index 380ecd7..d25727c 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket14_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket14_vert.pqr @@ -4,56 +4,48 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 14: -HEADER 0 - Pocket Score : 0.0002 -HEADER 1 - Drug Score : 0.4776 -HEADER 2 - Number of V. Vertices : 37 -HEADER 3 - Mean alpha-sphere radius : 3.8203 -HEADER 4 - Mean alpha-sphere SA : 0.4659 -HEADER 5 - Mean B-factor : 0.3144 -HEADER 6 - Hydrophobicity Score : 67.0909 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Volume Score : 5.7273 -HEADER 9 - Real volume (approximation) : 352.1037 -HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 34.8333 -HEADER 12 - Number of apolar alpha sphere : 36 -HEADER 13 - Proportion of apolar alpha sphere : 0.9730 -ATOM 1 C STP 14 -3.012 -8.100 -8.760 0.00 3.99 -ATOM 2 C STP 14 -3.458 -8.552 -8.865 0.00 4.13 -ATOM 3 C STP 14 -2.959 -8.581 -10.924 0.00 3.60 -ATOM 4 C STP 14 -3.348 -12.034 -7.768 0.00 3.58 -ATOM 5 C STP 14 -4.265 -11.238 -7.349 0.00 3.85 -ATOM 6 C STP 14 -3.688 -6.964 -9.269 0.00 3.51 -ATOM 7 C STP 14 -2.701 -7.221 -10.008 0.00 3.68 -ATOM 8 C STP 14 -5.618 -8.473 -9.251 0.00 4.02 -ATOM 9 C STP 14 -3.297 -7.983 -9.300 0.00 4.15 -ATOM 10 C STP 14 -3.480 -8.204 -9.300 0.00 4.19 -ATOM 11 C STP 14 -2.711 -7.550 -9.906 0.00 3.88 -ATOM 12 C STP 14 -3.130 -8.353 -10.547 0.00 3.78 -ATOM 13 C STP 14 -6.416 -7.590 -9.212 0.00 3.65 -ATOM 14 C STP 14 -6.562 -8.616 -9.387 0.00 4.21 -ATOM 15 C STP 14 -3.584 -8.558 -11.489 0.00 3.41 -ATOM 16 C STP 14 -2.190 -7.904 -8.566 0.00 3.57 -ATOM 17 C STP 14 -2.781 -7.847 -8.009 0.00 3.57 -ATOM 18 C STP 14 -4.480 -10.505 -7.436 0.00 3.94 -ATOM 19 C STP 14 -4.026 -9.106 -8.251 0.00 4.00 -ATOM 20 C STP 14 -4.477 -9.071 -8.355 0.00 3.93 -ATOM 21 C STP 14 -6.605 -8.625 -9.403 0.00 4.22 -ATOM 22 C STP 14 -7.298 -9.850 -11.196 0.00 3.43 -ATOM 23 C STP 14 -6.455 -7.572 -9.223 0.00 3.65 -ATOM 24 C STP 14 -6.421 -7.573 -9.212 0.00 3.65 -ATOM 25 C STP 14 -6.417 -7.568 -9.212 0.00 3.64 -ATOM 26 O STP 14 -1.367 -6.997 -10.176 0.00 3.51 -ATOM 27 C STP 14 -1.239 -6.770 -10.255 0.00 3.42 -ATOM 28 C STP 14 -4.616 -11.435 -7.345 0.00 3.83 -ATOM 29 C STP 14 -4.811 -11.636 -7.371 0.00 3.80 -ATOM 30 C STP 14 -4.913 -11.381 -7.364 0.00 3.83 -ATOM 31 C STP 14 -6.933 -9.877 -8.296 0.00 4.23 -ATOM 32 C STP 14 -7.173 -9.977 -7.342 0.00 3.67 -ATOM 33 C STP 14 -9.158 -7.838 -9.913 0.00 4.26 -ATOM 34 C STP 14 -6.960 -7.202 -9.484 0.00 3.47 -ATOM 35 C STP 14 -6.846 -7.861 -9.393 0.00 3.82 -ATOM 36 C STP 14 -7.673 -8.310 -9.533 0.00 4.10 -ATOM 37 C STP 14 -6.670 -8.554 -9.417 0.00 4.18 +HEADER 0 - Pocket Score : 0.0056 +HEADER 1 - Drug Score : 0.0085 +HEADER 2 - Number of V. Vertices : 29 +HEADER 3 - Mean alpha-sphere radius : 4.2363 +HEADER 4 - Mean alpha-sphere SA : 0.6830 +HEADER 5 - Mean B-factor : 0.2622 +HEADER 6 - Hydrophobicity Score : 21.3636 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Volume Score : 4.0000 +HEADER 9 - Real volume (approximation) : 419.4885 +HEADER 10 - Charge Score : 2 +HEADER 11 - Local hydrophobic density Score : 15.0000 +HEADER 12 - Number of apolar alpha sphere : 16 +HEADER 13 - Proportion of apolar alpha sphere : 0.5517 +ATOM 1 O STP 14 20.762 -15.016 15.628 0.00 4.47 +ATOM 2 O STP 14 20.093 -13.782 15.160 0.00 3.81 +ATOM 3 O STP 14 21.482 -16.110 15.016 0.00 4.50 +ATOM 4 O STP 14 21.091 -14.702 15.246 0.00 4.03 +ATOM 5 C STP 14 18.817 -14.364 15.540 0.00 4.62 +ATOM 6 C STP 14 15.023 -10.073 17.441 0.00 4.26 +ATOM 7 C STP 14 15.741 -10.998 17.957 0.00 4.63 +ATOM 8 O STP 14 20.585 -16.489 14.223 0.00 4.09 +ATOM 9 O STP 14 19.415 -15.607 15.364 0.00 4.66 +ATOM 10 C STP 14 15.015 -10.071 17.451 0.00 4.26 +ATOM 11 C STP 14 14.777 -10.089 16.406 0.00 3.47 +ATOM 12 C STP 14 14.855 -10.051 17.251 0.00 4.06 +ATOM 13 O STP 14 13.277 -9.665 17.514 0.00 3.56 +ATOM 14 C STP 14 14.805 -10.108 17.922 0.00 4.49 +ATOM 15 O STP 14 18.495 -14.244 14.923 0.00 4.22 +ATOM 16 O STP 14 18.480 -14.689 14.307 0.00 3.84 +ATOM 17 C STP 14 18.270 -13.858 15.512 0.00 4.47 +ATOM 18 C STP 14 15.741 -10.998 17.957 0.00 4.63 +ATOM 19 C STP 14 15.742 -10.997 17.953 0.00 4.62 +ATOM 20 C STP 14 15.760 -10.982 17.951 0.00 4.60 +ATOM 21 C STP 14 16.138 -10.636 17.830 0.00 4.10 +ATOM 22 C STP 14 16.014 -10.748 17.869 0.00 4.26 +ATOM 23 O STP 14 17.979 -13.868 13.441 0.00 3.43 +ATOM 24 O STP 14 18.105 -13.657 15.491 0.00 4.41 +ATOM 25 O STP 14 17.165 -13.262 16.453 0.00 4.67 +ATOM 26 O STP 14 15.637 -10.294 15.930 0.00 3.65 +ATOM 27 C STP 14 16.936 -12.523 16.560 0.00 4.44 +ATOM 28 C STP 14 17.083 -12.356 16.365 0.00 4.23 +ATOM 29 C STP 14 16.850 -12.331 16.545 0.00 4.35 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket15_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket15_atm.pdb index dea71ab..4ceec6b 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket15_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket15_atm.pdb @@ -3,38 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 15: -HEADER 0 - Pocket Score : -0.0114 -HEADER 1 - Drug Score : 0.0001 -HEADER 2 - Number of alpha spheres : 17 -HEADER 3 - Mean alpha-sphere radius : 3.7471 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5626 -HEADER 5 - Mean B-factor of pocket residues : 0.1348 -HEADER 6 - Hydrophobicity Score : -8.1429 +HEADER 0 - Pocket Score : 0.0047 +HEADER 1 - Drug Score : 0.5258 +HEADER 2 - Number of alpha spheres : 38 +HEADER 3 - Mean alpha-sphere radius : 3.8294 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4718 +HEADER 5 - Mean B-factor of pocket residues : 0.3144 +HEADER 6 - Hydrophobicity Score : 67.0909 HEADER 7 - Polarity Score : 5 -HEADER 8 - Amino Acid based volume Score : 4.1429 -HEADER 9 - Pocket volume (Monte Carlo) : 268.5524 -HEADER 10 - Pocket volume (convex hull) : 12.6545 -HEADER 11 - Charge Score : 3 -HEADER 12 - Local hydrophobic density Score : 0.0000 -HEADER 13 - Number of apolar alpha sphere : 1 -HEADER 14 - Proportion of apolar alpha sphere : 0.0588 -ATOM 2877 O ARG I 18 20.035 5.682 6.907 0.00 0.00 O 0 -ATOM 2901 CG ASN I 20 19.942 9.050 2.872 0.00 0.00 C 0 -ATOM 2903 ND2 ASN I 20 18.976 8.461 3.615 0.72 2.19 N 0 -ATOM 2902 OD1 ASN I 20 20.180 10.277 2.903 0.00 0.00 O 0 -ATOM 2873 O GLY I 17 19.641 2.744 8.748 0.57 1.07 O 0 -ATOM 2851 O GLY I 14 25.837 2.808 10.298 0.00 0.00 O 0 -ATOM 2853 CA ARG I 15 24.354 0.743 9.261 0.00 0.00 C 0 -ATOM 305 CG2 THR E 51 16.648 12.650 5.825 0.00 0.00 C 0 -ATOM 2883 NH1 ARG I 18 15.747 9.018 6.588 0.00 0.00 N 0 -ATOM 2870 N GLY I 17 20.906 2.640 11.216 0.47 2.19 N 0 -ATOM 2871 CA GLY I 17 19.967 3.723 10.956 0.00 0.00 C 0 -ATOM 2872 C GLY I 17 19.396 3.686 9.522 0.00 0.00 C 0 -ATOM 2890 CG ARG I 19 20.455 1.820 5.502 0.00 0.00 C 0 -ATOM 2900 CB ASN I 20 20.719 8.118 1.944 0.00 0.00 C 0 -ATOM 2896 N ASN I 20 20.278 5.891 2.989 0.30 5.47 N 0 -ATOM 2860 CZ ARG I 15 25.245 1.855 4.459 0.00 0.00 C 0 -ATOM 2862 NH2 ARG I 15 25.572 3.087 4.092 0.00 9.84 N 0 -ATOM 2886 CA ARG I 19 19.869 4.126 4.630 0.00 0.00 C 0 +HEADER 8 - Amino Acid based volume Score : 5.7273 +HEADER 9 - Pocket volume (Monte Carlo) : 359.5255 +HEADER 10 - Pocket volume (convex hull) : 49.8527 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 35.8378 +HEADER 13 - Number of apolar alpha sphere : 37 +HEADER 14 - Proportion of apolar alpha sphere : 0.9737 +ATOM 705 CZ PHE E 100 -1.744 -4.441 -7.799 0.00 0.00 C 0 +ATOM 1162 OE1 GLU E 155 0.157 -10.157 -10.045 0.84 5.36 O 0 +ATOM 1136 CD2 LEU E 152 -0.761 -10.147 -6.178 0.00 0.00 C 0 +ATOM 2405 CD2 TYR E 306 -5.142 -5.791 -6.300 0.00 0.00 C 0 +ATOM 7 CG2 VAL E 15 -4.494 -11.830 -11.149 0.00 0.00 C 0 +ATOM 6 CG1 VAL E 15 -2.823 -11.529 -12.987 0.00 0.00 C 0 +ATOM 43 CD1 LEU E 19 -2.165 -6.192 -13.498 0.00 0.00 C 0 +ATOM 2367 CB TRP E 302 -3.282 -13.838 -4.682 0.00 0.00 C 0 +ATOM 2283 NZ LYS E 292 -0.453 -12.979 -9.642 0.76 4.37 N 0 +ATOM 2366 O TRP E 302 -4.842 -11.031 -3.546 0.89 1.07 O 0 +ATOM 33 CD2 PHE E 18 -5.291 -5.668 -12.107 0.00 0.00 C 0 +ATOM 703 CE1 PHE E 100 -2.348 -3.750 -8.845 0.00 0.00 C 0 +ATOM 2403 CG TYR E 306 -6.064 -6.651 -5.700 0.00 0.00 C 0 +ATOM 2404 CD1 TYR E 306 -7.425 -6.424 -5.901 0.00 0.00 C 0 +ATOM 1133 CB LEU E 152 -0.075 -7.803 -5.686 0.00 0.00 C 0 +ATOM 2402 CB TYR E 306 -5.635 -7.781 -4.831 0.00 0.00 C 0 +ATOM 30 CB PHE E 18 -6.759 -7.267 -13.392 0.00 0.00 C 0 +ATOM 1 N VAL E 15 -6.512 -12.177 -13.595 0.00 0.00 N 0 +ATOM 2 CA VAL E 15 -5.276 -11.431 -13.476 0.00 0.00 C 0 +ATOM 2408 CZ TYR E 306 -6.937 -4.519 -7.289 0.00 0.00 C 0 +ATOM 2406 CE1 TYR E 306 -7.867 -5.363 -6.689 0.00 0.00 C 0 +ATOM 2407 CE2 TYR E 306 -5.569 -4.727 -7.097 0.00 0.00 C 0 +ATOM 1132 O LEU E 152 1.330 -6.256 -8.054 0.66 2.14 O 0 +ATOM 1168 CB TYR E 156 0.836 -4.064 -10.536 0.00 0.00 C 0 +ATOM 2365 C TRP E 302 -5.058 -12.250 -3.632 0.00 0.00 C 0 +ATOM 2382 CG1 ILE E 303 -7.953 -13.342 -6.092 0.00 0.00 C 0 +ATOM 2383 CG2 ILE E 303 -9.623 -11.703 -5.218 0.00 0.00 C 0 +ATOM 2378 CA ILE E 303 -7.378 -11.859 -4.194 0.00 0.00 C 0 +ATOM 31 CG PHE E 18 -6.523 -5.962 -12.692 0.00 0.00 C 0 +ATOM 32 CD1 PHE E 18 -7.536 -5.003 -12.655 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket15_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket15_vert.pqr index 2041969..9192c3a 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket15_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket15_vert.pqr @@ -4,36 +4,57 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 15: -HEADER 0 - Pocket Score : -0.0114 -HEADER 1 - Drug Score : 0.0001 -HEADER 2 - Number of V. Vertices : 17 -HEADER 3 - Mean alpha-sphere radius : 3.7471 -HEADER 4 - Mean alpha-sphere SA : 0.5626 -HEADER 5 - Mean B-factor : 0.1348 -HEADER 6 - Hydrophobicity Score : -8.1429 +HEADER 0 - Pocket Score : 0.0047 +HEADER 1 - Drug Score : 0.5258 +HEADER 2 - Number of V. Vertices : 38 +HEADER 3 - Mean alpha-sphere radius : 3.8294 +HEADER 4 - Mean alpha-sphere SA : 0.4718 +HEADER 5 - Mean B-factor : 0.3144 +HEADER 6 - Hydrophobicity Score : 67.0909 HEADER 7 - Polarity Score : 5 -HEADER 8 - Volume Score : 4.1429 -HEADER 9 - Real volume (approximation) : 268.5524 -HEADER 10 - Charge Score : 3 -HEADER 11 - Local hydrophobic density Score : 0.0000 -HEADER 12 - Number of apolar alpha sphere : 1 -HEADER 13 - Proportion of apolar alpha sphere : 0.0588 -ATOM 1 O STP 15 21.605 9.274 6.445 0.00 3.95 -ATOM 2 O STP 15 23.052 4.027 8.218 0.00 3.68 -ATOM 3 O STP 15 20.037 10.202 7.733 0.00 4.60 -ATOM 4 O STP 15 22.942 3.882 8.664 0.00 3.49 -ATOM 5 O STP 15 22.985 4.910 9.082 0.00 3.75 -ATOM 6 O STP 15 22.778 4.706 8.980 0.00 3.57 -ATOM 7 O STP 15 22.932 4.338 8.689 0.00 3.66 -ATOM 8 O STP 15 22.819 4.391 8.749 0.00 3.58 -ATOM 9 O STP 15 22.943 3.580 7.482 0.00 3.63 -ATOM 10 O STP 15 22.800 7.841 5.222 0.00 3.89 -ATOM 11 C STP 15 23.308 3.741 7.149 0.00 3.81 -ATOM 12 O STP 15 23.140 5.515 5.119 0.00 3.59 -ATOM 13 O STP 15 22.972 4.082 6.110 0.00 3.44 -ATOM 14 O STP 15 23.254 3.825 6.901 0.00 3.72 -ATOM 15 O STP 15 23.595 4.080 7.336 0.00 3.93 -ATOM 16 O STP 15 24.143 3.706 7.296 0.00 3.56 -ATOM 17 O STP 15 23.426 3.868 7.200 0.00 3.86 +HEADER 8 - Volume Score : 5.7273 +HEADER 9 - Real volume (approximation) : 359.5255 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 35.8378 +HEADER 12 - Number of apolar alpha sphere : 37 +HEADER 13 - Proportion of apolar alpha sphere : 0.9737 +ATOM 1 C STP 15 -3.012 -8.100 -8.760 0.00 3.99 +ATOM 2 C STP 15 -3.458 -8.552 -8.865 0.00 4.13 +ATOM 3 C STP 15 -2.959 -8.581 -10.924 0.00 3.60 +ATOM 4 C STP 15 -3.348 -12.034 -7.768 0.00 3.58 +ATOM 5 C STP 15 -4.265 -11.238 -7.349 0.00 3.85 +ATOM 6 C STP 15 -3.688 -6.964 -9.269 0.00 3.51 +ATOM 7 C STP 15 -2.701 -7.221 -10.008 0.00 3.68 +ATOM 8 C STP 15 -5.618 -8.473 -9.251 0.00 4.02 +ATOM 9 C STP 15 -3.297 -7.983 -9.300 0.00 4.15 +ATOM 10 C STP 15 -3.480 -8.204 -9.300 0.00 4.19 +ATOM 11 C STP 15 -2.711 -7.550 -9.906 0.00 3.88 +ATOM 12 C STP 15 -3.130 -8.353 -10.547 0.00 3.78 +ATOM 13 C STP 15 -6.416 -7.590 -9.212 0.00 3.65 +ATOM 14 C STP 15 -6.562 -8.616 -9.387 0.00 4.21 +ATOM 15 C STP 15 -3.584 -8.558 -11.489 0.00 3.41 +ATOM 16 C STP 15 -2.190 -7.904 -8.566 0.00 3.57 +ATOM 17 C STP 15 -2.781 -7.847 -8.009 0.00 3.57 +ATOM 18 C STP 15 -4.480 -10.505 -7.436 0.00 3.94 +ATOM 19 C STP 15 -4.026 -9.106 -8.251 0.00 4.00 +ATOM 20 C STP 15 -4.477 -9.071 -8.355 0.00 3.93 +ATOM 21 C STP 15 -6.605 -8.625 -9.403 0.00 4.22 +ATOM 22 C STP 15 -7.298 -9.850 -11.196 0.00 3.43 +ATOM 23 C STP 15 -6.455 -7.572 -9.223 0.00 3.65 +ATOM 24 C STP 15 -6.421 -7.573 -9.212 0.00 3.65 +ATOM 25 C STP 15 -6.417 -7.568 -9.212 0.00 3.64 +ATOM 26 O STP 15 -1.367 -6.997 -10.176 0.00 3.51 +ATOM 27 C STP 15 -1.239 -6.770 -10.255 0.00 3.42 +ATOM 28 C STP 15 -4.616 -11.435 -7.345 0.00 3.83 +ATOM 29 C STP 15 -4.811 -11.636 -7.371 0.00 3.80 +ATOM 30 C STP 15 -4.913 -11.381 -7.364 0.00 3.83 +ATOM 31 C STP 15 -6.933 -9.877 -8.296 0.00 4.23 +ATOM 32 C STP 15 -6.950 -9.879 -8.185 0.00 4.17 +ATOM 33 C STP 15 -7.173 -9.977 -7.342 0.00 3.67 +ATOM 34 C STP 15 -9.158 -7.838 -9.913 0.00 4.26 +ATOM 35 C STP 15 -6.960 -7.202 -9.484 0.00 3.47 +ATOM 36 C STP 15 -6.846 -7.861 -9.393 0.00 3.82 +ATOM 37 C STP 15 -7.673 -8.310 -9.533 0.00 4.10 +ATOM 38 C STP 15 -6.670 -8.554 -9.417 0.00 4.18 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket16_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket16_atm.pdb index 13a66e1..d491b94 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket16_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket16_atm.pdb @@ -3,34 +3,38 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 16: -HEADER 0 - Pocket Score : -0.0205 -HEADER 1 - Drug Score : 0.0002 +HEADER 0 - Pocket Score : -0.0114 +HEADER 1 - Drug Score : 0.0001 HEADER 2 - Number of alpha spheres : 17 -HEADER 3 - Mean alpha-sphere radius : 3.9841 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5013 -HEADER 5 - Mean B-factor of pocket residues : 0.2566 -HEADER 6 - Hydrophobicity Score : 59.3333 -HEADER 7 - Polarity Score : 1 -HEADER 8 - Amino Acid based volume Score : 4.6667 -HEADER 9 - Pocket volume (Monte Carlo) : 173.2563 -HEADER 10 - Pocket volume (convex hull) : 2.1844 -HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 10.0000 -HEADER 13 - Number of apolar alpha sphere : 11 -HEADER 14 - Proportion of apolar alpha sphere : 0.6471 -ATOM 2099 CA ARG E 270 17.194 -19.575 -2.168 0.00 0.00 C 0 -ATOM 2129 CB LEU E 273 18.997 -14.631 -2.393 0.00 0.00 C 0 -ATOM 2093 O LEU E 269 16.708 -16.845 -1.937 0.00 0.00 O 0 -ATOM 1978 CB VAL E 255 22.508 -16.367 1.574 0.00 0.00 C 0 -ATOM 2103 CG ARG E 270 18.252 -21.553 -0.888 0.00 0.00 C 0 -ATOM 2128 O LEU E 273 20.651 -16.017 -4.362 0.23 7.50 O 0 -ATOM 2101 O ARG E 270 17.911 -18.997 -4.422 0.00 0.00 O 0 -ATOM 1964 O GLY E 253 26.212 -17.663 -2.433 0.00 0.00 O 0 -ATOM 1974 N VAL E 255 24.871 -17.081 1.353 0.00 0.00 N 0 -ATOM 1977 O VAL E 255 23.715 -18.779 3.313 0.57 6.43 O 0 -ATOM 2001 CE2 PHE E 257 19.271 -19.839 2.946 0.00 0.00 C 0 -ATOM 2107 NH1 ARG E 270 19.684 -23.194 1.662 0.00 0.00 N 0 -ATOM 1980 CG2 VAL E 255 22.744 -15.487 0.360 0.00 0.00 C 0 -ATOM 2002 CZ PHE E 257 18.599 -18.718 2.457 0.00 0.00 C 0 +HEADER 3 - Mean alpha-sphere radius : 3.7471 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5626 +HEADER 5 - Mean B-factor of pocket residues : 0.1348 +HEADER 6 - Hydrophobicity Score : -8.1429 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Amino Acid based volume Score : 4.1429 +HEADER 9 - Pocket volume (Monte Carlo) : 268.9019 +HEADER 10 - Pocket volume (convex hull) : 12.6545 +HEADER 11 - Charge Score : 3 +HEADER 12 - Local hydrophobic density Score : 0.0000 +HEADER 13 - Number of apolar alpha sphere : 1 +HEADER 14 - Proportion of apolar alpha sphere : 0.0588 +ATOM 2877 O ARG I 18 20.035 5.682 6.907 0.00 0.00 O 0 +ATOM 2901 CG ASN I 20 19.942 9.050 2.872 0.00 0.00 C 0 +ATOM 2903 ND2 ASN I 20 18.976 8.461 3.615 0.72 2.19 N 0 +ATOM 2902 OD1 ASN I 20 20.180 10.277 2.903 0.00 0.00 O 0 +ATOM 2873 O GLY I 17 19.641 2.744 8.748 0.57 1.07 O 0 +ATOM 2851 O GLY I 14 25.837 2.808 10.298 0.00 0.00 O 0 +ATOM 2853 CA ARG I 15 24.354 0.743 9.261 0.00 0.00 C 0 +ATOM 305 CG2 THR E 51 16.648 12.650 5.825 0.00 0.00 C 0 +ATOM 2883 NH1 ARG I 18 15.747 9.018 6.588 0.00 0.00 N 0 +ATOM 2870 N GLY I 17 20.906 2.640 11.216 0.47 2.19 N 0 +ATOM 2871 CA GLY I 17 19.967 3.723 10.956 0.00 0.00 C 0 +ATOM 2872 C GLY I 17 19.396 3.686 9.522 0.00 0.00 C 0 +ATOM 2890 CG ARG I 19 20.455 1.820 5.502 0.00 0.00 C 0 +ATOM 2900 CB ASN I 20 20.719 8.118 1.944 0.00 0.00 C 0 +ATOM 2896 N ASN I 20 20.278 5.891 2.989 0.30 5.47 N 0 +ATOM 2860 CZ ARG I 15 25.245 1.855 4.459 0.00 0.00 C 0 +ATOM 2862 NH2 ARG I 15 25.572 3.087 4.092 0.00 9.84 N 0 +ATOM 2886 CA ARG I 19 19.869 4.126 4.630 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket16_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket16_vert.pqr index 641625d..2db860b 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket16_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket16_vert.pqr @@ -4,36 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 16: -HEADER 0 - Pocket Score : -0.0205 -HEADER 1 - Drug Score : 0.0002 +HEADER 0 - Pocket Score : -0.0114 +HEADER 1 - Drug Score : 0.0001 HEADER 2 - Number of V. Vertices : 17 -HEADER 3 - Mean alpha-sphere radius : 3.9841 -HEADER 4 - Mean alpha-sphere SA : 0.5013 -HEADER 5 - Mean B-factor : 0.2566 -HEADER 6 - Hydrophobicity Score : 59.3333 -HEADER 7 - Polarity Score : 1 -HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 173.2563 -HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 10.0000 -HEADER 12 - Number of apolar alpha sphere : 11 -HEADER 13 - Proportion of apolar alpha sphere : 0.6471 -ATOM 1 C STP 16 20.079 -17.759 -0.802 0.00 3.67 -ATOM 2 O STP 16 21.058 -19.186 -2.154 0.00 3.88 -ATOM 3 O STP 16 22.470 -19.926 -1.235 0.00 4.53 -ATOM 4 O STP 16 22.448 -20.166 -0.692 0.00 4.42 -ATOM 5 C STP 16 21.929 -20.012 -0.119 0.00 4.06 -ATOM 6 O STP 16 21.994 -20.327 0.005 0.00 4.04 -ATOM 7 C STP 16 22.152 -19.454 -1.681 0.00 4.50 -ATOM 8 O STP 16 22.110 -19.403 -1.774 0.00 4.50 -ATOM 9 C STP 16 20.135 -17.782 -0.862 0.00 3.68 -ATOM 10 C STP 16 20.333 -17.868 -1.159 0.00 3.71 -ATOM 11 O STP 16 22.730 -19.052 -1.278 0.00 3.92 -ATOM 12 C STP 16 21.017 -18.682 -1.343 0.00 4.01 -ATOM 13 C STP 16 21.042 -18.693 -1.380 0.00 4.03 -ATOM 14 C STP 16 20.540 -18.564 -0.766 0.00 3.77 -ATOM 15 C STP 16 21.084 -19.267 -0.227 0.00 3.70 -ATOM 16 C STP 16 20.059 -17.765 -0.768 0.00 3.67 -ATOM 17 C STP 16 20.019 -17.679 -0.714 0.00 3.63 +HEADER 3 - Mean alpha-sphere radius : 3.7471 +HEADER 4 - Mean alpha-sphere SA : 0.5626 +HEADER 5 - Mean B-factor : 0.1348 +HEADER 6 - Hydrophobicity Score : -8.1429 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Volume Score : 4.1429 +HEADER 9 - Real volume (approximation) : 268.9019 +HEADER 10 - Charge Score : 3 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0588 +ATOM 1 O STP 16 21.605 9.274 6.445 0.00 3.95 +ATOM 2 O STP 16 23.052 4.027 8.218 0.00 3.68 +ATOM 3 O STP 16 20.037 10.202 7.733 0.00 4.60 +ATOM 4 O STP 16 22.942 3.882 8.664 0.00 3.49 +ATOM 5 O STP 16 22.985 4.910 9.082 0.00 3.75 +ATOM 6 O STP 16 22.778 4.706 8.980 0.00 3.57 +ATOM 7 O STP 16 22.932 4.338 8.689 0.00 3.66 +ATOM 8 O STP 16 22.819 4.391 8.749 0.00 3.58 +ATOM 9 O STP 16 22.943 3.580 7.482 0.00 3.63 +ATOM 10 O STP 16 22.800 7.841 5.222 0.00 3.89 +ATOM 11 C STP 16 23.308 3.741 7.149 0.00 3.81 +ATOM 12 O STP 16 23.140 5.515 5.119 0.00 3.59 +ATOM 13 O STP 16 22.972 4.082 6.110 0.00 3.44 +ATOM 14 O STP 16 23.254 3.825 6.901 0.00 3.72 +ATOM 15 O STP 16 23.595 4.080 7.336 0.00 3.93 +ATOM 16 O STP 16 24.143 3.706 7.296 0.00 3.56 +ATOM 17 O STP 16 23.426 3.868 7.200 0.00 3.86 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket17_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket17_atm.pdb index 0d15c46..c4b5b73 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket17_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket17_atm.pdb @@ -3,33 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 17: -HEADER 0 - Pocket Score : -0.0721 -HEADER 1 - Drug Score : 0.0004 -HEADER 2 - Number of alpha spheres : 16 -HEADER 3 - Mean alpha-sphere radius : 3.9030 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5159 -HEADER 5 - Mean B-factor of pocket residues : 0.4194 -HEADER 6 - Hydrophobicity Score : 9.1429 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Amino Acid based volume Score : 4.7143 -HEADER 9 - Pocket volume (Monte Carlo) : 163.4569 -HEADER 10 - Pocket volume (convex hull) : 1.8346 +HEADER 0 - Pocket Score : -0.0205 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of alpha spheres : 17 +HEADER 3 - Mean alpha-sphere radius : 3.9841 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5013 +HEADER 5 - Mean B-factor of pocket residues : 0.2566 +HEADER 6 - Hydrophobicity Score : 59.3333 +HEADER 7 - Polarity Score : 1 +HEADER 8 - Amino Acid based volume Score : 4.6667 +HEADER 9 - Pocket volume (Monte Carlo) : 171.8715 +HEADER 10 - Pocket volume (convex hull) : 2.1844 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 5.0000 -HEADER 13 - Number of apolar alpha sphere : 6 -HEADER 14 - Proportion of apolar alpha sphere : 0.3750 -ATOM 1485 CG ARG E 194 19.690 -5.697 -20.692 0.00 0.00 C 0 -ATOM 2164 CD2 LEU E 277 19.542 -12.630 -15.688 0.00 0.00 C 0 -ATOM 1667 ND2 ASN E 216 15.794 -9.298 -17.169 0.59 8.75 N 0 -ATOM 1486 CD ARG E 194 20.788 -6.311 -21.588 0.00 0.00 C 0 -ATOM 1666 OD1 ASN E 216 16.657 -8.414 -15.277 0.75 1.07 O 0 -ATOM 1665 CG ASN E 216 16.108 -8.274 -16.385 0.00 0.00 C 0 -ATOM 1649 CA TYR E 215 19.992 -5.473 -16.064 0.00 0.00 C 0 -ATOM 1647 O GLY E 214 22.432 -6.449 -16.569 0.57 5.36 O 0 -ATOM 2163 CD1 LEU E 277 21.625 -12.347 -14.336 0.00 0.00 C 0 -ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0 -ATOM 1603 OE1 GLU E 208 20.528 -8.065 -12.623 0.00 0.00 O 0 -ATOM 2162 CG LEU E 277 20.111 -12.180 -14.348 0.00 0.00 C 0 -ATOM 1650 C TYR E 215 18.537 -5.168 -16.455 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 10.0000 +HEADER 13 - Number of apolar alpha sphere : 11 +HEADER 14 - Proportion of apolar alpha sphere : 0.6471 +ATOM 2099 CA ARG E 270 17.194 -19.575 -2.168 0.00 0.00 C 0 +ATOM 2129 CB LEU E 273 18.997 -14.631 -2.393 0.00 0.00 C 0 +ATOM 2093 O LEU E 269 16.708 -16.845 -1.937 0.00 0.00 O 0 +ATOM 1978 CB VAL E 255 22.508 -16.367 1.574 0.00 0.00 C 0 +ATOM 2103 CG ARG E 270 18.252 -21.553 -0.888 0.00 0.00 C 0 +ATOM 2128 O LEU E 273 20.651 -16.017 -4.362 0.23 7.50 O 0 +ATOM 2101 O ARG E 270 17.911 -18.997 -4.422 0.00 0.00 O 0 +ATOM 1964 O GLY E 253 26.212 -17.663 -2.433 0.00 0.00 O 0 +ATOM 1974 N VAL E 255 24.871 -17.081 1.353 0.00 0.00 N 0 +ATOM 1977 O VAL E 255 23.715 -18.779 3.313 0.57 6.43 O 0 +ATOM 2001 CE2 PHE E 257 19.271 -19.839 2.946 0.00 0.00 C 0 +ATOM 2107 NH1 ARG E 270 19.684 -23.194 1.662 0.00 0.00 N 0 +ATOM 1980 CG2 VAL E 255 22.744 -15.487 0.360 0.00 0.00 C 0 +ATOM 2002 CZ PHE E 257 18.599 -18.718 2.457 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket17_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket17_vert.pqr index 5e9f588..94e68fe 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket17_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket17_vert.pqr @@ -4,35 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 17: -HEADER 0 - Pocket Score : -0.0721 -HEADER 1 - Drug Score : 0.0004 -HEADER 2 - Number of V. Vertices : 16 -HEADER 3 - Mean alpha-sphere radius : 3.9030 -HEADER 4 - Mean alpha-sphere SA : 0.5159 -HEADER 5 - Mean B-factor : 0.4194 -HEADER 6 - Hydrophobicity Score : 9.1429 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Volume Score : 4.7143 -HEADER 9 - Real volume (approximation) : 163.4569 +HEADER 0 - Pocket Score : -0.0205 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of V. Vertices : 17 +HEADER 3 - Mean alpha-sphere radius : 3.9841 +HEADER 4 - Mean alpha-sphere SA : 0.5013 +HEADER 5 - Mean B-factor : 0.2566 +HEADER 6 - Hydrophobicity Score : 59.3333 +HEADER 7 - Polarity Score : 1 +HEADER 8 - Volume Score : 4.6667 +HEADER 9 - Real volume (approximation) : 171.8715 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 5.0000 -HEADER 12 - Number of apolar alpha sphere : 6 -HEADER 13 - Proportion of apolar alpha sphere : 0.3750 -ATOM 1 C STP 17 19.731 -9.845 -19.131 0.00 4.43 -ATOM 2 O STP 17 19.569 -9.317 -17.533 0.00 3.79 -ATOM 3 C STP 17 19.614 -8.814 -18.207 0.00 3.99 -ATOM 4 C STP 17 20.232 -9.555 -18.715 0.00 4.37 -ATOM 5 O STP 17 19.894 -9.360 -18.454 0.00 4.30 -ATOM 6 O STP 17 19.659 -8.864 -18.207 0.00 4.03 -ATOM 7 C STP 17 22.012 -10.240 -17.683 0.00 3.97 -ATOM 8 O STP 17 19.763 -9.200 -17.763 0.00 4.01 -ATOM 9 O STP 17 19.665 -8.895 -18.122 0.00 4.01 -ATOM 10 O STP 17 19.761 -9.178 -17.610 0.00 3.96 -ATOM 11 O STP 17 19.722 -9.037 -17.573 0.00 3.88 -ATOM 12 O STP 17 20.063 -9.001 -15.994 0.00 3.53 -ATOM 13 C STP 17 21.170 -9.679 -16.504 0.00 3.47 -ATOM 14 O STP 17 20.051 -9.115 -16.218 0.00 3.59 -ATOM 15 O STP 17 20.074 -9.041 -16.005 0.00 3.55 -ATOM 16 C STP 17 19.181 -8.215 -18.208 0.00 3.57 +HEADER 11 - Local hydrophobic density Score : 10.0000 +HEADER 12 - Number of apolar alpha sphere : 11 +HEADER 13 - Proportion of apolar alpha sphere : 0.6471 +ATOM 1 C STP 17 20.079 -17.759 -0.802 0.00 3.67 +ATOM 2 O STP 17 21.058 -19.186 -2.154 0.00 3.88 +ATOM 3 O STP 17 22.470 -19.926 -1.235 0.00 4.53 +ATOM 4 O STP 17 22.448 -20.166 -0.692 0.00 4.42 +ATOM 5 C STP 17 21.929 -20.012 -0.119 0.00 4.06 +ATOM 6 O STP 17 21.994 -20.327 0.005 0.00 4.04 +ATOM 7 C STP 17 22.152 -19.454 -1.681 0.00 4.50 +ATOM 8 O STP 17 22.110 -19.403 -1.774 0.00 4.50 +ATOM 9 C STP 17 20.135 -17.782 -0.862 0.00 3.68 +ATOM 10 C STP 17 20.333 -17.868 -1.159 0.00 3.71 +ATOM 11 O STP 17 22.730 -19.052 -1.278 0.00 3.92 +ATOM 12 C STP 17 21.017 -18.682 -1.343 0.00 4.01 +ATOM 13 C STP 17 21.042 -18.693 -1.380 0.00 4.03 +ATOM 14 C STP 17 20.540 -18.564 -0.766 0.00 3.77 +ATOM 15 C STP 17 21.084 -19.267 -0.227 0.00 3.70 +ATOM 16 C STP 17 20.059 -17.765 -0.768 0.00 3.67 +ATOM 17 C STP 17 20.019 -17.679 -0.714 0.00 3.63 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket18_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket18_atm.pdb index cc78341..748f5b8 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket18_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket18_atm.pdb @@ -3,35 +3,33 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 18: -HEADER 0 - Pocket Score : -0.0858 -HEADER 1 - Drug Score : 0.0002 -HEADER 2 - Number of alpha spheres : 21 -HEADER 3 - Mean alpha-sphere radius : 3.8400 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4526 -HEADER 5 - Mean B-factor of pocket residues : 0.2396 -HEADER 6 - Hydrophobicity Score : 29.1250 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Amino Acid based volume Score : 5.2500 -HEADER 9 - Pocket volume (Monte Carlo) : 208.2513 -HEADER 10 - Pocket volume (convex hull) : 5.4189 +HEADER 0 - Pocket Score : -0.0721 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of alpha spheres : 16 +HEADER 3 - Mean alpha-sphere radius : 3.9030 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5159 +HEADER 5 - Mean B-factor of pocket residues : 0.4194 +HEADER 6 - Hydrophobicity Score : 9.1429 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Amino Acid based volume Score : 4.7143 +HEADER 9 - Pocket volume (Monte Carlo) : 164.2957 +HEADER 10 - Pocket volume (convex hull) : 1.8346 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 2.0000 -HEADER 13 - Number of apolar alpha sphere : 3 -HEADER 14 - Proportion of apolar alpha sphere : 0.1429 -ATOM 1985 CB ARG E 256 24.262 -17.409 6.793 0.00 0.00 C 0 -ATOM 1995 O PHE E 257 20.433 -19.637 9.226 0.00 0.00 O 0 -ATOM 1990 NH1 ARG E 256 26.891 -19.581 8.267 0.00 0.00 N 0 -ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0 -ATOM 1986 CG ARG E 256 25.556 -16.954 6.135 0.00 0.00 C 0 -ATOM 2792 CG2 THR I 6 23.865 -11.906 11.882 0.00 0.00 C 0 -ATOM 1994 C PHE E 257 19.881 -18.647 8.717 0.00 0.00 C 0 -ATOM 1776 OH TYR E 229 20.502 -13.889 7.143 0.19 4.29 O 0 -ATOM 1984 O ARG E 256 21.527 -16.273 6.498 0.35 1.07 O 0 -ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0 -ATOM 1816 CE1 TYR E 235 20.944 -11.609 10.005 0.00 0.00 C 0 -ATOM 2003 N PRO E 258 19.173 -17.780 9.368 0.58 1.09 N 0 -ATOM 1830 O PRO E 237 24.002 -11.255 4.963 0.00 0.00 O 0 -ATOM 1854 CE2 PHE E 239 24.254 -8.709 9.507 0.00 0.00 C 0 -ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 5.0000 +HEADER 13 - Number of apolar alpha sphere : 6 +HEADER 14 - Proportion of apolar alpha sphere : 0.3750 +ATOM 1485 CG ARG E 194 19.690 -5.697 -20.692 0.00 0.00 C 0 +ATOM 2164 CD2 LEU E 277 19.542 -12.630 -15.688 0.00 0.00 C 0 +ATOM 1667 ND2 ASN E 216 15.794 -9.298 -17.169 0.59 8.75 N 0 +ATOM 1486 CD ARG E 194 20.788 -6.311 -21.588 0.00 0.00 C 0 +ATOM 1666 OD1 ASN E 216 16.657 -8.414 -15.277 0.75 1.07 O 0 +ATOM 1665 CG ASN E 216 16.108 -8.274 -16.385 0.00 0.00 C 0 +ATOM 1649 CA TYR E 215 19.992 -5.473 -16.064 0.00 0.00 C 0 +ATOM 1647 O GLY E 214 22.432 -6.449 -16.569 0.57 5.36 O 0 +ATOM 2163 CD1 LEU E 277 21.625 -12.347 -14.336 0.00 0.00 C 0 +ATOM 1642 CE LYS E 213 25.372 -10.559 -15.586 0.00 0.00 C 0 +ATOM 1603 OE1 GLU E 208 20.528 -8.065 -12.623 0.00 0.00 O 0 +ATOM 2162 CG LEU E 277 20.111 -12.180 -14.348 0.00 0.00 C 0 +ATOM 1650 C TYR E 215 18.537 -5.168 -16.455 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket18_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket18_vert.pqr index b5ecc8a..e97ba23 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket18_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket18_vert.pqr @@ -4,40 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 18: -HEADER 0 - Pocket Score : -0.0858 -HEADER 1 - Drug Score : 0.0002 -HEADER 2 - Number of V. Vertices : 21 -HEADER 3 - Mean alpha-sphere radius : 3.8400 -HEADER 4 - Mean alpha-sphere SA : 0.4526 -HEADER 5 - Mean B-factor : 0.2396 -HEADER 6 - Hydrophobicity Score : 29.1250 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Volume Score : 5.2500 -HEADER 9 - Real volume (approximation) : 208.2513 +HEADER 0 - Pocket Score : -0.0721 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of V. Vertices : 16 +HEADER 3 - Mean alpha-sphere radius : 3.9030 +HEADER 4 - Mean alpha-sphere SA : 0.5159 +HEADER 5 - Mean B-factor : 0.4194 +HEADER 6 - Hydrophobicity Score : 9.1429 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Volume Score : 4.7143 +HEADER 9 - Real volume (approximation) : 164.2957 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 2.0000 -HEADER 12 - Number of apolar alpha sphere : 3 -HEADER 13 - Proportion of apolar alpha sphere : 0.1429 -ATOM 1 O STP 18 23.996 -17.991 11.091 0.00 4.35 -ATOM 2 C STP 18 24.960 -14.038 8.738 0.00 3.95 -ATOM 3 O STP 18 22.931 -16.813 10.494 0.00 3.98 -ATOM 4 O STP 18 23.730 -14.416 9.050 0.00 3.79 -ATOM 5 O STP 18 23.534 -14.640 9.195 0.00 3.74 -ATOM 6 O STP 18 23.541 -14.438 9.194 0.00 3.71 -ATOM 7 O STP 18 23.319 -13.996 9.166 0.00 3.47 -ATOM 8 O STP 18 23.506 -14.658 9.215 0.00 3.73 -ATOM 9 O STP 18 22.772 -16.806 10.680 0.00 3.95 -ATOM 10 O STP 18 23.478 -14.756 9.266 0.00 3.71 -ATOM 11 O STP 18 22.867 -16.689 10.427 0.00 3.96 -ATOM 12 O STP 18 22.668 -16.487 10.105 0.00 3.79 -ATOM 13 O STP 18 22.623 -16.471 10.089 0.00 3.76 -ATOM 14 O STP 18 22.761 -16.808 10.687 0.00 3.94 -ATOM 15 O STP 18 24.040 -13.911 7.306 0.00 3.54 -ATOM 16 C STP 18 24.558 -13.610 8.244 0.00 4.08 -ATOM 17 O STP 18 24.402 -13.618 8.240 0.00 4.06 -ATOM 18 O STP 18 23.982 -13.022 8.288 0.00 3.77 -ATOM 19 C STP 18 24.023 -12.020 8.383 0.00 3.50 -ATOM 20 O STP 18 22.709 -16.865 10.854 0.00 3.94 -ATOM 21 O STP 18 22.701 -16.860 10.841 0.00 3.93 +HEADER 11 - Local hydrophobic density Score : 5.0000 +HEADER 12 - Number of apolar alpha sphere : 6 +HEADER 13 - Proportion of apolar alpha sphere : 0.3750 +ATOM 1 C STP 18 19.731 -9.845 -19.131 0.00 4.43 +ATOM 2 O STP 18 19.569 -9.317 -17.533 0.00 3.79 +ATOM 3 C STP 18 19.614 -8.814 -18.207 0.00 3.99 +ATOM 4 C STP 18 20.232 -9.555 -18.715 0.00 4.37 +ATOM 5 O STP 18 19.894 -9.360 -18.454 0.00 4.30 +ATOM 6 O STP 18 19.659 -8.864 -18.207 0.00 4.03 +ATOM 7 C STP 18 22.012 -10.240 -17.683 0.00 3.97 +ATOM 8 O STP 18 19.763 -9.200 -17.763 0.00 4.01 +ATOM 9 O STP 18 19.665 -8.895 -18.122 0.00 4.01 +ATOM 10 O STP 18 19.761 -9.178 -17.610 0.00 3.96 +ATOM 11 O STP 18 19.722 -9.037 -17.573 0.00 3.88 +ATOM 12 O STP 18 20.063 -9.001 -15.994 0.00 3.53 +ATOM 13 C STP 18 21.170 -9.679 -16.504 0.00 3.47 +ATOM 14 O STP 18 20.051 -9.115 -16.218 0.00 3.59 +ATOM 15 O STP 18 20.074 -9.041 -16.005 0.00 3.55 +ATOM 16 C STP 18 19.181 -8.215 -18.208 0.00 3.57 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket19_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket19_atm.pdb index 0e4aa7b..73b7966 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket19_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket19_atm.pdb @@ -3,40 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 19: -HEADER 0 - Pocket Score : -0.0941 +HEADER 0 - Pocket Score : -0.0858 HEADER 1 - Drug Score : 0.0002 HEADER 2 - Number of alpha spheres : 21 -HEADER 3 - Mean alpha-sphere radius : 4.0095 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5411 -HEADER 5 - Mean B-factor of pocket residues : 0.3519 -HEADER 6 - Hydrophobicity Score : 33.3000 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.6000 -HEADER 9 - Pocket volume (Monte Carlo) : 263.3120 -HEADER 10 - Pocket volume (convex hull) : 11.4160 -HEADER 11 - Charge Score : 2 -HEADER 12 - Local hydrophobic density Score : 0.0000 -HEADER 13 - Number of apolar alpha sphere : 1 -HEADER 14 - Proportion of apolar alpha sphere : 0.0476 -ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0 -ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0 -ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0 -ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0 -ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0 -ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0 -ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0 -ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0 -ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0 -ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0 -ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0 -ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0 -ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0 -ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0 -HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0 -ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0 -ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0 -ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0 -ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0 -ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0 +HEADER 3 - Mean alpha-sphere radius : 3.8400 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4526 +HEADER 5 - Mean B-factor of pocket residues : 0.2396 +HEADER 6 - Hydrophobicity Score : 29.1250 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Amino Acid based volume Score : 5.2500 +HEADER 9 - Pocket volume (Monte Carlo) : 208.7422 +HEADER 10 - Pocket volume (convex hull) : 5.4189 +HEADER 11 - Charge Score : 1 +HEADER 12 - Local hydrophobic density Score : 2.0000 +HEADER 13 - Number of apolar alpha sphere : 3 +HEADER 14 - Proportion of apolar alpha sphere : 0.1429 +ATOM 1985 CB ARG E 256 24.262 -17.409 6.793 0.00 0.00 C 0 +ATOM 1995 O PHE E 257 20.433 -19.637 9.226 0.00 0.00 O 0 +ATOM 1990 NH1 ARG E 256 26.891 -19.581 8.267 0.00 0.00 N 0 +ATOM 2791 OG1 THR I 6 24.715 -14.012 12.684 0.46 6.43 O 0 +ATOM 1986 CG ARG E 256 25.556 -16.954 6.135 0.00 0.00 C 0 +ATOM 2792 CG2 THR I 6 23.865 -11.906 11.882 0.00 0.00 C 0 +ATOM 1994 C PHE E 257 19.881 -18.647 8.717 0.00 0.00 C 0 +ATOM 1776 OH TYR E 229 20.502 -13.889 7.143 0.19 4.29 O 0 +ATOM 1984 O ARG E 256 21.527 -16.273 6.498 0.35 1.07 O 0 +ATOM 1819 OH TYR E 235 20.722 -13.511 11.416 0.59 7.50 O 0 +ATOM 1816 CE1 TYR E 235 20.944 -11.609 10.005 0.00 0.00 C 0 +ATOM 2003 N PRO E 258 19.173 -17.780 9.368 0.58 1.09 N 0 +ATOM 1830 O PRO E 237 24.002 -11.255 4.963 0.00 0.00 O 0 +ATOM 1854 CE2 PHE E 239 24.254 -8.709 9.507 0.00 0.00 C 0 +ATOM 2004 CA PRO E 258 18.907 -17.890 10.760 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket19_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket19_vert.pqr index 82bae80..f7f3013 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket19_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket19_vert.pqr @@ -4,40 +4,40 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 19: -HEADER 0 - Pocket Score : -0.0941 +HEADER 0 - Pocket Score : -0.0858 HEADER 1 - Drug Score : 0.0002 HEADER 2 - Number of V. Vertices : 21 -HEADER 3 - Mean alpha-sphere radius : 4.0095 -HEADER 4 - Mean alpha-sphere SA : 0.5411 -HEADER 5 - Mean B-factor : 0.3519 -HEADER 6 - Hydrophobicity Score : 33.3000 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 263.3120 -HEADER 10 - Charge Score : 2 -HEADER 11 - Local hydrophobic density Score : 0.0000 -HEADER 12 - Number of apolar alpha sphere : 1 -HEADER 13 - Proportion of apolar alpha sphere : 0.0476 -ATOM 1 O STP 19 25.040 9.651 -11.168 0.00 3.75 -ATOM 2 O STP 19 25.268 9.534 -10.955 0.00 3.50 -ATOM 3 O STP 19 23.290 7.625 -10.006 0.00 3.65 -ATOM 4 O STP 19 21.998 7.158 -8.997 0.00 3.42 -ATOM 5 O STP 19 21.767 7.080 -9.018 0.00 3.44 -ATOM 6 O STP 19 24.354 9.432 -11.111 0.00 3.89 -ATOM 7 O STP 19 24.924 10.086 -10.852 0.00 3.50 -ATOM 8 O STP 19 25.153 7.836 -11.282 0.00 4.23 -ATOM 9 O STP 19 24.124 8.241 -11.073 0.00 4.17 -ATOM 10 O STP 19 23.599 7.744 -10.504 0.00 3.89 -ATOM 11 O STP 19 25.034 7.815 -11.334 0.00 4.30 -ATOM 12 O STP 19 24.595 7.493 -10.910 0.00 4.00 -ATOM 13 O STP 19 24.583 8.688 -11.745 0.00 4.51 -ATOM 14 O STP 19 24.433 8.715 -11.668 0.00 4.47 -ATOM 15 O STP 19 24.019 8.832 -11.950 0.00 4.30 -ATOM 16 O STP 19 22.801 8.729 -12.139 0.00 3.77 -ATOM 17 O STP 19 22.207 7.260 -10.194 0.00 3.50 -ATOM 18 C STP 19 24.752 8.793 -13.468 0.00 4.56 -ATOM 19 O STP 19 26.139 6.551 -11.712 0.00 4.46 -ATOM 20 O STP 19 26.177 6.535 -11.779 0.00 4.47 -ATOM 21 O STP 19 26.104 6.506 -11.714 0.00 4.41 +HEADER 3 - Mean alpha-sphere radius : 3.8400 +HEADER 4 - Mean alpha-sphere SA : 0.4526 +HEADER 5 - Mean B-factor : 0.2396 +HEADER 6 - Hydrophobicity Score : 29.1250 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Volume Score : 5.2500 +HEADER 9 - Real volume (approximation) : 208.7422 +HEADER 10 - Charge Score : 1 +HEADER 11 - Local hydrophobic density Score : 2.0000 +HEADER 12 - Number of apolar alpha sphere : 3 +HEADER 13 - Proportion of apolar alpha sphere : 0.1429 +ATOM 1 O STP 19 23.996 -17.991 11.091 0.00 4.35 +ATOM 2 C STP 19 24.960 -14.038 8.738 0.00 3.95 +ATOM 3 O STP 19 22.931 -16.813 10.494 0.00 3.98 +ATOM 4 O STP 19 23.730 -14.416 9.050 0.00 3.79 +ATOM 5 O STP 19 23.534 -14.640 9.195 0.00 3.74 +ATOM 6 O STP 19 23.541 -14.438 9.194 0.00 3.71 +ATOM 7 O STP 19 23.319 -13.996 9.166 0.00 3.47 +ATOM 8 O STP 19 23.506 -14.658 9.215 0.00 3.73 +ATOM 9 O STP 19 22.772 -16.806 10.680 0.00 3.95 +ATOM 10 O STP 19 23.478 -14.756 9.266 0.00 3.71 +ATOM 11 O STP 19 22.867 -16.689 10.427 0.00 3.96 +ATOM 12 O STP 19 22.668 -16.487 10.105 0.00 3.79 +ATOM 13 O STP 19 22.623 -16.471 10.089 0.00 3.76 +ATOM 14 O STP 19 22.761 -16.808 10.687 0.00 3.94 +ATOM 15 O STP 19 24.040 -13.911 7.306 0.00 3.54 +ATOM 16 C STP 19 24.558 -13.610 8.244 0.00 4.08 +ATOM 17 O STP 19 24.402 -13.618 8.240 0.00 4.06 +ATOM 18 O STP 19 23.982 -13.022 8.288 0.00 3.77 +ATOM 19 C STP 19 24.023 -12.020 8.383 0.00 3.50 +ATOM 20 O STP 19 22.709 -16.865 10.854 0.00 3.94 +ATOM 21 O STP 19 22.701 -16.860 10.841 0.00 3.93 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket1_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket1_atm.pdb index f6b25eb..58361f3 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket1_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket1_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0889 HEADER 6 - Hydrophobicity Score : 21.6296 HEADER 7 - Polarity Score : 14 HEADER 8 - Amino Acid based volume Score : 4.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 595.3072 +HEADER 9 - Pocket volume (Monte Carlo) : 590.4016 HEADER 10 - Pocket volume (convex hull) : 134.8042 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 38.9500 diff --git a/tests/reference_output/1ATP_out/pockets/pocket1_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket1_vert.pqr index a543c87..1a0bafd 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket1_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket1_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0889 HEADER 6 - Hydrophobicity Score : 21.6296 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 595.3072 +HEADER 9 - Real volume (approximation) : 590.4016 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 38.9500 HEADER 12 - Number of apolar alpha sphere : 40 diff --git a/tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb new file mode 100644 index 0000000..47efe85 --- /dev/null +++ b/tests/reference_output/1ATP_out/pockets/pocket20_atm.pdb @@ -0,0 +1,42 @@ +HEADER +HEADER This is a pdb format file writen by the programm fpocket. +HEADER It represents the atoms contacted by the voronoi vertices of the pocket. +HEADER +HEADER Information about the pocket 20: +HEADER 0 - Pocket Score : -0.0941 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of alpha spheres : 21 +HEADER 3 - Mean alpha-sphere radius : 4.0095 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5411 +HEADER 5 - Mean B-factor of pocket residues : 0.3519 +HEADER 6 - Hydrophobicity Score : 33.3000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Amino Acid based volume Score : 4.6000 +HEADER 9 - Pocket volume (Monte Carlo) : 269.4327 +HEADER 10 - Pocket volume (convex hull) : 11.4160 +HEADER 11 - Charge Score : 2 +HEADER 12 - Local hydrophobic density Score : 0.0000 +HEADER 13 - Number of apolar alpha sphere : 1 +HEADER 14 - Proportion of apolar alpha sphere : 0.0476 +ATOM 2927 N ASP I 24 25.770 9.592 -7.488 0.60 1.09 N 0 +ATOM 2931 CB ASP I 24 27.519 10.895 -8.641 0.00 0.00 C 0 +ATOM 2933 OD1 ASP I 24 28.705 9.961 -10.427 0.00 0.00 O 0 +ATOM 560 CE LYS E 83 27.475 12.261 -12.325 0.00 0.00 C 0 +ATOM 2928 CA ASP I 24 27.093 9.595 -7.965 0.00 0.00 C 0 +ATOM 570 NE2 GLN E 84 21.084 10.440 -9.253 0.35 5.47 N 0 +ATOM 1526 O LEU E 198 23.280 4.019 -9.415 0.52 3.21 O 0 +ATOM 2919 C HIS I 23 25.340 8.429 -7.089 0.00 0.00 C 0 +ATOM 2918 CA HIS I 23 23.968 8.408 -6.501 0.00 0.00 C 0 +ATOM 2912 O ILE I 22 22.002 6.740 -5.606 0.50 2.14 O 0 +ATOM 1536 SG CYS E 199 19.889 4.664 -10.584 0.00 0.00 S 0 +ATOM 548 O LEU E 82 23.088 12.682 -9.380 0.41 1.07 O 0 +ATOM 557 CB LYS E 83 23.916 13.115 -12.297 0.00 0.00 C 0 +ATOM 2920 O HIS I 23 26.014 7.407 -7.167 0.27 8.57 O 0 +HETATM 1515 CG2 TPO E 197 22.109 5.117 -12.962 0.00 0.00 C 0 +ATOM 556 O LYS E 83 21.390 12.223 -12.205 0.29 8.57 O 0 +ATOM 596 CE1 HIS E 87 19.137 7.871 -12.339 0.00 0.00 C 0 +ATOM 559 CD LYS E 83 26.370 13.031 -13.055 0.00 0.00 C 0 +ATOM 1527 CB LEU E 198 25.504 2.342 -10.392 0.00 0.00 C 0 +ATOM 1523 N LEU E 198 23.773 2.787 -12.142 0.00 0.00 N 0 +TER +END diff --git a/tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr new file mode 100644 index 0000000..33ab522 --- /dev/null +++ b/tests/reference_output/1ATP_out/pockets/pocket20_vert.pqr @@ -0,0 +1,43 @@ +HEADER +HEADER This is a pqr format file writen by the programm fpocket. +HEADER It represent the voronoi vertices of a single pocket found by the +HEADER algorithm. +HEADER +HEADER Information about the pocket 20: +HEADER 0 - Pocket Score : -0.0941 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of V. Vertices : 21 +HEADER 3 - Mean alpha-sphere radius : 4.0095 +HEADER 4 - Mean alpha-sphere SA : 0.5411 +HEADER 5 - Mean B-factor : 0.3519 +HEADER 6 - Hydrophobicity Score : 33.3000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Volume Score : 4.6000 +HEADER 9 - Real volume (approximation) : 269.4327 +HEADER 10 - Charge Score : 2 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0476 +ATOM 1 O STP 20 25.040 9.651 -11.168 0.00 3.75 +ATOM 2 O STP 20 25.268 9.534 -10.955 0.00 3.50 +ATOM 3 O STP 20 23.290 7.625 -10.006 0.00 3.65 +ATOM 4 O STP 20 21.998 7.158 -8.997 0.00 3.42 +ATOM 5 O STP 20 21.767 7.080 -9.018 0.00 3.44 +ATOM 6 O STP 20 24.354 9.432 -11.111 0.00 3.89 +ATOM 7 O STP 20 24.924 10.086 -10.852 0.00 3.50 +ATOM 8 O STP 20 25.153 7.836 -11.282 0.00 4.23 +ATOM 9 O STP 20 24.124 8.241 -11.073 0.00 4.17 +ATOM 10 O STP 20 23.599 7.744 -10.504 0.00 3.89 +ATOM 11 O STP 20 25.034 7.815 -11.334 0.00 4.30 +ATOM 12 O STP 20 24.595 7.493 -10.910 0.00 4.00 +ATOM 13 O STP 20 24.583 8.688 -11.745 0.00 4.51 +ATOM 14 O STP 20 24.433 8.715 -11.668 0.00 4.47 +ATOM 15 O STP 20 24.019 8.832 -11.950 0.00 4.30 +ATOM 16 O STP 20 22.801 8.729 -12.139 0.00 3.77 +ATOM 17 O STP 20 22.207 7.260 -10.194 0.00 3.50 +ATOM 18 C STP 20 24.752 8.793 -13.468 0.00 4.56 +ATOM 19 O STP 20 26.139 6.551 -11.712 0.00 4.46 +ATOM 20 O STP 20 26.177 6.535 -11.779 0.00 4.47 +ATOM 21 O STP 20 26.104 6.506 -11.714 0.00 4.41 +TER +END diff --git a/tests/reference_output/1ATP_out/pockets/pocket2_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket2_atm.pdb index 042ccb7..ae20f5a 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket2_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket2_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2726 HEADER 6 - Hydrophobicity Score : 68.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Amino Acid based volume Score : 5.2500 -HEADER 9 - Pocket volume (Monte Carlo) : 77.3209 +HEADER 9 - Pocket volume (Monte Carlo) : 78.4534 HEADER 10 - Pocket volume (convex hull) : 0.4010 HEADER 11 - Charge Score : 2 HEADER 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/1ATP_out/pockets/pocket2_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket2_vert.pqr index 1bd0fc0..66891a5 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket2_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket2_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2726 HEADER 6 - Hydrophobicity Score : 68.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.2500 -HEADER 9 - Real volume (approximation) : 77.3209 +HEADER 9 - Real volume (approximation) : 78.4534 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/1ATP_out/pockets/pocket3_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket3_atm.pdb index 7bafcdb..f860331 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket3_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket3_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1487 HEADER 6 - Hydrophobicity Score : 21.3000 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 5.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 251.3061 +HEADER 9 - Pocket volume (Monte Carlo) : 245.3520 HEADER 10 - Pocket volume (convex hull) : 9.3769 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/1ATP_out/pockets/pocket3_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket3_vert.pqr index 11f381d..82a5627 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket3_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket3_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1487 HEADER 6 - Hydrophobicity Score : 21.3000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 251.3061 +HEADER 9 - Real volume (approximation) : 245.3520 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/1ATP_out/pockets/pocket4_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket4_atm.pdb index af22821..fd84f62 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket4_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket4_atm.pdb @@ -3,36 +3,46 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 4: -HEADER 0 - Pocket Score : 0.0820 -HEADER 1 - Drug Score : 0.0006 -HEADER 2 - Number of alpha spheres : 17 -HEADER 3 - Mean alpha-sphere radius : 3.6030 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4001 -HEADER 5 - Mean B-factor of pocket residues : 0.0000 -HEADER 6 - Hydrophobicity Score : 42.3636 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Amino Acid based volume Score : 4.0909 -HEADER 9 - Pocket volume (Monte Carlo) : 114.7960 -HEADER 10 - Pocket volume (convex hull) : 2.2427 +HEADER 0 - Pocket Score : 0.1091 +HEADER 1 - Drug Score : 0.0011 +HEADER 2 - Number of alpha spheres : 22 +HEADER 3 - Mean alpha-sphere radius : 4.0522 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6054 +HEADER 5 - Mean B-factor of pocket residues : 0.4438 +HEADER 6 - Hydrophobicity Score : 8.8462 +HEADER 7 - Polarity Score : 8 +HEADER 8 - Amino Acid based volume Score : 4.2308 +HEADER 9 - Pocket volume (Monte Carlo) : 348.1119 +HEADER 10 - Pocket volume (convex hull) : 14.9748 HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 4.0000 -HEADER 13 - Number of apolar alpha sphere : 5 -HEADER 14 - Proportion of apolar alpha sphere : 0.2941 -ATOM 1245 CA ARG E 165 14.814 -0.287 -8.335 0.00 0.00 C 0 -ATOM 1686 CB VAL E 219 17.393 -5.524 -10.220 0.00 0.00 C 0 -ATOM 1612 CD1 ILE E 209 20.583 -3.041 -9.258 0.00 0.00 C 0 -ATOM 1685 O VAL E 219 15.724 -6.452 -7.582 0.62 3.21 O 0 -ATOM 1688 CG2 VAL E 219 16.449 -4.471 -10.833 0.00 0.00 C 0 -ATOM 1695 OD1 ASP E 220 12.980 -3.453 -8.516 0.59 3.21 O 0 -ATOM 1729 CB ALA E 223 15.297 -5.551 -4.153 0.00 0.00 C 0 -ATOM 1247 O ARG E 165 15.996 0.577 -6.414 0.42 8.57 O 0 -ATOM 1583 CD2 LEU E 205 21.487 -1.300 -5.351 0.00 0.00 C 0 -ATOM 1534 O CYS E 199 20.416 0.681 -8.038 0.52 1.07 O 0 -ATOM 1567 O TYR E 204 19.201 -4.777 -3.931 0.42 3.21 O 0 -ATOM 1568 CB TYR E 204 18.169 -3.106 -1.552 0.00 0.00 C 0 -ATOM 1541 N THR E 201 20.126 1.181 -3.203 0.32 2.19 N 0 -ATOM 1538 CA GLY E 200 19.720 1.639 -5.452 0.00 0.00 C 0 -ATOM 1263 N LEU E 167 13.718 -0.744 -3.462 0.00 0.00 N 0 -ATOM 1246 C ARG E 165 14.898 0.347 -6.945 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 5.0000 +HEADER 13 - Number of apolar alpha sphere : 6 +HEADER 14 - Proportion of apolar alpha sphere : 0.2727 +ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0 +ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0 +ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0 +ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0 +ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0 +ATOM 2647 CG2 ILE E 335 10.550 26.263 0.508 0.00 0.00 C 0 +ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0 +ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0 +ATOM 2649 N ARG E 336 13.118 27.889 0.582 0.00 0.00 N 0 +ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0 +ATOM 2635 O GLU E 334 14.331 26.131 3.608 0.51 3.21 O 0 +ATOM 2627 CB GLU E 333 15.915 22.401 5.926 0.00 0.00 C 0 +ATOM 2659 NH2 ARG E 336 17.338 26.295 4.591 0.52 3.28 N 0 +ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0 +ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0 +ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0 +ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0 +ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0 +ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0 +ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0 +ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0 +ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0 +ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0 +ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0 +ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0 +ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket4_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket4_vert.pqr index 264c2f3..e22d22a 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket4_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket4_vert.pqr @@ -4,36 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 4: -HEADER 0 - Pocket Score : 0.0820 -HEADER 1 - Drug Score : 0.0006 -HEADER 2 - Number of V. Vertices : 17 -HEADER 3 - Mean alpha-sphere radius : 3.6030 -HEADER 4 - Mean alpha-sphere SA : 0.4001 -HEADER 5 - Mean B-factor : 0.0000 -HEADER 6 - Hydrophobicity Score : 42.3636 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 114.7960 +HEADER 0 - Pocket Score : 0.1091 +HEADER 1 - Drug Score : 0.0011 +HEADER 2 - Number of V. Vertices : 22 +HEADER 3 - Mean alpha-sphere radius : 4.0522 +HEADER 4 - Mean alpha-sphere SA : 0.6054 +HEADER 5 - Mean B-factor : 0.4438 +HEADER 6 - Hydrophobicity Score : 8.8462 +HEADER 7 - Polarity Score : 8 +HEADER 8 - Volume Score : 4.2308 +HEADER 9 - Real volume (approximation) : 348.1119 HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 4.0000 -HEADER 12 - Number of apolar alpha sphere : 5 -HEADER 13 - Proportion of apolar alpha sphere : 0.2941 -ATOM 1 C STP 4 17.284 -3.003 -7.392 0.00 3.79 -ATOM 2 C STP 4 17.140 -3.037 -7.495 0.00 3.70 -ATOM 3 C STP 4 17.287 -2.942 -7.558 0.00 3.71 -ATOM 4 O STP 4 15.862 -3.114 -6.582 0.00 3.49 -ATOM 5 O STP 4 18.410 -1.869 -6.831 0.00 3.46 -ATOM 6 O STP 4 18.093 -1.568 -4.665 0.00 3.47 -ATOM 7 O STP 4 18.176 -2.391 -6.545 0.00 3.68 -ATOM 8 O STP 4 18.178 -1.260 -4.556 0.00 3.40 -ATOM 9 O STP 4 18.146 -1.324 -4.503 0.00 3.45 -ATOM 10 O STP 4 17.446 -3.009 -6.936 0.00 3.90 -ATOM 11 O STP 4 17.338 -2.967 -7.164 0.00 3.86 -ATOM 12 O STP 4 16.971 -3.071 -6.456 0.00 3.78 -ATOM 13 O STP 4 16.372 -3.033 -6.540 0.00 3.63 -ATOM 14 O STP 4 16.616 -2.342 -4.591 0.00 3.50 -ATOM 15 O STP 4 16.735 -2.388 -4.679 0.00 3.51 -ATOM 16 C STP 4 16.003 -2.925 -6.361 0.00 3.50 -ATOM 17 C STP 4 15.537 -2.940 -6.326 0.00 3.41 +HEADER 11 - Local hydrophobic density Score : 5.0000 +HEADER 12 - Number of apolar alpha sphere : 6 +HEADER 13 - Proportion of apolar alpha sphere : 0.2727 +ATOM 1 O STP 4 17.904 16.846 2.034 0.00 4.00 +ATOM 2 C STP 4 13.212 24.010 -0.223 0.00 3.56 +ATOM 3 O STP 4 13.590 24.333 -0.124 0.00 3.66 +ATOM 4 O STP 4 16.890 22.935 1.418 0.00 4.64 +ATOM 5 C STP 4 16.767 18.684 1.078 0.00 4.22 +ATOM 6 C STP 4 16.715 18.704 1.057 0.00 4.20 +ATOM 7 O STP 4 17.342 17.855 1.830 0.00 4.24 +ATOM 8 O STP 4 17.041 17.846 1.980 0.00 4.08 +ATOM 9 O STP 4 16.580 19.060 0.747 0.00 4.27 +ATOM 10 O STP 4 17.635 17.024 1.403 0.00 3.80 +ATOM 11 O STP 4 17.395 17.419 1.401 0.00 3.89 +ATOM 12 C STP 4 16.900 18.376 1.091 0.00 4.07 +ATOM 13 O STP 4 17.782 16.444 1.256 0.00 3.57 +ATOM 14 O STP 4 14.632 22.244 -1.461 0.00 3.60 +ATOM 15 O STP 4 14.379 23.675 -0.187 0.00 4.18 +ATOM 16 C STP 4 16.642 20.313 0.285 0.00 4.56 +ATOM 17 O STP 4 15.401 22.803 0.789 0.00 4.49 +ATOM 18 O STP 4 14.950 20.959 -0.498 0.00 4.03 +ATOM 19 O STP 4 16.062 19.544 -0.072 0.00 4.25 +ATOM 20 O STP 4 16.188 19.842 -0.177 0.00 4.42 +ATOM 21 C STP 4 16.044 18.633 0.739 0.00 3.73 +ATOM 22 O STP 4 15.502 19.054 -0.011 0.00 3.68 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket5_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket5_atm.pdb index 73e3889..9011712 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket5_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket5_atm.pdb @@ -3,34 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 5: -HEADER 0 - Pocket Score : 0.0798 -HEADER 1 - Drug Score : 0.0003 -HEADER 2 - Number of alpha spheres : 15 -HEADER 3 - Mean alpha-sphere radius : 3.6298 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583 -HEADER 5 - Mean B-factor of pocket residues : 0.0294 -HEADER 6 - Hydrophobicity Score : 19.9000 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.2000 -HEADER 9 - Pocket volume (Monte Carlo) : 111.6578 -HEADER 10 - Pocket volume (convex hull) : 2.3995 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 1.0000 -HEADER 13 - Number of apolar alpha sphere : 2 -HEADER 14 - Proportion of apolar alpha sphere : 0.1333 -ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0 -ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0 -ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0 -ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0 -ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0 -ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0 -ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0 -ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0 -ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0 -ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0 -ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0 -ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0 -ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0 -ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.0990 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of alpha spheres : 22 +HEADER 3 - Mean alpha-sphere radius : 3.8005 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4136 +HEADER 5 - Mean B-factor of pocket residues : 0.1988 +HEADER 6 - Hydrophobicity Score : 53.5556 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Amino Acid based volume Score : 4.6667 +HEADER 9 - Pocket volume (Monte Carlo) : 191.7486 +HEADER 10 - Pocket volume (convex hull) : 3.2029 +HEADER 11 - Charge Score : 1 +HEADER 12 - Local hydrophobic density Score : 0.0000 +HEADER 13 - Number of apolar alpha sphere : 1 +HEADER 14 - Proportion of apolar alpha sphere : 0.0455 +ATOM 683 O VAL E 98 -1.548 5.638 -10.652 0.00 0.00 O 0 +ATOM 751 O LEU E 106 -1.526 12.712 -7.346 0.53 5.36 O 0 +ATOM 669 O GLN E 96 -1.095 9.562 -12.379 0.38 8.57 O 0 +ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.44 7.66 N 0 +ATOM 744 CG LYS E 105 -3.554 7.695 -4.276 0.00 0.00 C 0 +ATOM 735 O VAL E 104 0.854 6.823 -5.094 0.68 2.14 O 0 +ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.59 1.07 O 0 +ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.62 2.14 O 0 +ATOM 743 CB LYS E 105 -2.683 8.936 -4.202 0.00 0.00 C 0 +ATOM 748 N LEU E 106 -0.319 10.587 -5.784 0.55 3.28 N 0 +ATOM 661 O LEU E 95 1.522 8.309 -10.196 0.39 1.07 O 0 +ATOM 695 N PHE E 100 -2.598 1.813 -8.277 0.00 0.00 N 0 +ATOM 688 CA ASN E 99 -2.921 3.314 -10.023 0.00 0.00 C 0 +ATOM 728 CB LEU E 103 1.213 2.937 -5.870 0.00 0.00 C 0 +ATOM 740 CA LYS E 105 -1.217 8.740 -4.554 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket5_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket5_vert.pqr index 18325de..aa430e6 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket5_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket5_vert.pqr @@ -4,34 +4,41 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 5: -HEADER 0 - Pocket Score : 0.0798 -HEADER 1 - Drug Score : 0.0003 -HEADER 2 - Number of V. Vertices : 15 -HEADER 3 - Mean alpha-sphere radius : 3.6298 -HEADER 4 - Mean alpha-sphere SA : 0.3583 -HEADER 5 - Mean B-factor : 0.0294 -HEADER 6 - Hydrophobicity Score : 19.9000 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 111.6578 -HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 1.0000 -HEADER 12 - Number of apolar alpha sphere : 2 -HEADER 13 - Proportion of apolar alpha sphere : 0.1333 -ATOM 1 O STP 5 15.640 11.395 -7.384 0.00 3.87 -ATOM 2 O STP 5 14.547 11.507 -5.506 0.00 3.47 -ATOM 3 C STP 5 15.133 11.716 -6.441 0.00 3.54 -ATOM 4 O STP 5 14.464 10.763 -5.571 0.00 3.51 -ATOM 5 O STP 5 14.467 10.370 -5.296 0.00 3.44 -ATOM 6 O STP 5 14.848 13.223 -6.639 0.00 3.50 -ATOM 7 O STP 5 15.418 12.203 -7.050 0.00 3.68 -ATOM 8 O STP 5 15.660 11.576 -7.445 0.00 3.87 -ATOM 9 O STP 5 16.047 11.948 -7.515 0.00 3.67 -ATOM 10 O STP 5 15.521 11.388 -7.841 0.00 3.75 -ATOM 11 O STP 5 15.570 11.317 -8.748 0.00 3.41 -ATOM 12 O STP 5 15.604 11.206 -7.376 0.00 3.86 -ATOM 13 O STP 5 15.544 11.122 -7.297 0.00 3.82 -ATOM 14 O STP 5 15.979 10.444 -7.233 0.00 3.55 -ATOM 15 C STP 5 15.792 10.270 -7.031 0.00 3.50 +HEADER 0 - Pocket Score : 0.0990 +HEADER 1 - Drug Score : 0.0002 +HEADER 2 - Number of V. Vertices : 22 +HEADER 3 - Mean alpha-sphere radius : 3.8005 +HEADER 4 - Mean alpha-sphere SA : 0.4136 +HEADER 5 - Mean B-factor : 0.1988 +HEADER 6 - Hydrophobicity Score : 53.5556 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Volume Score : 4.6667 +HEADER 9 - Real volume (approximation) : 191.7486 +HEADER 10 - Charge Score : 1 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 1 +HEADER 13 - Proportion of apolar alpha sphere : 0.0455 +ATOM 1 O STP 5 -3.903 9.091 -8.804 0.00 4.57 +ATOM 2 O STP 5 -3.754 8.992 -8.593 0.00 4.51 +ATOM 3 O STP 5 -2.044 6.009 -7.092 0.00 3.61 +ATOM 4 O STP 5 -2.612 5.104 -6.282 0.00 3.41 +ATOM 5 O STP 5 -2.076 5.517 -6.742 0.00 3.61 +ATOM 6 O STP 5 -1.785 5.216 -7.035 0.00 3.65 +ATOM 7 O STP 5 -3.701 8.983 -8.573 0.00 4.49 +ATOM 8 O STP 5 -3.246 8.932 -8.467 0.00 4.30 +ATOM 9 O STP 5 -1.423 9.628 -8.928 0.00 3.47 +ATOM 10 O STP 5 -2.819 9.025 -8.670 0.00 4.13 +ATOM 11 O STP 5 -1.924 8.885 -8.753 0.00 3.78 +ATOM 12 O STP 5 -1.997 4.980 -6.859 0.00 3.52 +ATOM 13 O STP 5 -1.773 5.141 -7.052 0.00 3.64 +ATOM 14 O STP 5 -1.816 5.091 -7.152 0.00 3.55 +ATOM 15 O STP 5 -1.491 5.021 -7.121 0.00 3.59 +ATOM 16 O STP 5 -1.417 4.986 -7.145 0.00 3.57 +ATOM 17 O STP 5 -1.425 4.982 -7.131 0.00 3.57 +ATOM 18 O STP 5 -2.908 8.645 -8.261 0.00 4.08 +ATOM 19 O STP 5 -1.967 6.532 -7.237 0.00 3.55 +ATOM 20 C STP 5 -2.911 8.402 -8.137 0.00 3.98 +ATOM 21 O STP 5 -1.038 7.720 -7.892 0.00 3.49 +ATOM 22 O STP 5 -1.266 8.004 -8.024 0.00 3.55 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket6_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket6_atm.pdb index 2631c94..b1175db 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket6_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket6_atm.pdb @@ -3,34 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 6: -HEADER 0 - Pocket Score : 0.0703 -HEADER 1 - Drug Score : 0.0002 -HEADER 2 - Number of alpha spheres : 16 -HEADER 3 - Mean alpha-sphere radius : 3.8767 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4246 -HEADER 5 - Mean B-factor of pocket residues : 0.2188 -HEADER 6 - Hydrophobicity Score : 53.5556 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Amino Acid based volume Score : 4.6667 -HEADER 9 - Pocket volume (Monte Carlo) : 193.5761 -HEADER 10 - Pocket volume (convex hull) : 3.0065 -HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 0.0000 -HEADER 13 - Number of apolar alpha sphere : 1 -HEADER 14 - Proportion of apolar alpha sphere : 0.0625 -ATOM 683 O VAL E 98 -1.548 5.638 -10.652 0.00 0.00 O 0 -ATOM 751 O LEU E 106 -1.526 12.712 -7.346 0.53 5.36 O 0 -ATOM 669 O GLN E 96 -1.095 9.562 -12.379 0.38 8.57 O 0 -ATOM 694 ND2 ASN E 99 -4.994 4.655 -8.679 0.38 7.66 N 0 -ATOM 744 CG LYS E 105 -3.554 7.695 -4.276 0.00 0.00 C 0 -ATOM 727 O LEU E 103 -0.468 4.251 -3.772 0.61 1.07 O 0 -ATOM 698 O PHE E 100 -2.637 1.775 -5.548 0.25 2.14 O 0 -ATOM 743 CB LYS E 105 -2.683 8.936 -4.202 0.00 0.00 C 0 -ATOM 748 N LEU E 106 -0.319 10.587 -5.784 0.55 3.28 N 0 -ATOM 661 O LEU E 95 1.522 8.309 -10.196 0.39 1.07 O 0 -ATOM 695 N PHE E 100 -2.598 1.813 -8.277 0.00 0.00 N 0 -ATOM 735 O VAL E 104 0.854 6.823 -5.094 0.68 2.14 O 0 -ATOM 728 CB LEU E 103 1.213 2.937 -5.870 0.00 0.00 C 0 -ATOM 740 CA LYS E 105 -1.217 8.740 -4.554 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.0820 +HEADER 1 - Drug Score : 0.0006 +HEADER 2 - Number of alpha spheres : 17 +HEADER 3 - Mean alpha-sphere radius : 3.6030 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4001 +HEADER 5 - Mean B-factor of pocket residues : 0.0000 +HEADER 6 - Hydrophobicity Score : 42.3636 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Amino Acid based volume Score : 4.0909 +HEADER 9 - Pocket volume (Monte Carlo) : 113.8652 +HEADER 10 - Pocket volume (convex hull) : 2.2427 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 4.0000 +HEADER 13 - Number of apolar alpha sphere : 5 +HEADER 14 - Proportion of apolar alpha sphere : 0.2941 +ATOM 1245 CA ARG E 165 14.814 -0.287 -8.335 0.00 0.00 C 0 +ATOM 1686 CB VAL E 219 17.393 -5.524 -10.220 0.00 0.00 C 0 +ATOM 1612 CD1 ILE E 209 20.583 -3.041 -9.258 0.00 0.00 C 0 +ATOM 1685 O VAL E 219 15.724 -6.452 -7.582 0.62 3.21 O 0 +ATOM 1688 CG2 VAL E 219 16.449 -4.471 -10.833 0.00 0.00 C 0 +ATOM 1695 OD1 ASP E 220 12.980 -3.453 -8.516 0.59 3.21 O 0 +ATOM 1729 CB ALA E 223 15.297 -5.551 -4.153 0.00 0.00 C 0 +ATOM 1247 O ARG E 165 15.996 0.577 -6.414 0.42 8.57 O 0 +ATOM 1583 CD2 LEU E 205 21.487 -1.300 -5.351 0.00 0.00 C 0 +ATOM 1534 O CYS E 199 20.416 0.681 -8.038 0.52 1.07 O 0 +ATOM 1567 O TYR E 204 19.201 -4.777 -3.931 0.42 3.21 O 0 +ATOM 1568 CB TYR E 204 18.169 -3.106 -1.552 0.00 0.00 C 0 +ATOM 1541 N THR E 201 20.126 1.181 -3.203 0.32 2.19 N 0 +ATOM 1538 CA GLY E 200 19.720 1.639 -5.452 0.00 0.00 C 0 +ATOM 1263 N LEU E 167 13.718 -0.744 -3.462 0.00 0.00 N 0 +ATOM 1246 C ARG E 165 14.898 0.347 -6.945 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket6_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket6_vert.pqr index 3515a14..fffe306 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket6_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket6_vert.pqr @@ -4,35 +4,36 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 6: -HEADER 0 - Pocket Score : 0.0703 -HEADER 1 - Drug Score : 0.0002 -HEADER 2 - Number of V. Vertices : 16 -HEADER 3 - Mean alpha-sphere radius : 3.8767 -HEADER 4 - Mean alpha-sphere SA : 0.4246 -HEADER 5 - Mean B-factor : 0.2188 -HEADER 6 - Hydrophobicity Score : 53.5556 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 193.5761 -HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 0.0000 -HEADER 12 - Number of apolar alpha sphere : 1 -HEADER 13 - Proportion of apolar alpha sphere : 0.0625 -ATOM 1 O STP 6 -3.903 9.091 -8.804 0.00 4.57 -ATOM 2 O STP 6 -3.754 8.992 -8.593 0.00 4.51 -ATOM 3 O STP 6 -2.612 5.104 -6.282 0.00 3.41 -ATOM 4 O STP 6 -3.701 8.983 -8.573 0.00 4.49 -ATOM 5 O STP 6 -3.246 8.932 -8.467 0.00 4.30 -ATOM 6 O STP 6 -1.423 9.628 -8.928 0.00 3.47 -ATOM 7 O STP 6 -2.819 9.025 -8.670 0.00 4.13 -ATOM 8 O STP 6 -1.924 8.885 -8.753 0.00 3.78 -ATOM 9 O STP 6 -1.491 5.021 -7.121 0.00 3.59 -ATOM 10 O STP 6 -1.417 4.986 -7.145 0.00 3.57 -ATOM 11 O STP 6 -1.425 4.982 -7.131 0.00 3.57 -ATOM 12 O STP 6 -2.908 8.645 -8.261 0.00 4.08 -ATOM 13 O STP 6 -1.967 6.532 -7.237 0.00 3.55 -ATOM 14 C STP 6 -2.911 8.402 -8.137 0.00 3.98 -ATOM 15 O STP 6 -1.038 7.720 -7.892 0.00 3.49 -ATOM 16 O STP 6 -1.266 8.004 -8.024 0.00 3.55 +HEADER 0 - Pocket Score : 0.0820 +HEADER 1 - Drug Score : 0.0006 +HEADER 2 - Number of V. Vertices : 17 +HEADER 3 - Mean alpha-sphere radius : 3.6030 +HEADER 4 - Mean alpha-sphere SA : 0.4001 +HEADER 5 - Mean B-factor : 0.0000 +HEADER 6 - Hydrophobicity Score : 42.3636 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Volume Score : 4.0909 +HEADER 9 - Real volume (approximation) : 113.8652 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 4.0000 +HEADER 12 - Number of apolar alpha sphere : 5 +HEADER 13 - Proportion of apolar alpha sphere : 0.2941 +ATOM 1 C STP 6 17.284 -3.003 -7.392 0.00 3.79 +ATOM 2 C STP 6 17.140 -3.037 -7.495 0.00 3.70 +ATOM 3 C STP 6 17.287 -2.942 -7.558 0.00 3.71 +ATOM 4 O STP 6 15.862 -3.114 -6.582 0.00 3.49 +ATOM 5 O STP 6 18.410 -1.869 -6.831 0.00 3.46 +ATOM 6 O STP 6 18.093 -1.568 -4.665 0.00 3.47 +ATOM 7 O STP 6 18.176 -2.391 -6.545 0.00 3.68 +ATOM 8 O STP 6 18.178 -1.260 -4.556 0.00 3.40 +ATOM 9 O STP 6 18.146 -1.324 -4.503 0.00 3.45 +ATOM 10 O STP 6 17.446 -3.009 -6.936 0.00 3.90 +ATOM 11 O STP 6 17.338 -2.967 -7.164 0.00 3.86 +ATOM 12 O STP 6 16.971 -3.071 -6.456 0.00 3.78 +ATOM 13 O STP 6 16.372 -3.033 -6.540 0.00 3.63 +ATOM 14 O STP 6 16.616 -2.342 -4.591 0.00 3.50 +ATOM 15 O STP 6 16.735 -2.388 -4.679 0.00 3.51 +ATOM 16 C STP 6 16.003 -2.925 -6.361 0.00 3.50 +ATOM 17 C STP 6 15.537 -2.940 -6.326 0.00 3.41 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket7_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket7_atm.pdb index dd6ec88..9bb7ace 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket7_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket7_atm.pdb @@ -3,44 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 7: -HEADER 0 - Pocket Score : 0.0574 -HEADER 1 - Drug Score : 0.0006 -HEADER 2 - Number of alpha spheres : 19 -HEADER 3 - Mean alpha-sphere radius : 4.0883 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6055 -HEADER 5 - Mean B-factor of pocket residues : 0.4633 -HEADER 6 - Hydrophobicity Score : 8.8462 -HEADER 7 - Polarity Score : 8 -HEADER 8 - Amino Acid based volume Score : 4.2308 -HEADER 9 - Pocket volume (Monte Carlo) : 342.0850 -HEADER 10 - Pocket volume (convex hull) : 11.1916 +HEADER 0 - Pocket Score : 0.0798 +HEADER 1 - Drug Score : 0.0003 +HEADER 2 - Number of alpha spheres : 15 +HEADER 3 - Mean alpha-sphere radius : 3.6298 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.3583 +HEADER 5 - Mean B-factor of pocket residues : 0.0294 +HEADER 6 - Hydrophobicity Score : 19.9000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Amino Acid based volume Score : 4.2000 +HEADER 9 - Pocket volume (Monte Carlo) : 111.7776 +HEADER 10 - Pocket volume (convex hull) : 2.3995 HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 4.0000 -HEADER 13 - Number of apolar alpha sphere : 5 -HEADER 14 - Proportion of apolar alpha sphere : 0.2632 -ATOM 309 O GLY E 52 18.223 12.904 1.426 0.00 0.00 O 0 -ATOM 330 O GLY E 55 14.729 14.598 1.098 0.00 0.00 O 0 -ATOM 304 OG1 THR E 51 15.944 14.681 4.769 0.00 0.00 O 0 -ATOM 521 NZ LYS E 78 20.649 16.599 -0.867 0.21 4.37 N 0 -ATOM 340 NH1 ARG E 56 14.550 20.184 4.336 0.00 0.00 N 0 -ATOM 2635 O GLU E 334 14.331 26.131 3.608 0.51 3.21 O 0 -ATOM 2627 CB GLU E 333 15.915 22.401 5.926 0.00 0.00 C 0 -ATOM 2659 NH2 ARG E 336 17.338 26.295 4.591 0.52 3.28 N 0 -ATOM 329 C GLY E 55 14.286 15.376 0.253 0.00 0.00 C 0 -ATOM 328 CA GLY E 55 14.897 15.583 -1.082 0.00 0.00 C 0 -ATOM 520 CE LYS E 78 19.997 17.773 -1.474 0.00 0.00 C 0 -ATOM 335 CB ARG E 56 13.027 17.288 2.478 0.00 0.00 C 0 -ATOM 2631 OE2 GLU E 333 16.987 19.040 5.884 0.00 0.00 O 0 -ATOM 319 O PHE E 54 17.192 16.071 -2.246 0.00 0.00 O 0 -ATOM 830 OD1 ASN E 115 14.070 24.389 -4.295 0.00 0.00 O 0 -ATOM 487 N ASP E 75 15.327 20.402 -4.473 0.00 0.00 N 0 -ATOM 491 CB ASP E 75 17.237 21.958 -3.927 0.00 0.00 C 0 -ATOM 477 CG2 ILE E 73 11.117 21.494 -1.628 0.00 0.00 C 0 -ATOM 2648 CD1 ILE E 335 11.727 24.114 3.014 0.00 0.00 C 0 -ATOM 831 ND2 ASN E 115 12.293 25.406 -3.370 0.55 1.09 N 0 -ATOM 337 CD ARG E 56 12.800 19.652 2.652 0.00 0.00 C 0 -ATOM 474 O ILE E 73 12.604 18.077 -2.062 0.72 2.14 O 0 -ATOM 331 N ARG E 56 13.263 16.163 0.423 0.00 0.00 N 0 -ATOM 336 CG ARG E 56 12.385 18.520 1.875 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 1.0000 +HEADER 13 - Number of apolar alpha sphere : 2 +HEADER 14 - Proportion of apolar alpha sphere : 0.1333 +ATOM 321 CG PHE E 54 17.995 12.178 -4.417 0.00 0.00 C 0 +ATOM 569 OE1 GLN E 84 18.789 10.413 -9.405 0.00 0.00 O 0 +ATOM 323 CD2 PHE E 54 17.672 10.850 -4.138 0.00 0.00 C 0 +ATOM 628 OE1 GLU E 91 11.799 11.798 -7.613 0.61 4.29 O 0 +ATOM 320 CB PHE E 54 17.100 13.280 -3.954 0.00 0.00 C 0 +ATOM 470 NZ LYS E 72 11.886 11.415 -3.274 0.62 1.09 N 0 +ATOM 1421 CA GLY E 186 12.913 8.374 -7.628 0.00 0.00 C 0 +ATOM 1407 OD1 ASP E 184 12.373 7.897 -4.139 0.00 0.00 O 0 +ATOM 603 OG1 THR E 88 14.838 14.429 -9.929 0.79 2.14 O 0 +ATOM 485 CD1 LEU E 74 13.945 15.900 -4.565 0.00 0.00 C 0 +ATOM 566 CB GLN E 84 18.752 13.052 -9.731 0.00 0.00 C 0 +ATOM 1423 O GLY E 186 14.353 8.217 -9.471 0.00 0.00 O 0 +ATOM 592 CB HIS E 87 16.234 9.885 -11.768 0.00 0.00 C 0 +ATOM 1432 CE1 PHE E 187 17.677 7.326 -7.166 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket7_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket7_vert.pqr index 5cd2f5b..679c3b0 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket7_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket7_vert.pqr @@ -4,38 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 7: -HEADER 0 - Pocket Score : 0.0574 -HEADER 1 - Drug Score : 0.0006 -HEADER 2 - Number of V. Vertices : 19 -HEADER 3 - Mean alpha-sphere radius : 4.0883 -HEADER 4 - Mean alpha-sphere SA : 0.6055 -HEADER 5 - Mean B-factor : 0.4633 -HEADER 6 - Hydrophobicity Score : 8.8462 -HEADER 7 - Polarity Score : 8 -HEADER 8 - Volume Score : 4.2308 -HEADER 9 - Real volume (approximation) : 342.0850 +HEADER 0 - Pocket Score : 0.0798 +HEADER 1 - Drug Score : 0.0003 +HEADER 2 - Number of V. Vertices : 15 +HEADER 3 - Mean alpha-sphere radius : 3.6298 +HEADER 4 - Mean alpha-sphere SA : 0.3583 +HEADER 5 - Mean B-factor : 0.0294 +HEADER 6 - Hydrophobicity Score : 19.9000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Volume Score : 4.2000 +HEADER 9 - Real volume (approximation) : 111.7776 HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 4.0000 -HEADER 12 - Number of apolar alpha sphere : 5 -HEADER 13 - Proportion of apolar alpha sphere : 0.2632 -ATOM 1 O STP 7 17.904 16.846 2.034 0.00 4.00 -ATOM 2 O STP 7 16.890 22.935 1.418 0.00 4.64 -ATOM 3 C STP 7 16.767 18.684 1.078 0.00 4.22 -ATOM 4 C STP 7 16.715 18.704 1.057 0.00 4.20 -ATOM 5 O STP 7 17.342 17.855 1.830 0.00 4.24 -ATOM 6 O STP 7 17.041 17.846 1.980 0.00 4.08 -ATOM 7 O STP 7 16.580 19.060 0.747 0.00 4.27 -ATOM 8 O STP 7 17.635 17.024 1.403 0.00 3.80 -ATOM 9 O STP 7 17.395 17.419 1.401 0.00 3.89 -ATOM 10 C STP 7 16.900 18.376 1.091 0.00 4.07 -ATOM 11 O STP 7 17.782 16.444 1.256 0.00 3.57 -ATOM 12 O STP 7 14.632 22.244 -1.461 0.00 3.60 -ATOM 13 O STP 7 14.379 23.675 -0.187 0.00 4.18 -ATOM 14 C STP 7 16.642 20.313 0.285 0.00 4.56 -ATOM 15 O STP 7 15.401 22.803 0.789 0.00 4.49 -ATOM 16 O STP 7 14.950 20.959 -0.498 0.00 4.03 -ATOM 17 O STP 7 16.188 19.842 -0.177 0.00 4.42 -ATOM 18 C STP 7 16.044 18.633 0.739 0.00 3.73 -ATOM 19 O STP 7 15.502 19.054 -0.011 0.00 3.68 +HEADER 11 - Local hydrophobic density Score : 1.0000 +HEADER 12 - Number of apolar alpha sphere : 2 +HEADER 13 - Proportion of apolar alpha sphere : 0.1333 +ATOM 1 O STP 7 15.640 11.395 -7.384 0.00 3.87 +ATOM 2 O STP 7 14.547 11.507 -5.506 0.00 3.47 +ATOM 3 C STP 7 15.133 11.716 -6.441 0.00 3.54 +ATOM 4 O STP 7 14.464 10.763 -5.571 0.00 3.51 +ATOM 5 O STP 7 14.467 10.370 -5.296 0.00 3.44 +ATOM 6 O STP 7 14.848 13.223 -6.639 0.00 3.50 +ATOM 7 O STP 7 15.418 12.203 -7.050 0.00 3.68 +ATOM 8 O STP 7 15.660 11.576 -7.445 0.00 3.87 +ATOM 9 O STP 7 16.047 11.948 -7.515 0.00 3.67 +ATOM 10 O STP 7 15.521 11.388 -7.841 0.00 3.75 +ATOM 11 O STP 7 15.570 11.317 -8.748 0.00 3.41 +ATOM 12 O STP 7 15.604 11.206 -7.376 0.00 3.86 +ATOM 13 O STP 7 15.544 11.122 -7.297 0.00 3.82 +ATOM 14 O STP 7 15.979 10.444 -7.233 0.00 3.55 +ATOM 15 C STP 7 15.792 10.270 -7.031 0.00 3.50 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket8_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket8_atm.pdb index eddec8b..a64c95f 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket8_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket8_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2823 HEADER 6 - Hydrophobicity Score : 61.3000 HEADER 7 - Polarity Score : 3 HEADER 8 - Amino Acid based volume Score : 5.2000 -HEADER 9 - Pocket volume (Monte Carlo) : 257.2564 +HEADER 9 - Pocket volume (Monte Carlo) : 254.0818 HEADER 10 - Pocket volume (convex hull) : 20.1196 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/1ATP_out/pockets/pocket8_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket8_vert.pqr index b84c53a..09ec9d6 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket8_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket8_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2823 HEADER 6 - Hydrophobicity Score : 61.3000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.2000 -HEADER 9 - Real volume (approximation) : 257.2564 +HEADER 9 - Real volume (approximation) : 254.0818 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/1ATP_out/pockets/pocket9_atm.pdb b/tests/reference_output/1ATP_out/pockets/pocket9_atm.pdb index 8e08610..a7b51be 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket9_atm.pdb +++ b/tests/reference_output/1ATP_out/pockets/pocket9_atm.pdb @@ -3,35 +3,39 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 9: -HEADER 0 - Pocket Score : 0.0334 -HEADER 1 - Drug Score : 0.0002 +HEADER 0 - Pocket Score : 0.0405 +HEADER 1 - Drug Score : 0.0006 HEADER 2 - Number of alpha spheres : 16 -HEADER 3 - Mean alpha-sphere radius : 3.7458 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5051 -HEADER 5 - Mean B-factor of pocket residues : 0.4085 -HEADER 6 - Hydrophobicity Score : -5.1429 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 184.6181 -HEADER 10 - Pocket volume (convex hull) : 4.4609 -HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 0.0000 -HEADER 13 - Number of apolar alpha sphere : 1 -HEADER 14 - Proportion of apolar alpha sphere : 0.0625 -ATOM 2662 C VAL E 337 13.234 31.795 -3.685 0.00 0.00 C 0 -HETATM 2667 N SEP E 338 13.942 31.735 -4.796 0.00 0.00 N 0 -ATOM 2653 CB ARG E 336 14.890 29.572 0.417 0.00 0.00 C 0 -ATOM 2652 O ARG E 336 14.020 28.429 -2.226 0.67 4.29 O 0 -ATOM 2663 O VAL E 337 13.186 32.790 -2.978 0.25 9.64 O 0 -HETATM 2674 O1P SEP E 338 18.260 33.001 -4.713 0.00 0.00 O 0 -ATOM 511 OE1 GLN E 77 21.116 27.144 -6.918 0.74 4.29 O 0 -ATOM 2707 CG LYS E 342 18.487 28.736 -9.104 0.00 0.00 C 0 -ATOM 822 CB SER E 114 14.315 27.704 -5.595 0.00 0.00 C 0 -ATOM 2710 NZ LYS E 342 20.125 30.313 -7.353 0.64 2.19 N 0 -ATOM 494 OD2 ASP E 75 17.923 24.273 -3.807 0.00 0.00 O 0 -ATOM 823 OG SER E 114 14.411 29.102 -5.655 0.64 2.14 O 0 -HETATM 2669 CB SEP E 338 15.948 32.307 -6.020 0.00 0.00 C 0 -ATOM 509 CG GLN E 77 20.051 25.351 -8.083 0.00 0.00 C 0 -ATOM 821 O SER E 114 14.639 24.948 -6.617 0.00 0.00 O 0 +HEADER 3 - Mean alpha-sphere radius : 3.8663 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6124 +HEADER 5 - Mean B-factor of pocket residues : 0.3315 +HEADER 6 - Hydrophobicity Score : 9.7000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Amino Acid based volume Score : 3.5000 +HEADER 9 - Pocket volume (Monte Carlo) : 265.1693 +HEADER 10 - Pocket volume (convex hull) : 12.1248 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 6.0000 +HEADER 13 - Number of apolar alpha sphere : 7 +HEADER 14 - Proportion of apolar alpha sphere : 0.4375 +ATOM 434 CD2 HIS E 68 -4.370 16.956 8.208 0.00 0.00 C 0 +ATOM 418 O GLY E 66 -7.767 19.132 6.362 0.14 7.50 O 0 +ATOM 425 OD1 ASN E 67 -8.955 16.520 3.549 0.00 0.00 O 0 +ATOM 2530 CB PRO E 321 -6.517 14.426 10.771 0.00 0.00 C 0 +ATOM 427 N HIS E 68 -4.661 17.016 4.850 0.00 0.00 N 0 +ATOM 431 CB HIS E 68 -2.770 16.341 6.300 0.00 0.00 C 0 +ATOM 430 O HIS E 68 -3.452 15.333 3.304 0.00 0.00 O 0 +ATOM 420 CA ASN E 67 -6.657 18.056 4.121 0.00 0.00 C 0 +ATOM 2533 N GLY E 322 -3.195 14.519 11.020 0.00 0.00 N 0 +ATOM 891 CD2 TYR E 122 -0.618 12.346 7.159 0.00 0.00 C 0 +ATOM 2512 CZ PHE E 318 -4.685 10.281 11.468 0.00 0.00 C 0 +ATOM 2527 CA PRO E 321 -5.396 13.768 11.582 0.00 0.00 C 0 +ATOM 884 N TYR E 122 -0.887 11.623 2.511 0.00 0.00 N 0 +ATOM 887 O TYR E 122 -1.382 9.668 4.729 0.42 5.36 O 0 +ATOM 880 CG GLU E 121 -3.212 9.733 0.513 0.00 0.00 C 0 +ATOM 888 CB TYR E 122 -0.420 12.529 4.688 0.00 0.00 C 0 +ATOM 1344 NE2 GLN E 176 -5.655 7.996 8.723 0.00 0.00 N 0 +ATOM 907 CB ALA E 124 -0.748 8.672 9.338 0.00 0.00 C 0 +ATOM 2511 CE2 PHE E 318 -3.352 10.649 11.639 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/1ATP_out/pockets/pocket9_vert.pqr b/tests/reference_output/1ATP_out/pockets/pocket9_vert.pqr index 749c487..ab1b58a 100644 --- a/tests/reference_output/1ATP_out/pockets/pocket9_vert.pqr +++ b/tests/reference_output/1ATP_out/pockets/pocket9_vert.pqr @@ -4,35 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 9: -HEADER 0 - Pocket Score : 0.0334 -HEADER 1 - Drug Score : 0.0002 +HEADER 0 - Pocket Score : 0.0405 +HEADER 1 - Drug Score : 0.0006 HEADER 2 - Number of V. Vertices : 16 -HEADER 3 - Mean alpha-sphere radius : 3.7458 -HEADER 4 - Mean alpha-sphere SA : 0.5051 -HEADER 5 - Mean B-factor : 0.4085 -HEADER 6 - Hydrophobicity Score : -5.1429 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 184.6181 -HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 0.0000 -HEADER 12 - Number of apolar alpha sphere : 1 -HEADER 13 - Proportion of apolar alpha sphere : 0.0625 -ATOM 1 O STP 9 16.399 30.997 -2.408 0.00 3.51 -ATOM 2 O STP 9 16.378 31.564 -2.092 0.00 3.53 -ATOM 3 O STP 9 16.438 31.064 -2.387 0.00 3.53 -ATOM 4 O STP 9 17.895 28.085 -5.613 0.00 3.60 -ATOM 5 O STP 9 18.864 28.710 -3.265 0.00 4.57 -ATOM 6 O STP 9 17.852 28.163 -5.642 0.00 3.57 -ATOM 7 O STP 9 17.748 28.256 -3.638 0.00 3.99 -ATOM 8 O STP 9 18.340 28.694 -3.618 0.00 4.44 -ATOM 9 O STP 9 17.987 28.173 -5.180 0.00 3.72 -ATOM 10 O STP 9 18.227 28.380 -4.224 0.00 4.14 -ATOM 11 O STP 9 18.119 28.193 -4.507 0.00 3.99 -ATOM 12 O STP 9 16.692 30.260 -3.367 0.00 3.43 -ATOM 13 O STP 9 17.772 29.567 -4.909 0.00 3.47 -ATOM 14 C STP 9 17.710 27.065 -6.133 0.00 3.50 -ATOM 15 O STP 9 17.725 26.987 -6.025 0.00 3.51 -ATOM 16 O STP 9 17.545 26.715 -6.183 0.00 3.43 +HEADER 3 - Mean alpha-sphere radius : 3.8663 +HEADER 4 - Mean alpha-sphere SA : 0.6124 +HEADER 5 - Mean B-factor : 0.3315 +HEADER 6 - Hydrophobicity Score : 9.7000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Volume Score : 3.5000 +HEADER 9 - Real volume (approximation) : 265.1693 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 6.0000 +HEADER 12 - Number of apolar alpha sphere : 7 +HEADER 13 - Proportion of apolar alpha sphere : 0.4375 +ATOM 1 O STP 9 -7.764 15.242 7.103 0.00 3.96 +ATOM 2 C STP 9 -5.783 13.019 6.568 0.00 4.49 +ATOM 3 O STP 9 -5.788 12.752 6.449 0.00 4.69 +ATOM 4 O STP 9 -7.309 14.474 6.726 0.00 4.12 +ATOM 5 O STP 9 -7.432 15.466 6.755 0.00 3.70 +ATOM 6 O STP 9 -7.395 15.658 6.560 0.00 3.50 +ATOM 7 C STP 9 -4.485 12.252 8.033 0.00 3.97 +ATOM 8 C STP 9 -4.567 13.020 7.587 0.00 3.99 +ATOM 9 C STP 9 -4.565 12.978 7.571 0.00 4.02 +ATOM 10 O STP 9 -4.654 11.597 3.673 0.00 3.94 +ATOM 11 O STP 9 -3.791 12.064 4.278 0.00 3.43 +ATOM 12 O STP 9 -4.242 12.235 5.610 0.00 3.94 +ATOM 13 O STP 9 -3.273 10.191 7.558 0.00 3.44 +ATOM 14 C STP 9 -4.073 12.143 8.369 0.00 3.67 +ATOM 15 C STP 9 -3.693 10.881 8.123 0.00 3.54 +ATOM 16 C STP 9 -3.402 10.565 8.181 0.00 3.46 TER END diff --git a/tests/reference_output/3LKF_out/3LKF_info.txt b/tests/reference_output/3LKF_out/3LKF_info.txt index 7ac1807..0d43d28 100644 --- a/tests/reference_output/3LKF_out/3LKF_info.txt +++ b/tests/reference_output/3LKF_out/3LKF_info.txt @@ -5,7 +5,7 @@ Pocket 1 : Total SASA : 37.578 Polar SASA : 19.463 Apolar SASA : 18.114 - Volume : 329.709 + Volume : 315.751 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.847 Mean alp. sph. solvent access : 0.503 @@ -26,7 +26,7 @@ Pocket 2 : Total SASA : 67.280 Polar SASA : 41.920 Apolar SASA : 25.360 - Volume : 201.857 + Volume : 201.205 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.459 @@ -47,7 +47,7 @@ Pocket 3 : Total SASA : 195.469 Polar SASA : 100.066 Apolar SASA : 95.403 - Volume : 504.162 + Volume : 498.707 Mean local hydrophobic density : 16.000 Mean alpha sphere radius : 3.787 Mean alp. sph. solvent access : 0.472 @@ -68,7 +68,7 @@ Pocket 4 : Total SASA : 107.744 Polar SASA : 59.439 Apolar SASA : 48.305 - Volume : 374.309 + Volume : 376.731 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.890 Mean alp. sph. solvent access : 0.605 @@ -89,7 +89,7 @@ Pocket 5 : Total SASA : 138.906 Polar SASA : 86.978 Apolar SASA : 51.928 - Volume : 438.419 + Volume : 439.522 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.118 Mean alp. sph. solvent access : 0.538 @@ -110,7 +110,7 @@ Pocket 6 : Total SASA : 71.624 Polar SASA : 26.941 Apolar SASA : 44.682 - Volume : 309.025 + Volume : 311.218 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.817 Mean alp. sph. solvent access : 0.520 @@ -131,7 +131,7 @@ Pocket 7 : Total SASA : 76.071 Polar SASA : 28.974 Apolar SASA : 47.098 - Volume : 226.478 + Volume : 225.552 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.819 Mean alp. sph. solvent access : 0.584 @@ -146,13 +146,34 @@ Pocket 7 : Flexibility : 0.222 Pocket 8 : + Score : 0.105 + Druggability Score : 0.000 + Number of Alpha Spheres : 16 + Total SASA : 86.706 + Polar SASA : 58.930 + Apolar SASA : 27.775 + Volume : 265.120 + Mean local hydrophobic density : 2.000 + Mean alpha sphere radius : 3.784 + Mean alp. sph. solvent access : 0.529 + Apolar alpha sphere proportion : 0.188 + Hydrophobicity score: 23.556 + Volume score: 3.556 + Polarity score: 5 + Charge score : -2 + Proportion of polar atoms: 50.000 + Alpha sphere density : 3.471 + Cent. of mass - Alpha Sphere max dist: 6.890 + Flexibility : 0.276 + +Pocket 9 : Score : 0.104 Druggability Score : 0.001 Number of Alpha Spheres : 32 Total SASA : 125.829 Polar SASA : 65.448 Apolar SASA : 60.381 - Volume : 365.429 + Volume : 368.361 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.967 Mean alp. sph. solvent access : 0.481 @@ -166,14 +187,14 @@ Pocket 8 : Cent. of mass - Alpha Sphere max dist: 7.739 Flexibility : 0.218 -Pocket 9 : +Pocket 10 : Score : 0.094 Druggability Score : 0.008 Number of Alpha Spheres : 15 Total SASA : 74.562 Polar SASA : 34.552 Apolar SASA : 40.010 - Volume : 233.989 + Volume : 234.361 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.804 Mean alp. sph. solvent access : 0.500 @@ -187,14 +208,14 @@ Pocket 9 : Cent. of mass - Alpha Sphere max dist: 6.539 Flexibility : 0.137 -Pocket 10 : +Pocket 11 : Score : 0.093 Druggability Score : 0.034 Number of Alpha Spheres : 20 Total SASA : 83.473 Polar SASA : 39.998 Apolar SASA : 43.475 - Volume : 273.208 + Volume : 274.116 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.883 Mean alp. sph. solvent access : 0.458 @@ -208,14 +229,14 @@ Pocket 10 : Cent. of mass - Alpha Sphere max dist: 6.731 Flexibility : 0.321 -Pocket 11 : +Pocket 12 : Score : 0.079 Druggability Score : 0.000 Number of Alpha Spheres : 15 Total SASA : 60.910 Polar SASA : 27.096 Apolar SASA : 33.814 - Volume : 176.071 + Volume : 181.633 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.864 Mean alp. sph. solvent access : 0.533 @@ -229,14 +250,14 @@ Pocket 11 : Cent. of mass - Alpha Sphere max dist: 4.890 Flexibility : 0.273 -Pocket 12 : +Pocket 13 : Score : 0.071 Druggability Score : 0.302 Number of Alpha Spheres : 19 Total SASA : 90.910 Polar SASA : 18.215 Apolar SASA : 72.695 - Volume : 235.273 + Volume : 233.424 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.826 Mean alp. sph. solvent access : 0.478 @@ -250,14 +271,14 @@ Pocket 12 : Cent. of mass - Alpha Sphere max dist: 6.574 Flexibility : 0.250 -Pocket 13 : +Pocket 14 : Score : 0.054 Druggability Score : 0.001 Number of Alpha Spheres : 18 Total SASA : 94.280 Polar SASA : 60.466 Apolar SASA : 33.814 - Volume : 301.445 + Volume : 304.956 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.970 Mean alp. sph. solvent access : 0.716 @@ -271,14 +292,14 @@ Pocket 13 : Cent. of mass - Alpha Sphere max dist: 7.859 Flexibility : 0.320 -Pocket 14 : +Pocket 15 : Score : 0.054 Druggability Score : 0.004 Number of Alpha Spheres : 16 Total SASA : 71.010 Polar SASA : 43.235 Apolar SASA : 27.775 - Volume : 186.897 + Volume : 183.041 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.889 Mean alp. sph. solvent access : 0.483 @@ -292,14 +313,14 @@ Pocket 14 : Cent. of mass - Alpha Sphere max dist: 4.830 Flexibility : 0.644 -Pocket 15 : +Pocket 16 : Score : 0.051 Druggability Score : 0.001 Number of Alpha Spheres : 16 Total SASA : 64.813 Polar SASA : 33.414 Apolar SASA : 31.398 - Volume : 196.985 + Volume : 205.875 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.110 Mean alp. sph. solvent access : 0.690 @@ -313,14 +334,14 @@ Pocket 15 : Cent. of mass - Alpha Sphere max dist: 5.121 Flexibility : 0.437 -Pocket 16 : +Pocket 17 : Score : 0.020 Druggability Score : 0.000 Number of Alpha Spheres : 19 Total SASA : 101.127 Polar SASA : 93.881 Apolar SASA : 7.246 - Volume : 347.165 + Volume : 349.596 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.997 Mean alp. sph. solvent access : 0.473 @@ -334,14 +355,14 @@ Pocket 16 : Cent. of mass - Alpha Sphere max dist: 6.209 Flexibility : 0.188 -Pocket 17 : +Pocket 18 : Score : 0.001 Druggability Score : 0.002 Number of Alpha Spheres : 17 Total SASA : 77.103 Polar SASA : 39.666 Apolar SASA : 37.436 - Volume : 162.050 + Volume : 162.604 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.590 diff --git a/tests/reference_output/3LKF_out/3LKF_out.pdb b/tests/reference_output/3LKF_out/3LKF_out.pdb index e9687f5..74a306d 100644 --- a/tests/reference_output/3LKF_out/3LKF_out.pdb +++ b/tests/reference_output/3LKF_out/3LKF_out.pdb @@ -143,7 +143,7 @@ ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0 ATOM 143 CG LYS A 20 17.130 32.187 70.050 0.00 0.00 C 0 ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0 ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0 -ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.00 0.00 N 0 +ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.63 7.66 N 0 ATOM 147 N THR A 21 14.447 30.620 69.581 0.00 0.00 N 0 ATOM 148 CA THR A 21 13.113 30.964 70.057 0.00 0.00 C 0 ATOM 149 C THR A 21 13.145 30.919 71.580 0.00 0.00 C 0 @@ -270,7 +270,7 @@ ATOM 269 CA THR A 37 16.079 29.854 75.016 0.00 0.00 C 0 ATOM 270 C THR A 37 16.585 28.627 74.259 0.00 0.00 C 0 ATOM 271 O THR A 37 17.609 28.037 74.608 0.00 0.00 O 0 ATOM 272 CB THR A 37 17.156 30.938 75.053 0.00 0.00 C 0 -ATOM 273 OG1 THR A 37 16.690 32.032 75.855 0.00 0.00 O 0 +ATOM 273 OG1 THR A 37 16.690 32.032 75.855 0.57 7.50 O 0 ATOM 274 CG2 THR A 37 17.431 31.466 73.653 0.00 0.00 C 0 ATOM 275 N PHE A 38 15.815 28.227 73.254 0.00 0.00 N 0 ATOM 276 CA PHE A 38 16.140 27.072 72.422 0.00 0.00 C 0 @@ -353,7 +353,7 @@ ATOM 352 CD2 TYR A 46 26.452 17.029 64.464 0.00 0.00 C 0 ATOM 353 CE1 TYR A 46 28.034 14.749 64.545 0.00 0.00 C 0 ATOM 354 CE2 TYR A 46 26.646 16.369 65.660 0.00 0.00 C 0 ATOM 355 CZ TYR A 46 27.440 15.234 65.696 0.00 0.00 C 0 -ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.47 7.50 O 0 +ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.58 9.64 O 0 ATOM 357 N ASP A 47 25.697 14.442 60.947 0.00 0.00 N 0 ATOM 358 CA ASP A 47 24.560 13.539 60.875 0.00 0.00 C 0 ATOM 359 C ASP A 47 23.609 13.585 62.072 0.00 0.00 C 0 @@ -757,7 +757,7 @@ ATOM 756 O ASP A 98 24.435 18.785 77.576 0.00 0.00 O 0 ATOM 757 CB ASP A 98 27.376 18.200 76.002 0.00 0.00 C 0 ATOM 758 CG ASP A 98 28.185 17.188 75.201 0.00 0.00 C 0 ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0 -ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.65 7.50 O 0 +ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.69 7.50 O 0 ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0 ATOM 762 CA TYR A 99 25.761 20.346 79.495 0.00 0.00 C 0 ATOM 763 C TYR A 99 26.795 21.162 80.237 0.00 0.00 C 0 @@ -797,16 +797,16 @@ ATOM 796 C ASN A 103 30.884 19.982 88.407 0.00 0.00 C 0 ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0 ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0 ATOM 799 CG ASN A 103 33.505 18.244 87.864 0.00 0.00 C 0 -ATOM 800 OD1 ASN A 103 34.537 18.609 88.427 0.64 9.64 O 0 +ATOM 800 OD1 ASN A 103 34.537 18.609 88.427 0.35 9.64 O 0 ATOM 801 ND2 ASN A 103 32.990 17.026 88.032 0.00 0.00 N 0 ATOM 802 N GLN A 104 31.061 19.376 89.585 0.00 0.00 N 0 ATOM 803 CA GLN A 104 30.805 20.026 90.877 0.00 0.00 C 0 ATOM 804 C GLN A 104 31.590 21.329 90.939 0.00 0.00 C 0 -ATOM 805 O GLN A 104 32.744 21.383 90.493 0.64 5.36 O 0 +ATOM 805 O GLN A 104 32.744 21.383 90.493 0.68 5.36 O 0 ATOM 806 CB GLN A 104 31.234 19.094 92.009 0.00 0.00 C 0 ATOM 807 CG GLN A 104 30.907 19.611 93.396 0.00 0.00 C 0 ATOM 808 CD GLN A 104 31.281 18.614 94.454 0.00 0.00 C 0 -ATOM 809 OE1 GLN A 104 32.301 18.761 95.125 0.72 6.43 O 0 +ATOM 809 OE1 GLN A 104 32.301 18.761 95.125 0.72 9.64 O 0 ATOM 810 NE2 GLN A 104 30.490 17.563 94.578 0.00 0.00 N 0 ATOM 811 N ASN A 105 30.998 22.362 91.533 0.00 0.00 N 0 ATOM 812 CA ASN A 105 31.633 23.679 91.572 0.00 0.00 C 0 @@ -934,7 +934,7 @@ ATOM 933 O GLY A 119 30.672 17.268 63.404 0.50 8.57 O 0 ATOM 934 N GLY A 120 30.149 19.254 64.341 0.00 0.00 N 0 ATOM 935 CA GLY A 120 29.505 18.663 65.507 0.00 0.00 C 0 ATOM 936 C GLY A 120 30.156 18.622 66.875 0.00 0.00 C 0 -ATOM 937 O GLY A 120 29.502 18.222 67.822 0.56 4.29 O 0 +ATOM 937 O GLY A 120 29.502 18.222 67.822 0.66 4.29 O 0 ATOM 938 N ASP A 121 31.401 19.063 66.994 0.45 1.09 N 0 ATOM 939 CA ASP A 121 32.125 19.017 68.266 0.00 0.00 C 0 ATOM 940 C ASP A 121 31.639 20.022 69.315 0.00 0.00 C 0 @@ -1590,7 +1590,7 @@ ATOM 1589 CB GLN A 210 18.131 39.456 106.169 0.00 0.00 C 0 ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0 ATOM 1591 CD GLN A 210 15.739 39.087 105.571 0.00 0.00 C 0 ATOM 1592 OE1 GLN A 210 15.747 39.019 104.339 0.00 0.00 O 0 -ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.76 7.66 N 0 +ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.48 7.66 N 0 ATOM 1594 N HIS A 211 21.198 40.457 106.203 0.76 1.09 N 0 ATOM 1595 CA HIS A 211 22.351 40.866 105.416 0.00 0.00 C 0 ATOM 1596 C HIS A 211 23.594 40.057 105.732 0.00 0.00 C 0 @@ -1752,7 +1752,7 @@ ATOM 1751 CA SER A 230 20.973 15.610 70.044 0.00 0.00 C 0 ATOM 1752 C SER A 230 19.831 14.767 69.431 0.00 0.00 C 0 ATOM 1753 O SER A 230 19.189 13.982 70.131 0.79 1.07 O 0 ATOM 1754 CB SER A 230 22.236 14.763 70.207 0.00 0.00 C 0 -ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.54 2.14 O 0 +ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.66 1.07 O 0 ATOM 1756 N HIS A 231 19.561 14.970 68.137 0.00 0.00 N 0 ATOM 1757 CA HIS A 231 18.520 14.235 67.420 0.00 0.00 C 0 ATOM 1758 C HIS A 231 19.227 13.415 66.334 0.00 0.00 C 0 @@ -2350,179 +2350,179 @@ ATOM 2349 CD LYS A 299 9.679 16.827 105.636 0.00 0.00 C 0 ATOM 2350 CE LYS A 299 10.371 16.314 104.370 0.00 0.00 C 0 ATOM 2351 NZ LYS A 299 11.749 15.794 104.597 0.65 7.66 N 0 ATOM 2352 OXT LYS A 299 5.240 20.009 107.670 0.50 9.64 O 0 -HETATM 2833 POL STP C 1 27.849 33.435 123.906 0.00 0.00 Ve +HETATM 2831 POL STP C 1 27.849 33.435 123.906 0.00 0.00 Ve HETATM 2 APOL STP C 1 29.026 31.919 119.611 0.00 0.00 Ve -HETATM 5699 POL STP C 1 28.234 31.673 117.817 0.00 0.00 Ve -HETATM 5699 POL STP C 1 27.896 32.034 117.865 0.00 0.00 Ve -HETATM 5703 POL STP C 1 28.876 35.518 116.845 0.00 0.00 Ve +HETATM 5695 POL STP C 1 28.234 31.673 117.817 0.00 0.00 Ve +HETATM 5695 POL STP C 1 27.896 32.034 117.865 0.00 0.00 Ve +HETATM 5699 POL STP C 1 28.876 35.518 116.845 0.00 0.00 Ve HETATM 6 APOL STP C 1 29.108 33.195 122.206 0.00 0.00 Ve -HETATM 5708 POL STP C 1 28.611 33.141 119.797 0.00 0.00 Ve -HETATM 5708 POL STP C 1 26.830 32.143 118.779 0.00 0.00 Ve -HETATM 5708 POL STP C 1 27.981 32.070 118.273 0.00 0.00 Ve +HETATM 5704 POL STP C 1 28.611 33.141 119.797 0.00 0.00 Ve +HETATM 5704 POL STP C 1 26.830 32.143 118.779 0.00 0.00 Ve +HETATM 5704 POL STP C 1 27.981 32.070 118.273 0.00 0.00 Ve HETATM 10 APOL STP C 1 29.018 31.922 119.605 0.00 0.00 Ve -HETATM 5712 POL STP C 1 28.158 31.917 118.369 0.00 0.00 Ve -HETATM 5712 POL STP C 1 28.342 31.690 118.510 0.00 0.00 Ve +HETATM 5708 POL STP C 1 28.158 31.917 118.369 0.00 0.00 Ve +HETATM 5708 POL STP C 1 28.342 31.690 118.510 0.00 0.00 Ve HETATM 13 APOL STP C 1 25.761 31.354 118.617 0.00 0.00 Ve HETATM 14 APOL STP C 1 28.848 32.866 119.873 0.00 0.00 Ve HETATM 15 APOL STP C 1 29.406 33.448 121.564 0.00 0.00 Ve HETATM 16 APOL STP C 1 29.021 31.933 119.616 0.00 0.00 Ve HETATM 17 APOL STP C 1 28.235 31.671 117.816 0.00 0.00 Ve HETATM 18 APOL STP C 1 28.232 31.653 117.779 0.00 0.00 Ve -HETATM 7709 POL STP C 1 28.709 31.115 118.301 0.00 0.00 Ve +HETATM 7704 POL STP C 1 28.709 31.115 118.301 0.00 0.00 Ve HETATM 20 APOL STP C 1 27.913 31.925 116.386 0.00 0.00 Ve -HETATM 7720 POL STP C 1 28.628 35.236 116.505 0.00 0.00 Ve +HETATM 7715 POL STP C 1 28.628 35.236 116.505 0.00 0.00 Ve HETATM 22 APOL STP C 1 28.067 31.381 115.737 0.00 0.00 Ve -HETATM 7808 POL STP C 1 26.515 31.932 118.543 0.00 0.00 Ve -HETATM 7808 POL STP C 1 27.025 31.909 118.334 0.00 0.00 Ve -HETATM 7810 POL STP C 1 27.874 32.028 117.817 0.00 0.00 Ve -HETATM 7811 POL STP C 1 26.955 30.624 116.168 0.00 0.00 Ve -HETATM 7812 POL STP C 1 26.317 31.846 118.575 0.00 0.00 Ve -HETATM 7812 POL STP C 1 25.803 31.523 118.608 0.00 0.00 Ve -HETATM 7812 POL STP C 1 25.827 31.451 118.562 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.861 32.048 116.485 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.844 33.032 116.741 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.849 32.717 116.552 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.875 31.731 117.303 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.760 31.246 116.561 0.00 0.00 Ve -HETATM 7812 POL STP C 1 27.864 31.895 116.513 0.00 0.00 Ve -HETATM10461 POL STP C 1 26.786 30.585 116.070 0.00 0.00 Ve -HETATM12835 POL STP C 1 27.336 30.561 116.050 0.00 0.00 Ve -HETATM12840 POL STP C 1 27.793 31.056 116.394 0.00 0.00 Ve -HETATM12840 POL STP C 1 27.955 31.065 115.937 0.00 0.00 Ve -HETATM12841 POL STP C 1 28.595 30.480 117.001 0.00 0.00 Ve -HETATM 2808 POL STP C 2 16.357 36.496 127.915 0.00 0.00 Ve -HETATM 4247 POL STP C 2 15.069 34.269 127.149 0.00 0.00 Ve -HETATM 4248 POL STP C 2 15.398 33.710 126.598 0.00 0.00 Ve -HETATM 4248 POL STP C 2 16.800 34.223 126.970 0.00 0.00 Ve -HETATM 4248 POL STP C 2 16.457 35.880 127.865 0.00 0.00 Ve -HETATM 4248 POL STP C 2 16.654 35.109 128.041 0.00 0.00 Ve -HETATM 4248 POL STP C 2 16.856 35.430 127.555 0.00 0.00 Ve +HETATM 7803 POL STP C 1 26.515 31.932 118.543 0.00 0.00 Ve +HETATM 7803 POL STP C 1 27.025 31.909 118.334 0.00 0.00 Ve +HETATM 7805 POL STP C 1 27.874 32.028 117.817 0.00 0.00 Ve +HETATM 7806 POL STP C 1 26.955 30.624 116.168 0.00 0.00 Ve +HETATM 7807 POL STP C 1 26.317 31.846 118.575 0.00 0.00 Ve +HETATM 7807 POL STP C 1 25.803 31.523 118.608 0.00 0.00 Ve +HETATM 7807 POL STP C 1 25.827 31.451 118.562 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.861 32.048 116.485 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.844 33.032 116.741 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.849 32.717 116.552 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.875 31.731 117.303 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.760 31.246 116.561 0.00 0.00 Ve +HETATM 7807 POL STP C 1 27.864 31.895 116.513 0.00 0.00 Ve +HETATM10454 POL STP C 1 26.786 30.585 116.070 0.00 0.00 Ve +HETATM12827 POL STP C 1 27.336 30.561 116.050 0.00 0.00 Ve +HETATM12832 POL STP C 1 27.793 31.056 116.394 0.00 0.00 Ve +HETATM12832 POL STP C 1 27.955 31.065 115.937 0.00 0.00 Ve +HETATM12833 POL STP C 1 28.595 30.480 117.001 0.00 0.00 Ve +HETATM 2806 POL STP C 2 16.357 36.496 127.915 0.00 0.00 Ve +HETATM 4243 POL STP C 2 15.069 34.269 127.149 0.00 0.00 Ve +HETATM 4244 POL STP C 2 15.398 33.710 126.598 0.00 0.00 Ve +HETATM 4244 POL STP C 2 16.800 34.223 126.970 0.00 0.00 Ve +HETATM 4244 POL STP C 2 16.457 35.880 127.865 0.00 0.00 Ve +HETATM 4244 POL STP C 2 16.654 35.109 128.041 0.00 0.00 Ve +HETATM 4244 POL STP C 2 16.856 35.430 127.555 0.00 0.00 Ve HETATM 8 APOL STP C 2 16.024 33.908 126.891 0.00 0.00 Ve -HETATM 5543 POL STP C 2 14.366 33.559 129.013 0.00 0.00 Ve +HETATM 5539 POL STP C 2 14.366 33.559 129.013 0.00 0.00 Ve HETATM 10 APOL STP C 2 19.620 35.296 129.784 0.00 0.00 Ve -HETATM 5573 POL STP C 2 16.748 34.346 127.230 0.00 0.00 Ve -HETATM 5573 POL STP C 2 16.631 34.977 128.037 0.00 0.00 Ve -HETATM 5573 POL STP C 2 15.971 34.428 127.681 0.00 0.00 Ve -HETATM 5574 POL STP C 2 16.629 34.948 129.488 0.00 0.00 Ve -HETATM 5580 POL STP C 2 16.707 35.039 128.175 0.00 0.00 Ve +HETATM 5569 POL STP C 2 16.748 34.346 127.230 0.00 0.00 Ve +HETATM 5569 POL STP C 2 16.631 34.977 128.037 0.00 0.00 Ve +HETATM 5569 POL STP C 2 15.971 34.428 127.681 0.00 0.00 Ve +HETATM 5570 POL STP C 2 16.629 34.948 129.488 0.00 0.00 Ve +HETATM 5576 POL STP C 2 16.707 35.039 128.175 0.00 0.00 Ve HETATM 16 APOL STP C 2 17.194 34.979 128.410 0.00 0.00 Ve -HETATM 5586 POL STP C 2 16.883 35.175 128.841 0.00 0.00 Ve -HETATM 5586 POL STP C 2 16.883 35.175 128.855 0.00 0.00 Ve +HETATM 5582 POL STP C 2 16.883 35.175 128.841 0.00 0.00 Ve +HETATM 5582 POL STP C 2 16.883 35.175 128.855 0.00 0.00 Ve HETATM 19 APOL STP C 2 16.890 35.174 128.844 0.00 0.00 Ve HETATM 20 APOL STP C 2 15.877 34.086 127.313 0.00 0.00 Ve HETATM 21 APOL STP C 2 15.879 34.090 127.319 0.00 0.00 Ve -HETATM 5589 POL STP C 2 15.878 34.091 127.321 0.00 0.00 Ve -HETATM 5589 POL STP C 2 15.461 33.937 127.079 0.00 0.00 Ve -HETATM 5589 POL STP C 2 14.880 33.815 128.268 0.00 0.00 Ve -HETATM 5589 POL STP C 2 15.423 34.131 127.372 0.00 0.00 Ve -HETATM 5589 POL STP C 2 15.621 34.204 127.486 0.00 0.00 Ve +HETATM 5585 POL STP C 2 15.878 34.091 127.321 0.00 0.00 Ve +HETATM 5585 POL STP C 2 15.461 33.937 127.079 0.00 0.00 Ve +HETATM 5585 POL STP C 2 14.880 33.815 128.268 0.00 0.00 Ve +HETATM 5585 POL STP C 2 15.423 34.131 127.372 0.00 0.00 Ve +HETATM 5585 POL STP C 2 15.621 34.204 127.486 0.00 0.00 Ve HETATM 27 APOL STP C 2 19.788 35.314 130.003 0.00 0.00 Ve HETATM 28 APOL STP C 2 20.088 35.294 129.633 0.00 0.00 Ve HETATM 29 APOL STP C 2 19.637 35.293 129.780 0.00 0.00 Ve -HETATM 7427 POL STP C 2 19.922 35.097 128.959 0.00 0.00 Ve +HETATM 7422 POL STP C 2 19.922 35.097 128.959 0.00 0.00 Ve HETATM 31 APOL STP C 2 19.053 34.999 128.886 0.00 0.00 Ve -HETATM 6496 POL STP C 3 23.576 36.881 88.227 0.00 0.00 Ve -HETATM 6499 POL STP C 3 24.927 36.631 88.169 0.00 0.00 Ve -HETATM 6499 POL STP C 3 24.040 36.991 88.136 0.00 0.00 Ve -HETATM 7998 POL STP C 3 20.589 37.664 95.291 0.00 0.00 Ve +HETATM 6492 POL STP C 3 23.576 36.881 88.227 0.00 0.00 Ve +HETATM 6495 POL STP C 3 24.927 36.631 88.169 0.00 0.00 Ve +HETATM 6495 POL STP C 3 24.040 36.991 88.136 0.00 0.00 Ve +HETATM 7993 POL STP C 3 20.589 37.664 95.291 0.00 0.00 Ve HETATM 5 APOL STP C 3 25.872 36.231 96.495 0.00 0.00 Ve -HETATM 8208 POL STP C 3 22.322 35.083 91.112 0.00 0.00 Ve -HETATM 8208 POL STP C 3 22.600 35.297 90.868 0.00 0.00 Ve -HETATM 8208 POL STP C 3 21.779 35.252 92.569 0.00 0.00 Ve -HETATM 8237 POL STP C 3 19.324 35.169 84.734 0.00 0.00 Ve -HETATM 8240 POL STP C 3 20.484 34.728 85.452 0.00 0.00 Ve -HETATM 8241 POL STP C 3 19.456 35.266 84.853 0.00 0.00 Ve -HETATM 8241 POL STP C 3 19.382 35.248 84.731 0.00 0.00 Ve -HETATM10654 POL STP C 3 20.495 34.717 85.464 0.00 0.00 Ve -HETATM10656 POL STP C 3 23.172 35.707 88.032 0.00 0.00 Ve -HETATM10657 POL STP C 3 22.101 35.518 86.307 0.00 0.00 Ve -HETATM10657 POL STP C 3 20.519 34.730 85.471 0.00 0.00 Ve -HETATM10662 POL STP C 3 23.177 35.492 88.772 0.00 0.00 Ve -HETATM10663 POL STP C 3 22.473 34.494 90.586 0.00 0.00 Ve -HETATM10663 POL STP C 3 22.554 34.566 90.521 0.00 0.00 Ve +HETATM 8203 POL STP C 3 22.322 35.083 91.112 0.00 0.00 Ve +HETATM 8203 POL STP C 3 22.600 35.297 90.868 0.00 0.00 Ve +HETATM 8203 POL STP C 3 21.779 35.252 92.569 0.00 0.00 Ve +HETATM 8232 POL STP C 3 19.324 35.169 84.734 0.00 0.00 Ve +HETATM 8235 POL STP C 3 20.484 34.728 85.452 0.00 0.00 Ve +HETATM 8236 POL STP C 3 19.456 35.266 84.853 0.00 0.00 Ve +HETATM 8236 POL STP C 3 19.382 35.248 84.731 0.00 0.00 Ve +HETATM10647 POL STP C 3 20.495 34.717 85.464 0.00 0.00 Ve +HETATM10649 POL STP C 3 23.172 35.707 88.032 0.00 0.00 Ve +HETATM10650 POL STP C 3 22.101 35.518 86.307 0.00 0.00 Ve +HETATM10650 POL STP C 3 20.519 34.730 85.471 0.00 0.00 Ve +HETATM10655 POL STP C 3 23.177 35.492 88.772 0.00 0.00 Ve +HETATM10656 POL STP C 3 22.473 34.494 90.586 0.00 0.00 Ve +HETATM10656 POL STP C 3 22.554 34.566 90.521 0.00 0.00 Ve HETATM 20 APOL STP C 3 20.676 37.730 95.171 0.00 0.00 Ve -HETATM10678 POL STP C 3 21.572 37.594 93.840 0.00 0.00 Ve -HETATM10681 POL STP C 3 21.560 37.466 93.844 0.00 0.00 Ve -HETATM10681 POL STP C 3 22.294 36.811 93.529 0.00 0.00 Ve -HETATM10682 POL STP C 3 21.699 35.258 92.616 0.00 0.00 Ve -HETATM10915 POL STP C 3 22.745 35.623 91.096 0.00 0.00 Ve +HETATM10671 POL STP C 3 21.572 37.594 93.840 0.00 0.00 Ve +HETATM10674 POL STP C 3 21.560 37.466 93.844 0.00 0.00 Ve +HETATM10674 POL STP C 3 22.294 36.811 93.529 0.00 0.00 Ve +HETATM10675 POL STP C 3 21.699 35.258 92.616 0.00 0.00 Ve +HETATM10908 POL STP C 3 22.745 35.623 91.096 0.00 0.00 Ve HETATM 26 APOL STP C 3 22.616 37.950 93.308 0.00 0.00 Ve HETATM 27 APOL STP C 3 22.471 37.475 93.461 0.00 0.00 Ve HETATM 28 APOL STP C 3 23.072 37.407 93.857 0.00 0.00 Ve HETATM 29 APOL STP C 3 22.312 36.813 93.521 0.00 0.00 Ve -HETATM10920 POL STP C 3 22.319 36.261 93.081 0.00 0.00 Ve +HETATM10913 POL STP C 3 22.319 36.261 93.081 0.00 0.00 Ve HETATM 31 APOL STP C 3 24.183 36.305 94.828 0.00 0.00 Ve HETATM 32 APOL STP C 3 24.283 35.529 95.080 0.00 0.00 Ve HETATM 33 APOL STP C 3 24.474 35.186 95.054 0.00 0.00 Ve HETATM 34 APOL STP C 3 25.507 35.489 96.285 0.00 0.00 Ve HETATM 35 APOL STP C 3 24.863 35.012 95.750 0.00 0.00 Ve -HETATM13168 POL STP C 3 24.785 34.181 97.513 0.00 0.00 Ve -HETATM13190 POL STP C 3 26.892 38.474 97.099 0.00 0.00 Ve +HETATM13160 POL STP C 3 24.785 34.181 97.513 0.00 0.00 Ve +HETATM13182 POL STP C 3 26.892 38.474 97.099 0.00 0.00 Ve HETATM 38 APOL STP C 3 25.356 39.000 95.713 0.00 0.00 Ve HETATM 39 APOL STP C 3 26.261 36.946 96.769 0.00 0.00 Ve HETATM 40 APOL STP C 3 25.579 37.136 96.313 0.00 0.00 Ve HETATM 41 APOL STP C 3 26.168 36.704 96.773 0.00 0.00 Ve HETATM 42 APOL STP C 3 24.889 34.746 95.430 0.00 0.00 Ve HETATM 43 APOL STP C 3 24.896 34.741 95.440 0.00 0.00 Ve -HETATM13259 POL STP C 3 24.895 34.702 95.435 0.00 0.00 Ve -HETATM 5730 POL STP C 4 32.637 25.268 116.700 0.00 0.00 Ve -HETATM 5730 POL STP C 4 33.364 25.090 117.846 0.00 0.00 Ve -HETATM10325 POL STP C 4 29.362 22.473 114.305 0.00 0.00 Ve -HETATM10502 POL STP C 4 29.526 22.621 114.800 0.00 0.00 Ve -HETATM10502 POL STP C 4 27.490 23.333 114.463 0.00 0.00 Ve -HETATM10502 POL STP C 4 28.626 22.816 114.473 0.00 0.00 Ve -HETATM10508 POL STP C 4 26.805 23.688 113.987 0.00 0.00 Ve -HETATM10508 POL STP C 4 27.117 23.488 114.139 0.00 0.00 Ve +HETATM13251 POL STP C 3 24.895 34.702 95.435 0.00 0.00 Ve +HETATM 5726 POL STP C 4 32.637 25.268 116.700 0.00 0.00 Ve +HETATM 5726 POL STP C 4 33.364 25.090 117.846 0.00 0.00 Ve +HETATM10318 POL STP C 4 29.362 22.473 114.305 0.00 0.00 Ve +HETATM10495 POL STP C 4 29.526 22.621 114.800 0.00 0.00 Ve +HETATM10495 POL STP C 4 27.490 23.333 114.463 0.00 0.00 Ve +HETATM10495 POL STP C 4 28.626 22.816 114.473 0.00 0.00 Ve +HETATM10501 POL STP C 4 26.805 23.688 113.987 0.00 0.00 Ve +HETATM10501 POL STP C 4 27.117 23.488 114.139 0.00 0.00 Ve HETATM 9 APOL STP C 4 26.996 23.584 114.077 0.00 0.00 Ve -HETATM10508 POL STP C 4 29.877 22.219 113.882 0.00 0.00 Ve -HETATM10526 POL STP C 4 32.479 24.482 112.754 0.00 0.00 Ve +HETATM10501 POL STP C 4 29.877 22.219 113.882 0.00 0.00 Ve +HETATM10519 POL STP C 4 32.479 24.482 112.754 0.00 0.00 Ve HETATM 12 APOL STP C 4 30.995 22.326 112.654 0.00 0.00 Ve -HETATM12839 POL STP C 4 31.065 25.368 116.666 0.00 0.00 Ve -HETATM12839 POL STP C 4 30.572 24.803 116.085 0.00 0.00 Ve -HETATM12839 POL STP C 4 32.418 25.300 116.541 0.00 0.00 Ve -HETATM12840 POL STP C 4 33.041 25.412 114.400 0.00 0.00 Ve +HETATM12831 POL STP C 4 31.065 25.368 116.666 0.00 0.00 Ve +HETATM12831 POL STP C 4 30.572 24.803 116.085 0.00 0.00 Ve +HETATM12831 POL STP C 4 32.418 25.300 116.541 0.00 0.00 Ve +HETATM12832 POL STP C 4 33.041 25.412 114.400 0.00 0.00 Ve HETATM 17 APOL STP C 4 32.104 24.962 112.435 0.00 0.00 Ve HETATM 18 APOL STP C 4 32.402 25.053 112.877 0.00 0.00 Ve -HETATM12858 POL STP C 4 32.568 25.566 113.482 0.00 0.00 Ve -HETATM14923 POL STP C 4 27.689 24.002 115.360 0.00 0.00 Ve -HETATM14923 POL STP C 4 27.771 23.642 115.116 0.00 0.00 Ve -HETATM14926 POL STP C 4 29.396 23.937 115.791 0.00 0.00 Ve -HETATM14926 POL STP C 4 30.156 22.567 114.990 0.00 0.00 Ve -HETATM14926 POL STP C 4 30.107 22.253 115.370 0.00 0.00 Ve -HETATM14926 POL STP C 4 29.633 22.634 114.893 0.00 0.00 Ve -HETATM14926 POL STP C 4 29.528 22.353 115.230 0.00 0.00 Ve -HETATM 3261 POL STP C 5 22.024 14.444 95.703 0.00 0.00 Ve -HETATM 5790 POL STP C 5 23.411 15.006 95.440 0.00 0.00 Ve -HETATM 5790 POL STP C 5 22.629 15.257 94.360 0.00 0.00 Ve -HETATM 5937 POL STP C 5 22.345 15.581 93.999 0.00 0.00 Ve -HETATM 7898 POL STP C 5 25.210 14.642 94.766 0.00 0.00 Ve -HETATM 7898 POL STP C 5 25.465 14.766 95.480 0.00 0.00 Ve -HETATM 7898 POL STP C 5 26.206 14.383 94.887 0.00 0.00 Ve -HETATM11125 POL STP C 5 22.533 15.549 93.878 0.00 0.00 Ve -HETATM11126 POL STP C 5 22.855 15.215 94.221 0.00 0.00 Ve -HETATM11127 POL STP C 5 25.201 14.646 94.737 0.00 0.00 Ve -HETATM11131 POL STP C 5 27.217 12.711 92.749 0.00 0.00 Ve -HETATM11134 POL STP C 5 26.822 14.169 94.372 0.00 0.00 Ve -HETATM11134 POL STP C 5 27.498 14.405 93.712 0.00 0.00 Ve -HETATM11134 POL STP C 5 26.394 13.908 94.209 0.00 0.00 Ve -HETATM11134 POL STP C 5 26.370 13.871 94.166 0.00 0.00 Ve -HETATM11134 POL STP C 5 26.325 14.255 94.554 0.00 0.00 Ve -HETATM11134 POL STP C 5 25.291 14.608 94.730 0.00 0.00 Ve -HETATM13588 POL STP C 5 28.259 15.430 92.085 0.00 0.00 Ve -HETATM13662 POL STP C 5 29.483 16.179 88.237 0.00 0.00 Ve +HETATM12850 POL STP C 4 32.568 25.566 113.482 0.00 0.00 Ve +HETATM14915 POL STP C 4 27.689 24.002 115.360 0.00 0.00 Ve +HETATM14915 POL STP C 4 27.771 23.642 115.116 0.00 0.00 Ve +HETATM14918 POL STP C 4 29.396 23.937 115.791 0.00 0.00 Ve +HETATM14918 POL STP C 4 30.156 22.567 114.990 0.00 0.00 Ve +HETATM14918 POL STP C 4 30.107 22.253 115.370 0.00 0.00 Ve +HETATM14918 POL STP C 4 29.633 22.634 114.893 0.00 0.00 Ve +HETATM14918 POL STP C 4 29.528 22.353 115.230 0.00 0.00 Ve +HETATM 3258 POL STP C 5 22.024 14.444 95.703 0.00 0.00 Ve +HETATM 5786 POL STP C 5 23.411 15.006 95.440 0.00 0.00 Ve +HETATM 5786 POL STP C 5 22.629 15.257 94.360 0.00 0.00 Ve +HETATM 5933 POL STP C 5 22.345 15.581 93.999 0.00 0.00 Ve +HETATM 7893 POL STP C 5 25.210 14.642 94.766 0.00 0.00 Ve +HETATM 7893 POL STP C 5 25.465 14.766 95.480 0.00 0.00 Ve +HETATM 7893 POL STP C 5 26.206 14.383 94.887 0.00 0.00 Ve +HETATM11118 POL STP C 5 22.533 15.549 93.878 0.00 0.00 Ve +HETATM11119 POL STP C 5 22.855 15.215 94.221 0.00 0.00 Ve +HETATM11120 POL STP C 5 25.201 14.646 94.737 0.00 0.00 Ve +HETATM11124 POL STP C 5 27.217 12.711 92.749 0.00 0.00 Ve +HETATM11127 POL STP C 5 26.822 14.169 94.372 0.00 0.00 Ve +HETATM11127 POL STP C 5 27.498 14.405 93.712 0.00 0.00 Ve +HETATM11127 POL STP C 5 26.394 13.908 94.209 0.00 0.00 Ve +HETATM11127 POL STP C 5 26.370 13.871 94.166 0.00 0.00 Ve +HETATM11127 POL STP C 5 26.325 14.255 94.554 0.00 0.00 Ve +HETATM11127 POL STP C 5 25.291 14.608 94.730 0.00 0.00 Ve +HETATM13580 POL STP C 5 28.259 15.430 92.085 0.00 0.00 Ve +HETATM13654 POL STP C 5 29.483 16.179 88.237 0.00 0.00 Ve HETATM 20 APOL STP C 5 29.326 16.482 88.113 0.00 0.00 Ve HETATM 21 APOL STP C 5 29.328 16.476 88.116 0.00 0.00 Ve HETATM 22 APOL STP C 5 29.326 16.480 88.119 0.00 0.00 Ve -HETATM15301 POL STP C 5 29.514 15.087 90.402 0.00 0.00 Ve -HETATM15301 POL STP C 5 29.475 16.293 88.529 0.00 0.00 Ve +HETATM15293 POL STP C 5 29.514 15.087 90.402 0.00 0.00 Ve +HETATM15293 POL STP C 5 29.475 16.293 88.529 0.00 0.00 Ve HETATM 25 APOL STP C 5 29.328 16.600 88.491 0.00 0.00 Ve -HETATM15337 POL STP C 5 29.521 15.074 90.429 0.00 0.00 Ve -HETATM15340 POL STP C 5 28.679 16.817 91.761 0.00 0.00 Ve +HETATM15328 POL STP C 5 29.521 15.074 90.429 0.00 0.00 Ve +HETATM15331 POL STP C 5 28.679 16.817 91.761 0.00 0.00 Ve HETATM 1 APOL STP C 6 8.648 31.350 62.856 0.00 0.00 Ve -HETATM 4070 POL STP C 6 8.124 28.769 68.547 0.00 0.00 Ve +HETATM 4066 POL STP C 6 8.124 28.769 68.547 0.00 0.00 Ve HETATM 3 APOL STP C 6 6.763 30.293 66.915 0.00 0.00 Ve HETATM 4 APOL STP C 6 6.314 29.695 67.814 0.00 0.00 Ve -HETATM 4083 POL STP C 6 7.866 29.288 68.176 0.00 0.00 Ve +HETATM 4079 POL STP C 6 7.866 29.288 68.176 0.00 0.00 Ve HETATM 6 APOL STP C 6 7.948 29.077 68.285 0.00 0.00 Ve HETATM 7 APOL STP C 6 6.319 28.530 67.824 0.00 0.00 Ve HETATM 8 APOL STP C 6 7.320 29.014 68.245 0.00 0.00 Ve @@ -2533,209 +2533,225 @@ HETATM 12 APOL STP C 6 7.345 30.491 66.559 0.00 0.00 Ve HETATM 13 APOL STP C 6 7.355 30.491 66.558 0.00 0.00 Ve HETATM 14 APOL STP C 6 7.354 30.492 66.553 0.00 0.00 Ve HETATM 15 APOL STP C 6 5.324 32.117 64.843 0.00 0.00 Ve -HETATM 9325 POL STP C 6 8.545 32.055 61.527 0.00 0.00 Ve +HETATM 9320 POL STP C 6 8.545 32.055 61.527 0.00 0.00 Ve HETATM 1 APOL STP C 7 15.848 19.134 113.105 0.00 0.00 Ve -HETATM 3242 POL STP C 7 20.645 17.503 111.071 0.00 0.00 Ve +HETATM 3239 POL STP C 7 20.645 17.503 111.071 0.00 0.00 Ve HETATM 3 APOL STP C 7 15.820 19.177 113.039 0.00 0.00 Ve HETATM 4 APOL STP C 7 15.841 19.155 113.098 0.00 0.00 Ve HETATM 5 APOL STP C 7 15.848 19.164 113.110 0.00 0.00 Ve -HETATM 4357 POL STP C 7 20.635 19.938 112.308 0.00 0.00 Ve -HETATM 4357 POL STP C 7 20.913 18.616 111.749 0.00 0.00 Ve -HETATM 4357 POL STP C 7 20.843 19.644 111.761 0.00 0.00 Ve -HETATM 5775 POL STP C 7 20.897 18.566 111.803 0.00 0.00 Ve -HETATM 5775 POL STP C 7 20.610 19.852 112.395 0.00 0.00 Ve -HETATM 7832 POL STP C 7 19.110 19.000 113.516 0.00 0.00 Ve -HETATM 7853 POL STP C 7 20.637 19.946 112.316 0.00 0.00 Ve -HETATM 7853 POL STP C 7 20.622 19.901 112.431 0.00 0.00 Ve +HETATM 4353 POL STP C 7 20.635 19.938 112.308 0.00 0.00 Ve +HETATM 4353 POL STP C 7 20.913 18.616 111.749 0.00 0.00 Ve +HETATM 4353 POL STP C 7 20.843 19.644 111.761 0.00 0.00 Ve +HETATM 5771 POL STP C 7 20.897 18.566 111.803 0.00 0.00 Ve +HETATM 5771 POL STP C 7 20.610 19.852 112.395 0.00 0.00 Ve +HETATM 7827 POL STP C 7 19.110 19.000 113.516 0.00 0.00 Ve +HETATM 7848 POL STP C 7 20.637 19.946 112.316 0.00 0.00 Ve +HETATM 7848 POL STP C 7 20.622 19.901 112.431 0.00 0.00 Ve HETATM 14 APOL STP C 7 16.334 18.498 113.698 0.00 0.00 Ve -HETATM 9976 POL STP C 7 18.320 18.736 113.928 0.00 0.00 Ve +HETATM 9969 POL STP C 7 18.320 18.736 113.928 0.00 0.00 Ve HETATM 16 APOL STP C 7 16.075 19.168 113.443 0.00 0.00 Ve HETATM 17 APOL STP C 7 16.021 19.691 113.267 0.00 0.00 Ve HETATM 18 APOL STP C 7 18.721 19.401 114.167 0.00 0.00 Ve -HETATM 7658 POL STP C 8 29.635 35.275 104.417 0.00 0.00 Ve -HETATM 7659 POL STP C 8 31.721 33.358 103.035 0.00 0.00 Ve -HETATM 7659 POL STP C 8 30.559 34.516 104.012 0.00 0.00 Ve -HETATM 7659 POL STP C 8 31.807 32.492 102.943 0.00 0.00 Ve -HETATM 7913 POL STP C 8 26.555 35.915 100.036 0.00 0.00 Ve -HETATM 7917 POL STP C 8 27.047 37.449 101.540 0.00 0.00 Ve -HETATM10329 POL STP C 8 29.466 34.343 104.595 0.00 0.00 Ve -HETATM10329 POL STP C 8 30.183 33.588 104.297 0.00 0.00 Ve -HETATM10413 POL STP C 8 26.774 35.761 103.700 0.00 0.00 Ve -HETATM10415 POL STP C 8 29.216 35.520 104.371 0.00 0.00 Ve -HETATM10419 POL STP C 8 27.252 34.633 104.079 0.00 0.00 Ve -HETATM10419 POL STP C 8 27.402 34.055 104.653 0.00 0.00 Ve -HETATM10425 POL STP C 8 27.866 37.514 103.235 0.00 0.00 Ve -HETATM10705 POL STP C 8 26.643 36.474 100.631 0.00 0.00 Ve -HETATM10705 POL STP C 8 27.030 34.647 103.478 0.00 0.00 Ve -HETATM 16 APOL STP C 8 27.229 35.248 101.256 0.00 0.00 Ve -HETATM10707 POL STP C 8 27.453 35.364 103.563 0.00 0.00 Ve -HETATM10707 POL STP C 8 27.140 35.794 103.487 0.00 0.00 Ve -HETATM10707 POL STP C 8 27.418 35.515 101.749 0.00 0.00 Ve -HETATM10707 POL STP C 8 27.057 36.943 101.661 0.00 0.00 Ve -HETATM 21 APOL STP C 8 26.582 35.766 100.199 0.00 0.00 Ve -HETATM 22 APOL STP C 8 26.715 35.527 100.357 0.00 0.00 Ve -HETATM10708 POL STP C 8 27.768 35.942 103.238 0.00 0.00 Ve -HETATM10708 POL STP C 8 27.710 36.120 103.185 0.00 0.00 Ve -HETATM13182 POL STP C 8 27.291 38.285 101.884 0.00 0.00 Ve -HETATM13182 POL STP C 8 27.550 38.840 101.731 0.00 0.00 Ve -HETATM13182 POL STP C 8 27.106 37.734 101.608 0.00 0.00 Ve -HETATM13190 POL STP C 8 26.239 37.052 101.194 0.00 0.00 Ve -HETATM13190 POL STP C 8 26.654 36.790 100.832 0.00 0.00 Ve -HETATM13193 POL STP C 8 26.854 37.168 101.317 0.00 0.00 Ve -HETATM 31 APOL STP C 8 26.833 37.125 101.294 0.00 0.00 Ve -HETATM 32 APOL STP C 8 26.817 37.091 101.248 0.00 0.00 Ve -HETATM 5905 POL STP C 9 17.155 39.542 115.152 0.00 0.00 Ve -HETATM 7617 POL STP C 9 16.074 39.330 112.829 0.00 0.00 Ve -HETATM 7620 POL STP C 9 15.927 39.002 110.584 0.00 0.00 Ve -HETATM 4 APOL STP C 9 16.444 36.421 109.986 0.00 0.00 Ve -HETATM 5 APOL STP C 9 16.294 37.192 109.876 0.00 0.00 Ve -HETATM 6 APOL STP C 9 16.916 36.082 109.608 0.00 0.00 Ve -HETATM 7 APOL STP C 9 17.018 36.641 109.307 0.00 0.00 Ve -HETATM 7625 POL STP C 9 16.163 38.436 113.238 0.00 0.00 Ve -HETATM 7625 POL STP C 9 16.242 38.507 112.872 0.00 0.00 Ve -HETATM 10 APOL STP C 9 16.210 37.483 111.779 0.00 0.00 Ve -HETATM 11 APOL STP C 9 16.467 36.258 110.711 0.00 0.00 Ve -HETATM 12 APOL STP C 9 14.927 37.895 109.272 0.00 0.00 Ve -HETATM 13 APOL STP C 9 15.152 37.916 109.363 0.00 0.00 Ve -HETATM10195 POL STP C 9 15.702 39.501 110.680 0.00 0.00 Ve -HETATM12265 POL STP C 9 16.408 37.882 114.305 0.00 0.00 Ve -HETATM 1 APOL STP C 10 21.908 31.055 67.757 0.00 0.00 Ve -HETATM11316 POL STP C 10 19.499 35.206 67.809 0.00 0.00 Ve -HETATM 3 APOL STP C 10 21.527 32.154 67.579 0.00 0.00 Ve -HETATM11320 POL STP C 10 22.600 32.585 69.609 0.00 0.00 Ve -HETATM 5 APOL STP C 10 22.783 33.044 68.306 0.00 0.00 Ve -HETATM 6 APOL STP C 10 22.266 32.431 68.120 0.00 0.00 Ve -HETATM11365 POL STP C 10 23.898 33.392 70.566 0.00 0.00 Ve -HETATM13769 POL STP C 10 19.479 33.008 65.503 0.00 0.00 Ve -HETATM13769 POL STP C 10 20.684 34.901 66.897 0.00 0.00 Ve -HETATM 10 APOL STP C 10 21.349 33.056 67.002 0.00 0.00 Ve -HETATM 11 APOL STP C 10 22.508 34.312 67.323 0.00 0.00 Ve -HETATM 12 APOL STP C 10 22.083 33.908 67.274 0.00 0.00 Ve -HETATM14145 POL STP C 10 20.339 30.719 67.366 0.00 0.00 Ve -HETATM 14 APOL STP C 10 20.945 31.944 67.440 0.00 0.00 Ve -HETATM 15 APOL STP C 10 19.887 31.894 66.230 0.00 0.00 Ve -HETATM 16 APOL STP C 10 20.426 33.848 66.761 0.00 0.00 Ve -HETATM 17 APOL STP C 10 20.897 32.958 66.857 0.00 0.00 Ve -HETATM14157 POL STP C 10 19.723 32.856 65.919 0.00 0.00 Ve -HETATM 19 APOL STP C 10 20.109 32.578 66.135 0.00 0.00 Ve -HETATM14157 POL STP C 10 19.428 32.688 65.853 0.00 0.00 Ve -HETATM 4452 POL STP C 11 35.128 23.419 83.584 0.00 0.00 Ve -HETATM 2 APOL STP C 11 34.226 23.661 82.399 0.00 0.00 Ve -HETATM 4853 POL STP C 11 34.467 23.638 82.591 0.00 0.00 Ve -HETATM 5922 POL STP C 11 34.008 23.582 82.515 0.00 0.00 Ve -HETATM 5 APOL STP C 11 33.749 22.575 84.721 0.00 0.00 Ve -HETATM 6157 POL STP C 11 34.311 22.835 84.868 0.00 0.00 Ve -HETATM 8616 POL STP C 11 33.853 23.208 85.707 0.00 0.00 Ve -HETATM15325 POL STP C 11 33.021 22.461 84.897 0.00 0.00 Ve -HETATM16261 POL STP C 11 32.717 22.437 84.806 0.00 0.00 Ve -HETATM16266 POL STP C 11 31.909 22.874 85.583 0.00 0.00 Ve -HETATM16286 POL STP C 11 32.100 23.471 86.133 0.00 0.00 Ve -HETATM16286 POL STP C 11 31.967 22.909 85.661 0.00 0.00 Ve -HETATM16286 POL STP C 11 33.544 22.797 87.164 0.00 0.00 Ve -HETATM16291 POL STP C 11 33.073 23.103 85.924 0.00 0.00 Ve -HETATM16291 POL STP C 11 32.764 22.881 85.714 0.00 0.00 Ve -HETATM 1 APOL STP C 12 33.237 29.739 101.689 0.00 0.00 Ve -HETATM 2 APOL STP C 12 32.072 27.981 99.609 0.00 0.00 Ve -HETATM 3 APOL STP C 12 32.229 27.927 99.623 0.00 0.00 Ve -HETATM 4 APOL STP C 12 34.004 29.397 101.485 0.00 0.00 Ve -HETATM 5 APOL STP C 12 32.260 27.967 99.633 0.00 0.00 Ve -HETATM 6 APOL STP C 12 34.457 28.230 104.339 0.00 0.00 Ve -HETATM 7 APOL STP C 12 34.349 30.277 102.939 0.00 0.00 Ve -HETATM 8422 POL STP C 12 33.114 28.047 99.539 0.00 0.00 Ve -HETATM 8424 POL STP C 12 32.489 27.646 99.483 0.00 0.00 Ve -HETATM 10 APOL STP C 12 34.752 28.733 104.251 0.00 0.00 Ve -HETATM 11 APOL STP C 12 33.813 29.857 103.657 0.00 0.00 Ve -HETATM 12 APOL STP C 12 34.877 28.687 104.305 0.00 0.00 Ve -HETATM 13 APOL STP C 12 31.668 28.911 100.502 0.00 0.00 Ve -HETATM 14 APOL STP C 12 31.619 28.074 99.615 0.00 0.00 Ve -HETATM 15 APOL STP C 12 31.567 28.059 99.487 0.00 0.00 Ve -HETATM10913 POL STP C 12 31.133 28.463 98.906 0.00 0.00 Ve -HETATM10913 POL STP C 12 31.186 27.910 99.219 0.00 0.00 Ve -HETATM 18 APOL STP C 12 31.110 27.875 99.243 0.00 0.00 Ve -HETATM 19 APOL STP C 12 30.949 27.760 99.952 0.00 0.00 Ve -HETATM 8123 POL STP C 13 9.338 36.065 91.090 0.00 0.00 Ve -HETATM 2 APOL STP C 13 7.352 35.862 87.495 0.00 0.00 Ve -HETATM 9738 POL STP C 13 6.464 36.682 90.711 0.00 0.00 Ve -HETATM 4 APOL STP C 13 8.709 37.425 90.465 0.00 0.00 Ve -HETATM 9746 POL STP C 13 10.579 36.939 93.392 0.00 0.00 Ve -HETATM 6 APOL STP C 13 10.107 37.502 92.785 0.00 0.00 Ve -HETATM 9828 POL STP C 13 6.429 36.517 90.654 0.00 0.00 Ve -HETATM10743 POL STP C 13 6.692 35.691 89.955 0.00 0.00 Ve -HETATM 9 APOL STP C 13 8.693 36.612 89.523 0.00 0.00 Ve -HETATM10800 POL STP C 13 9.334 36.059 91.070 0.00 0.00 Ve -HETATM13345 POL STP C 13 8.268 37.561 85.906 0.00 0.00 Ve -HETATM13345 POL STP C 13 8.139 37.480 86.075 0.00 0.00 Ve -HETATM15747 POL STP C 13 7.321 35.382 87.931 0.00 0.00 Ve -HETATM15748 POL STP C 13 7.743 35.844 89.059 0.00 0.00 Ve -HETATM15748 POL STP C 13 7.614 35.704 89.102 0.00 0.00 Ve -HETATM 16 APOL STP C 13 7.919 35.710 89.126 0.00 0.00 Ve -HETATM16421 POL STP C 13 7.673 35.165 89.318 0.00 0.00 Ve -HETATM16421 POL STP C 13 7.743 35.221 89.302 0.00 0.00 Ve -HETATM 1 APOL STP C 14 16.180 14.623 59.629 0.00 0.00 Ve -HETATM 2654 POL STP C 14 16.428 14.808 58.817 0.00 0.00 Ve -HETATM 3 APOL STP C 14 15.321 13.791 60.576 0.00 0.00 Ve -HETATM 3046 POL STP C 14 14.340 12.745 60.735 0.00 0.00 Ve -HETATM 5 APOL STP C 14 14.751 13.563 61.643 0.00 0.00 Ve -HETATM 6 APOL STP C 14 14.568 13.358 61.648 0.00 0.00 Ve -HETATM 7 APOL STP C 14 15.272 14.655 61.858 0.00 0.00 Ve -HETATM 8 APOL STP C 14 15.269 14.658 61.861 0.00 0.00 Ve -HETATM 9 APOL STP C 14 16.264 14.997 59.931 0.00 0.00 Ve -HETATM 3958 POL STP C 14 16.482 15.257 59.396 0.00 0.00 Ve -HETATM 3958 POL STP C 14 17.079 16.040 58.511 0.00 0.00 Ve -HETATM 5108 POL STP C 14 17.429 15.955 59.144 0.00 0.00 Ve -HETATM 13 APOL STP C 14 16.956 15.444 58.394 0.00 0.00 Ve -HETATM 5109 POL STP C 14 16.587 15.344 59.248 0.00 0.00 Ve -HETATM 5109 POL STP C 14 17.002 15.845 58.641 0.00 0.00 Ve -HETATM 16 APOL STP C 14 16.643 14.959 60.427 0.00 0.00 Ve -HETATM 1 APOL STP C 15 22.389 17.452 54.886 0.00 0.00 Ve -HETATM 6587 POL STP C 15 22.198 16.774 57.024 0.00 0.00 Ve -HETATM 6587 POL STP C 15 22.229 16.299 56.854 0.00 0.00 Ve -HETATM 8976 POL STP C 15 22.220 17.437 57.715 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.872 19.853 58.188 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.689 19.468 58.320 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.840 19.375 58.516 0.00 0.00 Ve -HETATM 8 APOL STP C 15 20.725 19.638 58.115 0.00 0.00 Ve -HETATM 9 APOL STP C 15 20.595 19.419 58.109 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.773 19.325 58.353 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.607 19.377 58.096 0.00 0.00 Ve -HETATM11625 POL STP C 15 20.759 19.246 58.085 0.00 0.00 Ve -HETATM 13 APOL STP C 15 20.667 19.316 58.064 0.00 0.00 Ve -HETATM 14 APOL STP C 15 20.779 19.405 58.047 0.00 0.00 Ve -HETATM15575 POL STP C 15 21.425 21.065 58.117 0.00 0.00 Ve -HETATM 16 APOL STP C 15 21.453 21.222 58.033 0.00 0.00 Ve -HETATM 3513 POL STP C 16 25.174 18.219 102.974 0.00 0.00 Ve -HETATM 5822 POL STP C 16 25.199 18.226 102.932 0.00 0.00 Ve -HETATM 5822 POL STP C 16 25.326 16.386 101.266 0.00 0.00 Ve -HETATM 5822 POL STP C 16 25.788 19.373 101.422 0.00 0.00 Ve -HETATM 5822 POL STP C 16 25.705 17.371 102.299 0.00 0.00 Ve -HETATM 5822 POL STP C 16 25.906 18.450 102.503 0.00 0.00 Ve -HETATM 6120 POL STP C 16 24.018 19.385 103.636 0.00 0.00 Ve -HETATM 7415 POL STP C 16 25.933 20.105 101.001 0.00 0.00 Ve -HETATM 7415 POL STP C 16 25.897 19.725 101.681 0.00 0.00 Ve -HETATM 7415 POL STP C 16 26.028 19.445 102.420 0.00 0.00 Ve -HETATM 7418 POL STP C 16 24.536 20.354 103.313 0.00 0.00 Ve -HETATM 7418 POL STP C 16 24.560 20.478 103.397 0.00 0.00 Ve -HETATM 7425 POL STP C 16 24.145 20.692 103.141 0.00 0.00 Ve -HETATM10034 POL STP C 16 27.092 20.122 102.715 0.00 0.00 Ve -HETATM10034 POL STP C 16 27.217 20.540 102.988 0.00 0.00 Ve -HETATM10034 POL STP C 16 28.526 19.406 103.321 0.00 0.00 Ve -HETATM10035 POL STP C 16 29.585 19.821 104.201 0.00 0.00 Ve -HETATM14685 POL STP C 16 26.471 21.638 103.888 0.00 0.00 Ve -HETATM14749 POL STP C 16 27.293 21.174 102.683 0.00 0.00 Ve -HETATM 4452 POL STP C 17 29.588 17.664 79.254 0.00 0.00 Ve -HETATM 2 APOL STP C 17 28.147 15.706 79.363 0.00 0.00 Ve -HETATM 6084 POL STP C 17 27.964 14.902 79.498 0.00 0.00 Ve -HETATM 6084 POL STP C 17 28.650 15.745 79.406 0.00 0.00 Ve -HETATM 6084 POL STP C 17 29.000 15.290 79.529 0.00 0.00 Ve -HETATM 6 APOL STP C 17 32.041 16.089 82.237 0.00 0.00 Ve -HETATM 8126 POL STP C 17 29.829 15.757 79.981 0.00 0.00 Ve -HETATM 8126 POL STP C 17 29.587 17.657 79.261 0.00 0.00 Ve -HETATM 9 APOL STP C 17 29.919 17.601 79.235 0.00 0.00 Ve -HETATM 8127 POL STP C 17 29.593 17.661 79.258 0.00 0.00 Ve -HETATM 8357 POL STP C 17 29.732 15.881 82.059 0.00 0.00 Ve -HETATM 12 APOL STP C 17 29.621 15.938 80.677 0.00 0.00 Ve -HETATM 8357 POL STP C 17 29.123 16.675 79.719 0.00 0.00 Ve -HETATM 14 APOL STP C 17 29.211 16.534 79.762 0.00 0.00 Ve -HETATM 8357 POL STP C 17 29.069 16.638 79.701 0.00 0.00 Ve -HETATM 16 APOL STP C 17 29.064 16.625 79.701 0.00 0.00 Ve -HETATM 17 APOL STP C 17 29.034 16.637 79.702 0.00 0.00 Ve +HETATM 2521 POL STP C 8 27.848 14.269 70.955 0.00 0.00 Ve +HETATM 2 APOL STP C 8 26.856 13.932 70.552 0.00 0.00 Ve +HETATM 2979 POL STP C 8 26.258 14.090 70.235 0.00 0.00 Ve +HETATM 3772 POL STP C 8 31.563 15.090 72.253 0.00 0.00 Ve +HETATM 6510 POL STP C 8 27.812 16.042 70.376 0.00 0.00 Ve +HETATM11595 POL STP C 8 29.753 16.160 70.922 0.00 0.00 Ve +HETATM11601 POL STP C 8 31.264 16.063 69.958 0.00 0.00 Ve +HETATM11601 POL STP C 8 31.284 15.485 71.934 0.00 0.00 Ve +HETATM11601 POL STP C 8 30.785 16.527 72.209 0.00 0.00 Ve +HETATM15411 POL STP C 8 26.336 17.088 69.215 0.00 0.00 Ve +HETATM15411 POL STP C 8 26.294 17.026 69.541 0.00 0.00 Ve +HETATM15412 POL STP C 8 26.218 16.956 69.630 0.00 0.00 Ve +HETATM 13 APOL STP C 8 25.676 17.696 70.116 0.00 0.00 Ve +HETATM 14 APOL STP C 8 25.673 17.844 70.102 0.00 0.00 Ve +HETATM15416 POL STP C 8 25.661 16.553 69.012 0.00 0.00 Ve +HETATM15416 POL STP C 8 25.877 16.686 69.524 0.00 0.00 Ve +HETATM 7653 POL STP C 9 29.635 35.275 104.417 0.00 0.00 Ve +HETATM 7654 POL STP C 9 31.721 33.358 103.035 0.00 0.00 Ve +HETATM 7654 POL STP C 9 30.559 34.516 104.012 0.00 0.00 Ve +HETATM 7654 POL STP C 9 31.807 32.492 102.943 0.00 0.00 Ve +HETATM 7908 POL STP C 9 26.555 35.915 100.036 0.00 0.00 Ve +HETATM 7912 POL STP C 9 27.047 37.449 101.540 0.00 0.00 Ve +HETATM10322 POL STP C 9 29.466 34.343 104.595 0.00 0.00 Ve +HETATM10322 POL STP C 9 30.183 33.588 104.297 0.00 0.00 Ve +HETATM10406 POL STP C 9 26.774 35.761 103.700 0.00 0.00 Ve +HETATM10408 POL STP C 9 29.216 35.520 104.371 0.00 0.00 Ve +HETATM10412 POL STP C 9 27.252 34.633 104.079 0.00 0.00 Ve +HETATM10412 POL STP C 9 27.402 34.055 104.653 0.00 0.00 Ve +HETATM10418 POL STP C 9 27.866 37.514 103.235 0.00 0.00 Ve +HETATM10698 POL STP C 9 26.643 36.474 100.631 0.00 0.00 Ve +HETATM10698 POL STP C 9 27.030 34.647 103.478 0.00 0.00 Ve +HETATM 16 APOL STP C 9 27.229 35.248 101.256 0.00 0.00 Ve +HETATM10700 POL STP C 9 27.453 35.364 103.563 0.00 0.00 Ve +HETATM10700 POL STP C 9 27.140 35.794 103.487 0.00 0.00 Ve +HETATM10700 POL STP C 9 27.418 35.515 101.749 0.00 0.00 Ve +HETATM10700 POL STP C 9 27.057 36.943 101.661 0.00 0.00 Ve +HETATM 21 APOL STP C 9 26.582 35.766 100.199 0.00 0.00 Ve +HETATM 22 APOL STP C 9 26.715 35.527 100.357 0.00 0.00 Ve +HETATM10701 POL STP C 9 27.768 35.942 103.238 0.00 0.00 Ve +HETATM10701 POL STP C 9 27.710 36.120 103.185 0.00 0.00 Ve +HETATM13174 POL STP C 9 27.291 38.285 101.884 0.00 0.00 Ve +HETATM13174 POL STP C 9 27.550 38.840 101.731 0.00 0.00 Ve +HETATM13174 POL STP C 9 27.106 37.734 101.608 0.00 0.00 Ve +HETATM13182 POL STP C 9 26.239 37.052 101.194 0.00 0.00 Ve +HETATM13182 POL STP C 9 26.654 36.790 100.832 0.00 0.00 Ve +HETATM13185 POL STP C 9 26.854 37.168 101.317 0.00 0.00 Ve +HETATM 31 APOL STP C 9 26.833 37.125 101.294 0.00 0.00 Ve +HETATM 32 APOL STP C 9 26.817 37.091 101.248 0.00 0.00 Ve +HETATM 5901 POL STP C 10 17.155 39.542 115.152 0.00 0.00 Ve +HETATM 7612 POL STP C 10 16.074 39.330 112.829 0.00 0.00 Ve +HETATM 7615 POL STP C 10 15.927 39.002 110.584 0.00 0.00 Ve +HETATM 4 APOL STP C 10 16.444 36.421 109.986 0.00 0.00 Ve +HETATM 5 APOL STP C 10 16.294 37.192 109.876 0.00 0.00 Ve +HETATM 6 APOL STP C 10 16.916 36.082 109.608 0.00 0.00 Ve +HETATM 7 APOL STP C 10 17.018 36.641 109.307 0.00 0.00 Ve +HETATM 7620 POL STP C 10 16.163 38.436 113.238 0.00 0.00 Ve +HETATM 7620 POL STP C 10 16.242 38.507 112.872 0.00 0.00 Ve +HETATM 10 APOL STP C 10 16.210 37.483 111.779 0.00 0.00 Ve +HETATM 11 APOL STP C 10 16.467 36.258 110.711 0.00 0.00 Ve +HETATM 12 APOL STP C 10 14.927 37.895 109.272 0.00 0.00 Ve +HETATM 13 APOL STP C 10 15.152 37.916 109.363 0.00 0.00 Ve +HETATM10188 POL STP C 10 15.702 39.501 110.680 0.00 0.00 Ve +HETATM12257 POL STP C 10 16.408 37.882 114.305 0.00 0.00 Ve +HETATM 1 APOL STP C 11 21.908 31.055 67.757 0.00 0.00 Ve +HETATM11309 POL STP C 11 19.499 35.206 67.809 0.00 0.00 Ve +HETATM 3 APOL STP C 11 21.527 32.154 67.579 0.00 0.00 Ve +HETATM11313 POL STP C 11 22.600 32.585 69.609 0.00 0.00 Ve +HETATM 5 APOL STP C 11 22.783 33.044 68.306 0.00 0.00 Ve +HETATM 6 APOL STP C 11 22.266 32.431 68.120 0.00 0.00 Ve +HETATM11357 POL STP C 11 23.898 33.392 70.566 0.00 0.00 Ve +HETATM13761 POL STP C 11 19.479 33.008 65.503 0.00 0.00 Ve +HETATM13761 POL STP C 11 20.684 34.901 66.897 0.00 0.00 Ve +HETATM 10 APOL STP C 11 21.349 33.056 67.002 0.00 0.00 Ve +HETATM 11 APOL STP C 11 22.508 34.312 67.323 0.00 0.00 Ve +HETATM 12 APOL STP C 11 22.083 33.908 67.274 0.00 0.00 Ve +HETATM14137 POL STP C 11 20.339 30.719 67.366 0.00 0.00 Ve +HETATM 14 APOL STP C 11 20.945 31.944 67.440 0.00 0.00 Ve +HETATM 15 APOL STP C 11 19.887 31.894 66.230 0.00 0.00 Ve +HETATM 16 APOL STP C 11 20.426 33.848 66.761 0.00 0.00 Ve +HETATM 17 APOL STP C 11 20.897 32.958 66.857 0.00 0.00 Ve +HETATM14149 POL STP C 11 19.723 32.856 65.919 0.00 0.00 Ve +HETATM 19 APOL STP C 11 20.109 32.578 66.135 0.00 0.00 Ve +HETATM14149 POL STP C 11 19.428 32.688 65.853 0.00 0.00 Ve +HETATM 4448 POL STP C 12 35.128 23.419 83.584 0.00 0.00 Ve +HETATM 2 APOL STP C 12 34.226 23.661 82.399 0.00 0.00 Ve +HETATM 4849 POL STP C 12 34.467 23.638 82.591 0.00 0.00 Ve +HETATM 5918 POL STP C 12 34.008 23.582 82.515 0.00 0.00 Ve +HETATM 5 APOL STP C 12 33.749 22.575 84.721 0.00 0.00 Ve +HETATM 6153 POL STP C 12 34.311 22.835 84.868 0.00 0.00 Ve +HETATM 8611 POL STP C 12 33.853 23.208 85.707 0.00 0.00 Ve +HETATM15317 POL STP C 12 33.021 22.461 84.897 0.00 0.00 Ve +HETATM16250 POL STP C 12 32.717 22.437 84.806 0.00 0.00 Ve +HETATM16255 POL STP C 12 31.909 22.874 85.583 0.00 0.00 Ve +HETATM16275 POL STP C 12 32.100 23.471 86.133 0.00 0.00 Ve +HETATM16275 POL STP C 12 31.967 22.909 85.661 0.00 0.00 Ve +HETATM16275 POL STP C 12 33.544 22.797 87.164 0.00 0.00 Ve +HETATM16280 POL STP C 12 33.073 23.103 85.924 0.00 0.00 Ve +HETATM16280 POL STP C 12 32.764 22.881 85.714 0.00 0.00 Ve +HETATM 1 APOL STP C 13 33.237 29.739 101.689 0.00 0.00 Ve +HETATM 2 APOL STP C 13 32.072 27.981 99.609 0.00 0.00 Ve +HETATM 3 APOL STP C 13 32.229 27.927 99.623 0.00 0.00 Ve +HETATM 4 APOL STP C 13 34.004 29.397 101.485 0.00 0.00 Ve +HETATM 5 APOL STP C 13 32.260 27.967 99.633 0.00 0.00 Ve +HETATM 6 APOL STP C 13 34.457 28.230 104.339 0.00 0.00 Ve +HETATM 7 APOL STP C 13 34.349 30.277 102.939 0.00 0.00 Ve +HETATM 8417 POL STP C 13 33.114 28.047 99.539 0.00 0.00 Ve +HETATM 8419 POL STP C 13 32.489 27.646 99.483 0.00 0.00 Ve +HETATM 10 APOL STP C 13 34.752 28.733 104.251 0.00 0.00 Ve +HETATM 11 APOL STP C 13 33.813 29.857 103.657 0.00 0.00 Ve +HETATM 12 APOL STP C 13 34.877 28.687 104.305 0.00 0.00 Ve +HETATM 13 APOL STP C 13 31.668 28.911 100.502 0.00 0.00 Ve +HETATM 14 APOL STP C 13 31.619 28.074 99.615 0.00 0.00 Ve +HETATM 15 APOL STP C 13 31.567 28.059 99.487 0.00 0.00 Ve +HETATM10906 POL STP C 13 31.133 28.463 98.906 0.00 0.00 Ve +HETATM10906 POL STP C 13 31.186 27.910 99.219 0.00 0.00 Ve +HETATM 18 APOL STP C 13 31.110 27.875 99.243 0.00 0.00 Ve +HETATM 19 APOL STP C 13 30.949 27.760 99.952 0.00 0.00 Ve +HETATM 8118 POL STP C 14 9.338 36.065 91.090 0.00 0.00 Ve +HETATM 2 APOL STP C 14 7.352 35.862 87.495 0.00 0.00 Ve +HETATM 9731 POL STP C 14 6.464 36.682 90.711 0.00 0.00 Ve +HETATM 4 APOL STP C 14 8.709 37.425 90.465 0.00 0.00 Ve +HETATM 9739 POL STP C 14 10.579 36.939 93.392 0.00 0.00 Ve +HETATM 6 APOL STP C 14 10.107 37.502 92.785 0.00 0.00 Ve +HETATM 9821 POL STP C 14 6.429 36.517 90.654 0.00 0.00 Ve +HETATM10736 POL STP C 14 6.692 35.691 89.955 0.00 0.00 Ve +HETATM 9 APOL STP C 14 8.693 36.612 89.523 0.00 0.00 Ve +HETATM10793 POL STP C 14 9.334 36.059 91.070 0.00 0.00 Ve +HETATM13337 POL STP C 14 8.268 37.561 85.906 0.00 0.00 Ve +HETATM13337 POL STP C 14 8.139 37.480 86.075 0.00 0.00 Ve +HETATM15736 POL STP C 14 7.321 35.382 87.931 0.00 0.00 Ve +HETATM15737 POL STP C 14 7.743 35.844 89.059 0.00 0.00 Ve +HETATM15737 POL STP C 14 7.614 35.704 89.102 0.00 0.00 Ve +HETATM 16 APOL STP C 14 7.919 35.710 89.126 0.00 0.00 Ve +HETATM16410 POL STP C 14 7.673 35.165 89.318 0.00 0.00 Ve +HETATM16410 POL STP C 14 7.743 35.221 89.302 0.00 0.00 Ve +HETATM 1 APOL STP C 15 16.180 14.623 59.629 0.00 0.00 Ve +HETATM 2652 POL STP C 15 16.428 14.808 58.817 0.00 0.00 Ve +HETATM 3 APOL STP C 15 15.321 13.791 60.576 0.00 0.00 Ve +HETATM 3043 POL STP C 15 14.340 12.745 60.735 0.00 0.00 Ve +HETATM 5 APOL STP C 15 14.751 13.563 61.643 0.00 0.00 Ve +HETATM 6 APOL STP C 15 14.568 13.358 61.648 0.00 0.00 Ve +HETATM 7 APOL STP C 15 15.272 14.655 61.858 0.00 0.00 Ve +HETATM 8 APOL STP C 15 15.269 14.658 61.861 0.00 0.00 Ve +HETATM 9 APOL STP C 15 16.264 14.997 59.931 0.00 0.00 Ve +HETATM 3954 POL STP C 15 16.482 15.257 59.396 0.00 0.00 Ve +HETATM 3954 POL STP C 15 17.079 16.040 58.511 0.00 0.00 Ve +HETATM 5104 POL STP C 15 17.429 15.955 59.144 0.00 0.00 Ve +HETATM 13 APOL STP C 15 16.956 15.444 58.394 0.00 0.00 Ve +HETATM 5105 POL STP C 15 16.587 15.344 59.248 0.00 0.00 Ve +HETATM 5105 POL STP C 15 17.002 15.845 58.641 0.00 0.00 Ve +HETATM 16 APOL STP C 15 16.643 14.959 60.427 0.00 0.00 Ve +HETATM 1 APOL STP C 16 22.389 17.452 54.886 0.00 0.00 Ve +HETATM 6583 POL STP C 16 22.198 16.774 57.024 0.00 0.00 Ve +HETATM 6583 POL STP C 16 22.229 16.299 56.854 0.00 0.00 Ve +HETATM 8971 POL STP C 16 22.220 17.437 57.715 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.872 19.853 58.188 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.689 19.468 58.320 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.840 19.375 58.516 0.00 0.00 Ve +HETATM 8 APOL STP C 16 20.725 19.638 58.115 0.00 0.00 Ve +HETATM 9 APOL STP C 16 20.595 19.419 58.109 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.773 19.325 58.353 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.607 19.377 58.096 0.00 0.00 Ve +HETATM11617 POL STP C 16 20.759 19.246 58.085 0.00 0.00 Ve +HETATM 13 APOL STP C 16 20.667 19.316 58.064 0.00 0.00 Ve +HETATM 14 APOL STP C 16 20.779 19.405 58.047 0.00 0.00 Ve +HETATM15564 POL STP C 16 21.425 21.065 58.117 0.00 0.00 Ve +HETATM 16 APOL STP C 16 21.453 21.222 58.033 0.00 0.00 Ve +HETATM 3510 POL STP C 17 25.174 18.219 102.974 0.00 0.00 Ve +HETATM 5818 POL STP C 17 25.199 18.226 102.932 0.00 0.00 Ve +HETATM 5818 POL STP C 17 25.326 16.386 101.266 0.00 0.00 Ve +HETATM 5818 POL STP C 17 25.788 19.373 101.422 0.00 0.00 Ve +HETATM 5818 POL STP C 17 25.705 17.371 102.299 0.00 0.00 Ve +HETATM 5818 POL STP C 17 25.906 18.450 102.503 0.00 0.00 Ve +HETATM 6116 POL STP C 17 24.018 19.385 103.636 0.00 0.00 Ve +HETATM 7410 POL STP C 17 25.933 20.105 101.001 0.00 0.00 Ve +HETATM 7410 POL STP C 17 25.897 19.725 101.681 0.00 0.00 Ve +HETATM 7410 POL STP C 17 26.028 19.445 102.420 0.00 0.00 Ve +HETATM 7413 POL STP C 17 24.536 20.354 103.313 0.00 0.00 Ve +HETATM 7413 POL STP C 17 24.560 20.478 103.397 0.00 0.00 Ve +HETATM 7420 POL STP C 17 24.145 20.692 103.141 0.00 0.00 Ve +HETATM10027 POL STP C 17 27.092 20.122 102.715 0.00 0.00 Ve +HETATM10027 POL STP C 17 27.217 20.540 102.988 0.00 0.00 Ve +HETATM10027 POL STP C 17 28.526 19.406 103.321 0.00 0.00 Ve +HETATM10028 POL STP C 17 29.585 19.821 104.201 0.00 0.00 Ve +HETATM14677 POL STP C 17 26.471 21.638 103.888 0.00 0.00 Ve +HETATM14741 POL STP C 17 27.293 21.174 102.683 0.00 0.00 Ve +HETATM 4448 POL STP C 18 29.588 17.664 79.254 0.00 0.00 Ve +HETATM 2 APOL STP C 18 28.147 15.706 79.363 0.00 0.00 Ve +HETATM 6080 POL STP C 18 27.964 14.902 79.498 0.00 0.00 Ve +HETATM 6080 POL STP C 18 28.650 15.745 79.406 0.00 0.00 Ve +HETATM 6080 POL STP C 18 29.000 15.290 79.529 0.00 0.00 Ve +HETATM 6 APOL STP C 18 32.041 16.089 82.237 0.00 0.00 Ve +HETATM 8121 POL STP C 18 29.829 15.757 79.981 0.00 0.00 Ve +HETATM 8121 POL STP C 18 29.587 17.657 79.261 0.00 0.00 Ve +HETATM 9 APOL STP C 18 29.919 17.601 79.235 0.00 0.00 Ve +HETATM 8122 POL STP C 18 29.593 17.661 79.258 0.00 0.00 Ve +HETATM 8352 POL STP C 18 29.732 15.881 82.059 0.00 0.00 Ve +HETATM 12 APOL STP C 18 29.621 15.938 80.677 0.00 0.00 Ve +HETATM 8352 POL STP C 18 29.123 16.675 79.719 0.00 0.00 Ve +HETATM 14 APOL STP C 18 29.211 16.534 79.762 0.00 0.00 Ve +HETATM 8352 POL STP C 18 29.069 16.638 79.701 0.00 0.00 Ve +HETATM 16 APOL STP C 18 29.064 16.625 79.701 0.00 0.00 Ve +HETATM 17 APOL STP C 18 29.034 16.637 79.702 0.00 0.00 Ve diff --git a/tests/reference_output/3LKF_out/3LKF_pockets.pqr b/tests/reference_output/3LKF_out/3LKF_pockets.pqr index b55b7f9..34b7c7e 100644 --- a/tests/reference_output/3LKF_out/3LKF_pockets.pqr +++ b/tests/reference_output/3LKF_out/3LKF_pockets.pqr @@ -203,192 +203,208 @@ ATOM 199 O STP 7 18.320 18.736 113.928 0.00 4.14 ATOM 200 C STP 7 16.075 19.168 113.443 0.00 3.76 ATOM 201 C STP 7 16.021 19.691 113.267 0.00 3.47 ATOM 202 C STP 7 18.721 19.401 114.167 0.00 3.70 -ATOM 203 O STP 8 29.635 35.275 104.417 0.00 4.55 -ATOM 204 O STP 8 31.721 33.358 103.035 0.00 4.09 -ATOM 205 O STP 8 30.559 34.516 104.012 0.00 4.22 -ATOM 206 O STP 8 31.807 32.492 102.943 0.00 3.92 -ATOM 207 O STP 8 26.555 35.915 100.036 0.00 3.50 -ATOM 208 O STP 8 27.047 37.449 101.540 0.00 4.20 -ATOM 209 O STP 8 29.466 34.343 104.595 0.00 3.97 -ATOM 210 O STP 8 30.183 33.588 104.297 0.00 3.68 -ATOM 211 O STP 8 26.774 35.761 103.700 0.00 3.45 -ATOM 212 O STP 8 29.216 35.520 104.371 0.00 4.59 -ATOM 213 O STP 8 27.252 34.633 104.079 0.00 3.68 -ATOM 214 O STP 8 27.402 34.055 104.653 0.00 3.67 -ATOM 215 O STP 8 27.866 37.514 103.235 0.00 4.54 -ATOM 216 O STP 8 26.643 36.474 100.631 0.00 3.72 -ATOM 217 O STP 8 27.030 34.647 103.478 0.00 3.41 -ATOM 218 C STP 8 27.229 35.248 101.256 0.00 3.50 -ATOM 219 O STP 8 27.453 35.364 103.563 0.00 3.96 -ATOM 220 O STP 8 27.140 35.794 103.487 0.00 3.79 -ATOM 221 O STP 8 27.418 35.515 101.749 0.00 3.68 -ATOM 222 O STP 8 27.057 36.943 101.661 0.00 4.08 -ATOM 223 C STP 8 26.582 35.766 100.199 0.00 3.52 -ATOM 224 C STP 8 26.715 35.527 100.357 0.00 3.45 -ATOM 225 O STP 8 27.768 35.942 103.238 0.00 4.31 -ATOM 226 O STP 8 27.710 36.120 103.185 0.00 4.32 -ATOM 227 O STP 8 27.291 38.285 101.884 0.00 4.51 -ATOM 228 O STP 8 27.550 38.840 101.731 0.00 4.59 -ATOM 229 O STP 8 27.106 37.734 101.608 0.00 4.29 -ATOM 230 O STP 8 26.239 37.052 101.194 0.00 3.65 -ATOM 231 O STP 8 26.654 36.790 100.832 0.00 3.85 -ATOM 232 O STP 8 26.854 37.168 101.317 0.00 4.09 -ATOM 233 C STP 8 26.833 37.125 101.294 0.00 4.08 -ATOM 234 C STP 8 26.817 37.091 101.248 0.00 4.06 -ATOM 235 O STP 9 17.155 39.542 115.152 0.00 3.44 -ATOM 236 O STP 9 16.074 39.330 112.829 0.00 4.50 -ATOM 237 O STP 9 15.927 39.002 110.584 0.00 4.33 -ATOM 238 C STP 9 16.444 36.421 109.986 0.00 3.73 -ATOM 239 C STP 9 16.294 37.192 109.876 0.00 3.82 -ATOM 240 C STP 9 16.916 36.082 109.608 0.00 3.59 -ATOM 241 C STP 9 17.018 36.641 109.307 0.00 3.53 -ATOM 242 O STP 9 16.163 38.436 113.238 0.00 3.97 -ATOM 243 O STP 9 16.242 38.507 112.872 0.00 4.05 -ATOM 244 C STP 9 16.210 37.483 111.779 0.00 3.62 -ATOM 245 C STP 9 16.467 36.258 110.711 0.00 3.55 -ATOM 246 C STP 9 14.927 37.895 109.272 0.00 3.44 -ATOM 247 C STP 9 15.152 37.916 109.363 0.00 3.53 -ATOM 248 O STP 9 15.702 39.501 110.680 0.00 4.54 -ATOM 249 O STP 9 16.408 37.882 114.305 0.00 3.42 -ATOM 250 C STP 10 21.908 31.055 67.757 0.00 3.47 -ATOM 251 O STP 10 19.499 35.206 67.809 0.00 3.55 -ATOM 252 C STP 10 21.527 32.154 67.579 0.00 3.91 -ATOM 253 O STP 10 22.600 32.585 69.609 0.00 3.46 -ATOM 254 C STP 10 22.783 33.044 68.306 0.00 4.17 -ATOM 255 C STP 10 22.266 32.431 68.120 0.00 3.94 -ATOM 256 O STP 10 23.898 33.392 70.566 0.00 3.99 -ATOM 257 O STP 10 19.479 33.008 65.503 0.00 3.53 -ATOM 258 O STP 10 20.684 34.901 66.897 0.00 4.39 -ATOM 259 C STP 10 21.349 33.056 67.002 0.00 4.19 -ATOM 260 C STP 10 22.508 34.312 67.323 0.00 4.59 -ATOM 261 C STP 10 22.083 33.908 67.274 0.00 4.44 -ATOM 262 O STP 10 20.339 30.719 67.366 0.00 3.43 -ATOM 263 C STP 10 20.945 31.944 67.440 0.00 3.80 -ATOM 264 C STP 10 19.887 31.894 66.230 0.00 3.48 -ATOM 265 C STP 10 20.426 33.848 66.761 0.00 4.13 -ATOM 266 C STP 10 20.897 32.958 66.857 0.00 4.13 -ATOM 267 O STP 10 19.723 32.856 65.919 0.00 3.73 -ATOM 268 C STP 10 20.109 32.578 66.135 0.00 3.79 -ATOM 269 O STP 10 19.428 32.688 65.853 0.00 3.56 -ATOM 270 O STP 11 35.128 23.419 83.584 0.00 4.18 -ATOM 271 C STP 11 34.226 23.661 82.399 0.00 3.65 -ATOM 272 O STP 11 34.467 23.638 82.591 0.00 3.73 -ATOM 273 O STP 11 34.008 23.582 82.515 0.00 3.59 -ATOM 274 C STP 11 33.749 22.575 84.721 0.00 4.17 -ATOM 275 O STP 11 34.311 22.835 84.868 0.00 4.48 -ATOM 276 O STP 11 33.853 23.208 85.707 0.00 4.35 -ATOM 277 O STP 11 33.021 22.461 84.897 0.00 3.87 -ATOM 278 O STP 11 32.717 22.437 84.806 0.00 3.69 -ATOM 279 O STP 11 31.909 22.874 85.583 0.00 3.48 -ATOM 280 O STP 11 32.100 23.471 86.133 0.00 3.60 -ATOM 281 O STP 11 31.967 22.909 85.661 0.00 3.53 -ATOM 282 O STP 11 33.544 22.797 87.164 0.00 3.70 -ATOM 283 O STP 11 33.073 23.103 85.924 0.00 4.06 -ATOM 284 O STP 11 32.764 22.881 85.714 0.00 3.89 -ATOM 285 C STP 12 33.237 29.739 101.689 0.00 3.84 -ATOM 286 C STP 12 32.072 27.981 99.609 0.00 3.85 -ATOM 287 C STP 12 32.229 27.927 99.623 0.00 3.85 -ATOM 288 C STP 12 34.004 29.397 101.485 0.00 4.12 -ATOM 289 C STP 12 32.260 27.967 99.633 0.00 3.86 -ATOM 290 C STP 12 34.457 28.230 104.339 0.00 3.62 -ATOM 291 C STP 12 34.349 30.277 102.939 0.00 4.64 -ATOM 292 O STP 12 33.114 28.047 99.539 0.00 3.84 -ATOM 293 O STP 12 32.489 27.646 99.483 0.00 3.71 -ATOM 294 C STP 12 34.752 28.733 104.251 0.00 4.08 -ATOM 295 C STP 12 33.813 29.857 103.657 0.00 4.00 -ATOM 296 C STP 12 34.877 28.687 104.305 0.00 4.11 -ATOM 297 C STP 12 31.668 28.911 100.502 0.00 3.47 -ATOM 298 C STP 12 31.619 28.074 99.615 0.00 3.82 -ATOM 299 C STP 12 31.567 28.059 99.487 0.00 3.81 -ATOM 300 O STP 12 31.133 28.463 98.906 0.00 3.43 -ATOM 301 O STP 12 31.186 27.910 99.219 0.00 3.65 -ATOM 302 C STP 12 31.110 27.875 99.243 0.00 3.60 -ATOM 303 C STP 12 30.949 27.760 99.952 0.00 3.42 -ATOM 304 O STP 13 9.338 36.065 91.090 0.00 3.45 -ATOM 305 C STP 13 7.352 35.862 87.495 0.00 3.84 -ATOM 306 O STP 13 6.464 36.682 90.711 0.00 3.98 -ATOM 307 C STP 13 8.709 37.425 90.465 0.00 4.65 -ATOM 308 O STP 13 10.579 36.939 93.392 0.00 3.60 -ATOM 309 C STP 13 10.107 37.502 92.785 0.00 3.91 -ATOM 310 O STP 13 6.429 36.517 90.654 0.00 3.89 -ATOM 311 O STP 13 6.692 35.691 89.955 0.00 3.64 -ATOM 312 C STP 13 8.693 36.612 89.523 0.00 4.54 -ATOM 313 O STP 13 9.334 36.059 91.070 0.00 3.45 -ATOM 314 O STP 13 8.268 37.561 85.906 0.00 4.33 -ATOM 315 O STP 13 8.139 37.480 86.075 0.00 4.31 -ATOM 316 O STP 13 7.321 35.382 87.931 0.00 3.80 -ATOM 317 O STP 13 7.743 35.844 89.059 0.00 4.29 -ATOM 318 O STP 13 7.614 35.704 89.102 0.00 4.18 -ATOM 319 C STP 13 7.919 35.710 89.126 0.00 4.16 -ATOM 320 O STP 13 7.673 35.165 89.318 0.00 3.71 -ATOM 321 O STP 13 7.743 35.221 89.302 0.00 3.75 -ATOM 322 C STP 14 16.180 14.623 59.629 0.00 3.89 -ATOM 323 O STP 14 16.428 14.808 58.817 0.00 4.23 -ATOM 324 C STP 14 15.321 13.791 60.576 0.00 3.43 -ATOM 325 O STP 14 14.340 12.745 60.735 0.00 3.42 -ATOM 326 C STP 14 14.751 13.563 61.643 0.00 3.48 -ATOM 327 C STP 14 14.568 13.358 61.648 0.00 3.48 -ATOM 328 C STP 14 15.272 14.655 61.858 0.00 3.58 -ATOM 329 C STP 14 15.269 14.658 61.861 0.00 3.57 -ATOM 330 C STP 14 16.264 14.997 59.931 0.00 3.90 -ATOM 331 O STP 14 16.482 15.257 59.396 0.00 4.13 -ATOM 332 O STP 14 17.079 16.040 58.511 0.00 4.54 -ATOM 333 O STP 14 17.429 15.955 59.144 0.00 3.93 -ATOM 334 C STP 14 16.956 15.444 58.394 0.00 4.54 -ATOM 335 O STP 14 16.587 15.344 59.248 0.00 4.19 -ATOM 336 O STP 14 17.002 15.845 58.641 0.00 4.48 -ATOM 337 C STP 14 16.643 14.959 60.427 0.00 3.45 -ATOM 338 C STP 15 22.389 17.452 54.886 0.00 3.96 -ATOM 339 O STP 15 22.198 16.774 57.024 0.00 4.05 -ATOM 340 O STP 15 22.229 16.299 56.854 0.00 4.14 -ATOM 341 O STP 15 22.220 17.437 57.715 0.00 3.66 -ATOM 342 O STP 15 20.872 19.853 58.188 0.00 4.10 -ATOM 343 O STP 15 20.689 19.468 58.320 0.00 4.30 -ATOM 344 O STP 15 20.840 19.375 58.516 0.00 4.14 -ATOM 345 C STP 15 20.725 19.638 58.115 0.00 4.29 -ATOM 346 C STP 15 20.595 19.419 58.109 0.00 4.45 -ATOM 347 O STP 15 20.773 19.325 58.353 0.00 4.25 -ATOM 348 O STP 15 20.607 19.377 58.096 0.00 4.45 -ATOM 349 O STP 15 20.759 19.246 58.085 0.00 4.35 -ATOM 350 C STP 15 20.667 19.316 58.064 0.00 4.42 -ATOM 351 C STP 15 20.779 19.405 58.047 0.00 4.30 -ATOM 352 O STP 15 21.425 21.065 58.117 0.00 3.45 -ATOM 353 C STP 15 21.453 21.222 58.033 0.00 3.44 -ATOM 354 O STP 16 25.174 18.219 102.974 0.00 4.14 -ATOM 355 O STP 16 25.199 18.226 102.932 0.00 4.17 -ATOM 356 O STP 16 25.326 16.386 101.266 0.00 4.69 -ATOM 357 O STP 16 25.788 19.373 101.422 0.00 3.76 -ATOM 358 O STP 16 25.705 17.371 102.299 0.00 4.63 -ATOM 359 O STP 16 25.906 18.450 102.503 0.00 4.44 -ATOM 360 O STP 16 24.018 19.385 103.636 0.00 3.63 -ATOM 361 O STP 16 25.933 20.105 101.001 0.00 3.58 -ATOM 362 O STP 16 25.897 19.725 101.681 0.00 3.91 -ATOM 363 O STP 16 26.028 19.445 102.420 0.00 4.32 -ATOM 364 O STP 16 24.536 20.354 103.313 0.00 3.70 -ATOM 365 O STP 16 24.560 20.478 103.397 0.00 3.64 -ATOM 366 O STP 16 24.145 20.692 103.141 0.00 3.40 -ATOM 367 O STP 16 27.092 20.122 102.715 0.00 4.19 -ATOM 368 O STP 16 27.217 20.540 102.988 0.00 4.02 -ATOM 369 O STP 16 28.526 19.406 103.321 0.00 4.32 -ATOM 370 O STP 16 29.585 19.821 104.201 0.00 4.47 -ATOM 371 O STP 16 26.471 21.638 103.888 0.00 3.41 -ATOM 372 O STP 16 27.293 21.174 102.683 0.00 3.51 -ATOM 373 O STP 17 29.588 17.664 79.254 0.00 3.67 -ATOM 374 C STP 17 28.147 15.706 79.363 0.00 3.50 -ATOM 375 O STP 17 27.964 14.902 79.498 0.00 3.44 -ATOM 376 O STP 17 28.650 15.745 79.406 0.00 3.79 -ATOM 377 O STP 17 29.000 15.290 79.529 0.00 4.01 -ATOM 378 C STP 17 32.041 16.089 82.237 0.00 3.75 -ATOM 379 O STP 17 29.829 15.757 79.981 0.00 4.37 -ATOM 380 O STP 17 29.587 17.657 79.261 0.00 3.68 -ATOM 381 C STP 17 29.919 17.601 79.235 0.00 3.69 -ATOM 382 O STP 17 29.593 17.661 79.258 0.00 3.68 -ATOM 383 O STP 17 29.732 15.881 82.059 0.00 3.48 -ATOM 384 C STP 17 29.621 15.938 80.677 0.00 3.87 -ATOM 385 O STP 17 29.123 16.675 79.719 0.00 3.96 -ATOM 386 C STP 17 29.211 16.534 79.762 0.00 4.01 -ATOM 387 O STP 17 29.069 16.638 79.701 0.00 3.95 -ATOM 388 C STP 17 29.064 16.625 79.701 0.00 3.94 -ATOM 389 C STP 17 29.034 16.637 79.702 0.00 3.92 +ATOM 203 O STP 8 27.848 14.269 70.955 0.00 4.07 +ATOM 204 C STP 8 26.856 13.932 70.552 0.00 3.80 +ATOM 205 O STP 8 26.258 14.090 70.235 0.00 3.66 +ATOM 206 O STP 8 31.563 15.090 72.253 0.00 4.52 +ATOM 207 O STP 8 27.812 16.042 70.376 0.00 3.76 +ATOM 208 O STP 8 29.753 16.160 70.922 0.00 3.73 +ATOM 209 O STP 8 31.264 16.063 69.958 0.00 3.51 +ATOM 210 O STP 8 31.284 15.485 71.934 0.00 4.29 +ATOM 211 O STP 8 30.785 16.527 72.209 0.00 3.49 +ATOM 212 O STP 8 26.336 17.088 69.215 0.00 3.64 +ATOM 213 O STP 8 26.294 17.026 69.541 0.00 3.83 +ATOM 214 O STP 8 26.218 16.956 69.630 0.00 3.88 +ATOM 215 C STP 8 25.676 17.696 70.116 0.00 3.58 +ATOM 216 C STP 8 25.673 17.844 70.102 0.00 3.51 +ATOM 217 O STP 8 25.661 16.553 69.012 0.00 3.50 +ATOM 218 O STP 8 25.877 16.686 69.524 0.00 3.79 +ATOM 219 O STP 9 29.635 35.275 104.417 0.00 4.55 +ATOM 220 O STP 9 31.721 33.358 103.035 0.00 4.09 +ATOM 221 O STP 9 30.559 34.516 104.012 0.00 4.22 +ATOM 222 O STP 9 31.807 32.492 102.943 0.00 3.92 +ATOM 223 O STP 9 26.555 35.915 100.036 0.00 3.50 +ATOM 224 O STP 9 27.047 37.449 101.540 0.00 4.20 +ATOM 225 O STP 9 29.466 34.343 104.595 0.00 3.97 +ATOM 226 O STP 9 30.183 33.588 104.297 0.00 3.68 +ATOM 227 O STP 9 26.774 35.761 103.700 0.00 3.45 +ATOM 228 O STP 9 29.216 35.520 104.371 0.00 4.59 +ATOM 229 O STP 9 27.252 34.633 104.079 0.00 3.68 +ATOM 230 O STP 9 27.402 34.055 104.653 0.00 3.67 +ATOM 231 O STP 9 27.866 37.514 103.235 0.00 4.54 +ATOM 232 O STP 9 26.643 36.474 100.631 0.00 3.72 +ATOM 233 O STP 9 27.030 34.647 103.478 0.00 3.41 +ATOM 234 C STP 9 27.229 35.248 101.256 0.00 3.50 +ATOM 235 O STP 9 27.453 35.364 103.563 0.00 3.96 +ATOM 236 O STP 9 27.140 35.794 103.487 0.00 3.79 +ATOM 237 O STP 9 27.418 35.515 101.749 0.00 3.68 +ATOM 238 O STP 9 27.057 36.943 101.661 0.00 4.08 +ATOM 239 C STP 9 26.582 35.766 100.199 0.00 3.52 +ATOM 240 C STP 9 26.715 35.527 100.357 0.00 3.45 +ATOM 241 O STP 9 27.768 35.942 103.238 0.00 4.31 +ATOM 242 O STP 9 27.710 36.120 103.185 0.00 4.32 +ATOM 243 O STP 9 27.291 38.285 101.884 0.00 4.51 +ATOM 244 O STP 9 27.550 38.840 101.731 0.00 4.59 +ATOM 245 O STP 9 27.106 37.734 101.608 0.00 4.29 +ATOM 246 O STP 9 26.239 37.052 101.194 0.00 3.65 +ATOM 247 O STP 9 26.654 36.790 100.832 0.00 3.85 +ATOM 248 O STP 9 26.854 37.168 101.317 0.00 4.09 +ATOM 249 C STP 9 26.833 37.125 101.294 0.00 4.08 +ATOM 250 C STP 9 26.817 37.091 101.248 0.00 4.06 +ATOM 251 O STP 10 17.155 39.542 115.152 0.00 3.44 +ATOM 252 O STP 10 16.074 39.330 112.829 0.00 4.50 +ATOM 253 O STP 10 15.927 39.002 110.584 0.00 4.33 +ATOM 254 C STP 10 16.444 36.421 109.986 0.00 3.73 +ATOM 255 C STP 10 16.294 37.192 109.876 0.00 3.82 +ATOM 256 C STP 10 16.916 36.082 109.608 0.00 3.59 +ATOM 257 C STP 10 17.018 36.641 109.307 0.00 3.53 +ATOM 258 O STP 10 16.163 38.436 113.238 0.00 3.97 +ATOM 259 O STP 10 16.242 38.507 112.872 0.00 4.05 +ATOM 260 C STP 10 16.210 37.483 111.779 0.00 3.62 +ATOM 261 C STP 10 16.467 36.258 110.711 0.00 3.55 +ATOM 262 C STP 10 14.927 37.895 109.272 0.00 3.44 +ATOM 263 C STP 10 15.152 37.916 109.363 0.00 3.53 +ATOM 264 O STP 10 15.702 39.501 110.680 0.00 4.54 +ATOM 265 O STP 10 16.408 37.882 114.305 0.00 3.42 +ATOM 266 C STP 11 21.908 31.055 67.757 0.00 3.47 +ATOM 267 O STP 11 19.499 35.206 67.809 0.00 3.55 +ATOM 268 C STP 11 21.527 32.154 67.579 0.00 3.91 +ATOM 269 O STP 11 22.600 32.585 69.609 0.00 3.46 +ATOM 270 C STP 11 22.783 33.044 68.306 0.00 4.17 +ATOM 271 C STP 11 22.266 32.431 68.120 0.00 3.94 +ATOM 272 O STP 11 23.898 33.392 70.566 0.00 3.99 +ATOM 273 O STP 11 19.479 33.008 65.503 0.00 3.53 +ATOM 274 O STP 11 20.684 34.901 66.897 0.00 4.39 +ATOM 275 C STP 11 21.349 33.056 67.002 0.00 4.19 +ATOM 276 C STP 11 22.508 34.312 67.323 0.00 4.59 +ATOM 277 C STP 11 22.083 33.908 67.274 0.00 4.44 +ATOM 278 O STP 11 20.339 30.719 67.366 0.00 3.43 +ATOM 279 C STP 11 20.945 31.944 67.440 0.00 3.80 +ATOM 280 C STP 11 19.887 31.894 66.230 0.00 3.48 +ATOM 281 C STP 11 20.426 33.848 66.761 0.00 4.13 +ATOM 282 C STP 11 20.897 32.958 66.857 0.00 4.13 +ATOM 283 O STP 11 19.723 32.856 65.919 0.00 3.73 +ATOM 284 C STP 11 20.109 32.578 66.135 0.00 3.79 +ATOM 285 O STP 11 19.428 32.688 65.853 0.00 3.56 +ATOM 286 O STP 12 35.128 23.419 83.584 0.00 4.18 +ATOM 287 C STP 12 34.226 23.661 82.399 0.00 3.65 +ATOM 288 O STP 12 34.467 23.638 82.591 0.00 3.73 +ATOM 289 O STP 12 34.008 23.582 82.515 0.00 3.59 +ATOM 290 C STP 12 33.749 22.575 84.721 0.00 4.17 +ATOM 291 O STP 12 34.311 22.835 84.868 0.00 4.48 +ATOM 292 O STP 12 33.853 23.208 85.707 0.00 4.35 +ATOM 293 O STP 12 33.021 22.461 84.897 0.00 3.87 +ATOM 294 O STP 12 32.717 22.437 84.806 0.00 3.69 +ATOM 295 O STP 12 31.909 22.874 85.583 0.00 3.48 +ATOM 296 O STP 12 32.100 23.471 86.133 0.00 3.60 +ATOM 297 O STP 12 31.967 22.909 85.661 0.00 3.53 +ATOM 298 O STP 12 33.544 22.797 87.164 0.00 3.70 +ATOM 299 O STP 12 33.073 23.103 85.924 0.00 4.06 +ATOM 300 O STP 12 32.764 22.881 85.714 0.00 3.89 +ATOM 301 C STP 13 33.237 29.739 101.689 0.00 3.84 +ATOM 302 C STP 13 32.072 27.981 99.609 0.00 3.85 +ATOM 303 C STP 13 32.229 27.927 99.623 0.00 3.85 +ATOM 304 C STP 13 34.004 29.397 101.485 0.00 4.12 +ATOM 305 C STP 13 32.260 27.967 99.633 0.00 3.86 +ATOM 306 C STP 13 34.457 28.230 104.339 0.00 3.62 +ATOM 307 C STP 13 34.349 30.277 102.939 0.00 4.64 +ATOM 308 O STP 13 33.114 28.047 99.539 0.00 3.84 +ATOM 309 O STP 13 32.489 27.646 99.483 0.00 3.71 +ATOM 310 C STP 13 34.752 28.733 104.251 0.00 4.08 +ATOM 311 C STP 13 33.813 29.857 103.657 0.00 4.00 +ATOM 312 C STP 13 34.877 28.687 104.305 0.00 4.11 +ATOM 313 C STP 13 31.668 28.911 100.502 0.00 3.47 +ATOM 314 C STP 13 31.619 28.074 99.615 0.00 3.82 +ATOM 315 C STP 13 31.567 28.059 99.487 0.00 3.81 +ATOM 316 O STP 13 31.133 28.463 98.906 0.00 3.43 +ATOM 317 O STP 13 31.186 27.910 99.219 0.00 3.65 +ATOM 318 C STP 13 31.110 27.875 99.243 0.00 3.60 +ATOM 319 C STP 13 30.949 27.760 99.952 0.00 3.42 +ATOM 320 O STP 14 9.338 36.065 91.090 0.00 3.45 +ATOM 321 C STP 14 7.352 35.862 87.495 0.00 3.84 +ATOM 322 O STP 14 6.464 36.682 90.711 0.00 3.98 +ATOM 323 C STP 14 8.709 37.425 90.465 0.00 4.65 +ATOM 324 O STP 14 10.579 36.939 93.392 0.00 3.60 +ATOM 325 C STP 14 10.107 37.502 92.785 0.00 3.91 +ATOM 326 O STP 14 6.429 36.517 90.654 0.00 3.89 +ATOM 327 O STP 14 6.692 35.691 89.955 0.00 3.64 +ATOM 328 C STP 14 8.693 36.612 89.523 0.00 4.54 +ATOM 329 O STP 14 9.334 36.059 91.070 0.00 3.45 +ATOM 330 O STP 14 8.268 37.561 85.906 0.00 4.33 +ATOM 331 O STP 14 8.139 37.480 86.075 0.00 4.31 +ATOM 332 O STP 14 7.321 35.382 87.931 0.00 3.80 +ATOM 333 O STP 14 7.743 35.844 89.059 0.00 4.29 +ATOM 334 O STP 14 7.614 35.704 89.102 0.00 4.18 +ATOM 335 C STP 14 7.919 35.710 89.126 0.00 4.16 +ATOM 336 O STP 14 7.673 35.165 89.318 0.00 3.71 +ATOM 337 O STP 14 7.743 35.221 89.302 0.00 3.75 +ATOM 338 C STP 15 16.180 14.623 59.629 0.00 3.89 +ATOM 339 O STP 15 16.428 14.808 58.817 0.00 4.23 +ATOM 340 C STP 15 15.321 13.791 60.576 0.00 3.43 +ATOM 341 O STP 15 14.340 12.745 60.735 0.00 3.42 +ATOM 342 C STP 15 14.751 13.563 61.643 0.00 3.48 +ATOM 343 C STP 15 14.568 13.358 61.648 0.00 3.48 +ATOM 344 C STP 15 15.272 14.655 61.858 0.00 3.58 +ATOM 345 C STP 15 15.269 14.658 61.861 0.00 3.57 +ATOM 346 C STP 15 16.264 14.997 59.931 0.00 3.90 +ATOM 347 O STP 15 16.482 15.257 59.396 0.00 4.13 +ATOM 348 O STP 15 17.079 16.040 58.511 0.00 4.54 +ATOM 349 O STP 15 17.429 15.955 59.144 0.00 3.93 +ATOM 350 C STP 15 16.956 15.444 58.394 0.00 4.54 +ATOM 351 O STP 15 16.587 15.344 59.248 0.00 4.19 +ATOM 352 O STP 15 17.002 15.845 58.641 0.00 4.48 +ATOM 353 C STP 15 16.643 14.959 60.427 0.00 3.45 +ATOM 354 C STP 16 22.389 17.452 54.886 0.00 3.96 +ATOM 355 O STP 16 22.198 16.774 57.024 0.00 4.05 +ATOM 356 O STP 16 22.229 16.299 56.854 0.00 4.14 +ATOM 357 O STP 16 22.220 17.437 57.715 0.00 3.66 +ATOM 358 O STP 16 20.872 19.853 58.188 0.00 4.10 +ATOM 359 O STP 16 20.689 19.468 58.320 0.00 4.30 +ATOM 360 O STP 16 20.840 19.375 58.516 0.00 4.14 +ATOM 361 C STP 16 20.725 19.638 58.115 0.00 4.29 +ATOM 362 C STP 16 20.595 19.419 58.109 0.00 4.45 +ATOM 363 O STP 16 20.773 19.325 58.353 0.00 4.25 +ATOM 364 O STP 16 20.607 19.377 58.096 0.00 4.45 +ATOM 365 O STP 16 20.759 19.246 58.085 0.00 4.35 +ATOM 366 C STP 16 20.667 19.316 58.064 0.00 4.42 +ATOM 367 C STP 16 20.779 19.405 58.047 0.00 4.30 +ATOM 368 O STP 16 21.425 21.065 58.117 0.00 3.45 +ATOM 369 C STP 16 21.453 21.222 58.033 0.00 3.44 +ATOM 370 O STP 17 25.174 18.219 102.974 0.00 4.14 +ATOM 371 O STP 17 25.199 18.226 102.932 0.00 4.17 +ATOM 372 O STP 17 25.326 16.386 101.266 0.00 4.69 +ATOM 373 O STP 17 25.788 19.373 101.422 0.00 3.76 +ATOM 374 O STP 17 25.705 17.371 102.299 0.00 4.63 +ATOM 375 O STP 17 25.906 18.450 102.503 0.00 4.44 +ATOM 376 O STP 17 24.018 19.385 103.636 0.00 3.63 +ATOM 377 O STP 17 25.933 20.105 101.001 0.00 3.58 +ATOM 378 O STP 17 25.897 19.725 101.681 0.00 3.91 +ATOM 379 O STP 17 26.028 19.445 102.420 0.00 4.32 +ATOM 380 O STP 17 24.536 20.354 103.313 0.00 3.70 +ATOM 381 O STP 17 24.560 20.478 103.397 0.00 3.64 +ATOM 382 O STP 17 24.145 20.692 103.141 0.00 3.40 +ATOM 383 O STP 17 27.092 20.122 102.715 0.00 4.19 +ATOM 384 O STP 17 27.217 20.540 102.988 0.00 4.02 +ATOM 385 O STP 17 28.526 19.406 103.321 0.00 4.32 +ATOM 386 O STP 17 29.585 19.821 104.201 0.00 4.47 +ATOM 387 O STP 17 26.471 21.638 103.888 0.00 3.41 +ATOM 388 O STP 17 27.293 21.174 102.683 0.00 3.51 +ATOM 389 O STP 18 29.588 17.664 79.254 0.00 3.67 +ATOM 390 C STP 18 28.147 15.706 79.363 0.00 3.50 +ATOM 391 O STP 18 27.964 14.902 79.498 0.00 3.44 +ATOM 392 O STP 18 28.650 15.745 79.406 0.00 3.79 +ATOM 393 O STP 18 29.000 15.290 79.529 0.00 4.01 +ATOM 394 C STP 18 32.041 16.089 82.237 0.00 3.75 +ATOM 395 O STP 18 29.829 15.757 79.981 0.00 4.37 +ATOM 396 O STP 18 29.587 17.657 79.261 0.00 3.68 +ATOM 397 C STP 18 29.919 17.601 79.235 0.00 3.69 +ATOM 398 O STP 18 29.593 17.661 79.258 0.00 3.68 +ATOM 399 O STP 18 29.732 15.881 82.059 0.00 3.48 +ATOM 400 C STP 18 29.621 15.938 80.677 0.00 3.87 +ATOM 401 O STP 18 29.123 16.675 79.719 0.00 3.96 +ATOM 402 C STP 18 29.211 16.534 79.762 0.00 4.01 +ATOM 403 O STP 18 29.069 16.638 79.701 0.00 3.95 +ATOM 404 C STP 18 29.064 16.625 79.701 0.00 3.94 +ATOM 405 C STP 18 29.034 16.637 79.702 0.00 3.92 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket10_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket10_atm.pdb index 10e9f69..10ceee6 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket10_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket10_atm.pdb @@ -3,37 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 10: -HEADER 0 - Pocket Score : 0.0927 -HEADER 1 - Drug Score : 0.0344 -HEADER 2 - Number of alpha spheres : 20 -HEADER 3 - Mean alpha-sphere radius : 3.8829 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4585 -HEADER 5 - Mean B-factor of pocket residues : 0.3210 -HEADER 6 - Hydrophobicity Score : 16.1111 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Amino Acid based volume Score : 4.5556 -HEADER 9 - Pocket volume (Monte Carlo) : 273.2084 -HEADER 10 - Pocket volume (convex hull) : 17.1384 +HEADER 0 - Pocket Score : 0.0937 +HEADER 1 - Drug Score : 0.0083 +HEADER 2 - Number of alpha spheres : 15 +HEADER 3 - Mean alpha-sphere radius : 3.8042 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4998 +HEADER 5 - Mean B-factor of pocket residues : 0.1368 +HEADER 6 - Hydrophobicity Score : 38.1000 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Amino Acid based volume Score : 4.5000 +HEADER 9 - Pocket volume (Monte Carlo) : 234.3614 +HEADER 10 - Pocket volume (convex hull) : 9.4487 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 11.0000 -HEADER 13 - Number of apolar alpha sphere : 12 -HEADER 14 - Proportion of apolar alpha sphere : 0.6000 -ATOM 122 CB LEU A 18 22.045 29.731 64.557 0.00 0.00 C 0 -ATOM 124 CD1 LEU A 18 24.267 30.616 65.256 0.00 0.00 C 0 -ATOM 292 OD1 ASN A 39 20.406 30.168 70.752 0.00 0.00 O 0 -ATOM 1014 CE1 PHE A 138 23.962 29.434 70.030 0.00 0.00 C 0 -ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0 -ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0 -ATOM 53 OG SER A 8 16.356 34.411 66.355 0.47 6.43 O 0 -ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.00 0.00 N 0 -ATOM 1031 OE2 GLU A 140 23.217 32.573 74.416 0.48 4.29 O 0 -ATOM 1020 O SER A 139 26.969 31.284 72.009 0.69 7.50 O 0 -ATOM 65 CB LYS A 10 21.760 33.541 62.865 0.00 0.00 C 0 -ATOM 51 O SER A 8 16.258 32.199 64.313 0.00 0.00 O 0 -ATOM 121 O LEU A 18 19.359 30.404 63.126 0.82 2.14 O 0 -ATOM 66 CG LYS A 10 23.276 33.636 62.853 0.00 0.00 C 0 -ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0 -ATOM 129 O TYR A 19 17.688 28.561 67.058 0.56 2.14 O 0 -ATOM 120 C LEU A 18 19.687 29.423 63.783 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 7.0000 +HEADER 13 - Number of apolar alpha sphere : 8 +HEADER 14 - Proportion of apolar alpha sphere : 0.5333 +ATOM 1564 O PHE A 207 19.784 37.414 114.515 0.31 9.64 O 0 +ATOM 1545 CA GLN A 205 15.362 38.483 117.893 0.00 0.00 C 0 +ATOM 1546 C GLN A 205 16.757 37.943 118.174 0.00 0.00 C 0 +ATOM 1547 O GLN A 205 17.676 38.718 118.453 0.52 9.64 O 0 +ATOM 1575 O ILE A 208 19.802 37.256 111.388 0.00 0.00 O 0 +ATOM 503 CG PRO A 66 13.089 35.958 112.796 0.00 0.00 C 0 +ATOM 1543 O GLY A 204 13.464 37.453 115.983 0.59 6.43 O 0 +ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0 +ATOM 1585 N GLN A 210 19.515 39.441 108.208 0.26 4.37 N 0 +ATOM 504 CD PRO A 66 12.986 35.910 111.296 0.00 0.00 C 0 +ATOM 481 CZ PHE A 63 14.872 35.623 106.695 0.00 0.00 C 0 +ATOM 588 CD1 LEU A 76 15.868 32.769 110.503 0.00 0.00 C 0 +ATOM 1619 SD MET A 213 19.147 35.012 107.010 0.00 0.00 S 0 +ATOM 1565 CB PHE A 207 17.953 34.911 113.636 0.00 0.00 C 0 +ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.48 7.66 N 0 +ATOM 493 CB LYS A 65 11.567 37.595 108.617 0.00 0.00 C 0 +ATOM 1561 N PHE A 207 18.491 35.712 115.922 0.00 0.00 N 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket10_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket10_vert.pqr index 9ab2fe3..7b6a9e8 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket10_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket10_vert.pqr @@ -4,39 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 10: -HEADER 0 - Pocket Score : 0.0927 -HEADER 1 - Drug Score : 0.0344 -HEADER 2 - Number of V. Vertices : 20 -HEADER 3 - Mean alpha-sphere radius : 3.8829 -HEADER 4 - Mean alpha-sphere SA : 0.4585 -HEADER 5 - Mean B-factor : 0.3210 -HEADER 6 - Hydrophobicity Score : 16.1111 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Volume Score : 4.5556 -HEADER 9 - Real volume (approximation) : 273.2084 +HEADER 0 - Pocket Score : 0.0937 +HEADER 1 - Drug Score : 0.0083 +HEADER 2 - Number of V. Vertices : 15 +HEADER 3 - Mean alpha-sphere radius : 3.8042 +HEADER 4 - Mean alpha-sphere SA : 0.4998 +HEADER 5 - Mean B-factor : 0.1368 +HEADER 6 - Hydrophobicity Score : 38.1000 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Volume Score : 4.5000 +HEADER 9 - Real volume (approximation) : 234.3614 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 11.0000 -HEADER 12 - Number of apolar alpha sphere : 12 -HEADER 13 - Proportion of apolar alpha sphere : 0.6000 -ATOM 1 C STP 10 21.908 31.055 67.757 0.00 3.47 -ATOM 2 O STP 10 19.499 35.206 67.809 0.00 3.55 -ATOM 3 C STP 10 21.527 32.154 67.579 0.00 3.91 -ATOM 4 O STP 10 22.600 32.585 69.609 0.00 3.46 -ATOM 5 C STP 10 22.783 33.044 68.306 0.00 4.17 -ATOM 6 C STP 10 22.266 32.431 68.120 0.00 3.94 -ATOM 7 O STP 10 23.898 33.392 70.566 0.00 3.99 -ATOM 8 O STP 10 19.479 33.008 65.503 0.00 3.53 -ATOM 9 O STP 10 20.684 34.901 66.897 0.00 4.39 -ATOM 10 C STP 10 21.349 33.056 67.002 0.00 4.19 -ATOM 11 C STP 10 22.508 34.312 67.323 0.00 4.59 -ATOM 12 C STP 10 22.083 33.908 67.274 0.00 4.44 -ATOM 13 O STP 10 20.339 30.719 67.366 0.00 3.43 -ATOM 14 C STP 10 20.945 31.944 67.440 0.00 3.80 -ATOM 15 C STP 10 19.887 31.894 66.230 0.00 3.48 -ATOM 16 C STP 10 20.426 33.848 66.761 0.00 4.13 -ATOM 17 C STP 10 20.897 32.958 66.857 0.00 4.13 -ATOM 18 O STP 10 19.723 32.856 65.919 0.00 3.73 -ATOM 19 C STP 10 20.109 32.578 66.135 0.00 3.79 -ATOM 20 O STP 10 19.428 32.688 65.853 0.00 3.56 +HEADER 11 - Local hydrophobic density Score : 7.0000 +HEADER 12 - Number of apolar alpha sphere : 8 +HEADER 13 - Proportion of apolar alpha sphere : 0.5333 +ATOM 1 O STP 10 17.155 39.542 115.152 0.00 3.44 +ATOM 2 O STP 10 16.074 39.330 112.829 0.00 4.50 +ATOM 3 O STP 10 15.927 39.002 110.584 0.00 4.33 +ATOM 4 C STP 10 16.444 36.421 109.986 0.00 3.73 +ATOM 5 C STP 10 16.294 37.192 109.876 0.00 3.82 +ATOM 6 C STP 10 16.916 36.082 109.608 0.00 3.59 +ATOM 7 C STP 10 17.018 36.641 109.307 0.00 3.53 +ATOM 8 O STP 10 16.163 38.436 113.238 0.00 3.97 +ATOM 9 O STP 10 16.242 38.507 112.872 0.00 4.05 +ATOM 10 C STP 10 16.210 37.483 111.779 0.00 3.62 +ATOM 11 C STP 10 16.467 36.258 110.711 0.00 3.55 +ATOM 12 C STP 10 14.927 37.895 109.272 0.00 3.44 +ATOM 13 C STP 10 15.152 37.916 109.363 0.00 3.53 +ATOM 14 O STP 10 15.702 39.501 110.680 0.00 4.54 +ATOM 15 O STP 10 16.408 37.882 114.305 0.00 3.42 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket11_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket11_atm.pdb index 29ede34..3073c1c 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket11_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket11_atm.pdb @@ -3,35 +3,37 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 11: -HEADER 0 - Pocket Score : 0.0793 -HEADER 1 - Drug Score : 0.0004 -HEADER 2 - Number of alpha spheres : 15 -HEADER 3 - Mean alpha-sphere radius : 3.8644 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5327 -HEADER 5 - Mean B-factor of pocket residues : 0.2732 -HEADER 6 - Hydrophobicity Score : -10.7778 +HEADER 0 - Pocket Score : 0.0927 +HEADER 1 - Drug Score : 0.0344 +HEADER 2 - Number of alpha spheres : 20 +HEADER 3 - Mean alpha-sphere radius : 3.8829 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4585 +HEADER 5 - Mean B-factor of pocket residues : 0.3210 +HEADER 6 - Hydrophobicity Score : 16.1111 HEADER 7 - Polarity Score : 7 -HEADER 8 - Amino Acid based volume Score : 3.5556 -HEADER 9 - Pocket volume (Monte Carlo) : 176.0713 -HEADER 10 - Pocket volume (convex hull) : 3.7343 +HEADER 8 - Amino Acid based volume Score : 4.5556 +HEADER 9 - Pocket volume (Monte Carlo) : 274.1165 +HEADER 10 - Pocket volume (convex hull) : 17.1384 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 1.0000 -HEADER 13 - Number of apolar alpha sphere : 2 -HEADER 14 - Proportion of apolar alpha sphere : 0.1333 -ATOM 880 ND2 ASN A 112 32.578 26.727 83.495 0.59 4.37 N 0 -ATOM 974 N ASN A 126 36.143 26.618 81.096 0.70 2.19 N 0 -ATOM 978 CB ASN A 126 37.058 27.112 83.282 0.00 0.00 C 0 -ATOM 792 CE LYS A 102 33.744 20.221 81.279 0.00 0.00 C 0 -ATOM 970 C SER A 125 35.170 26.429 80.216 0.00 0.00 C 0 -ATOM 966 CG2 ILE A 124 31.784 23.341 79.706 0.00 0.00 C 0 -ATOM 879 OD1 ASN A 112 30.911 25.249 83.241 0.83 3.21 O 0 -ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0 -ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0 -ATOM 818 ND2 ASN A 105 32.353 25.925 88.751 0.57 5.47 N 0 -ATOM 794 N ASN A 103 30.541 19.697 85.980 0.00 0.00 N 0 -ATOM 785 N LYS A 102 29.379 21.094 83.985 0.00 0.00 N 0 -ATOM 782 CB PRO A 101 28.551 23.793 85.645 0.00 0.00 C 0 -ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0 -ATOM 805 O GLN A 104 32.744 21.383 90.493 0.64 5.36 O 0 +HEADER 12 - Local hydrophobic density Score : 11.0000 +HEADER 13 - Number of apolar alpha sphere : 12 +HEADER 14 - Proportion of apolar alpha sphere : 0.6000 +ATOM 122 CB LEU A 18 22.045 29.731 64.557 0.00 0.00 C 0 +ATOM 124 CD1 LEU A 18 24.267 30.616 65.256 0.00 0.00 C 0 +ATOM 292 OD1 ASN A 39 20.406 30.168 70.752 0.00 0.00 O 0 +ATOM 1014 CE1 PHE A 138 23.962 29.434 70.030 0.00 0.00 C 0 +ATOM 144 CD LYS A 20 17.901 33.427 70.437 0.00 0.00 C 0 +ATOM 145 CE LYS A 20 19.355 33.119 70.681 0.00 0.00 C 0 +ATOM 53 OG SER A 8 16.356 34.411 66.355 0.47 6.43 O 0 +ATOM 146 NZ LYS A 20 20.064 34.316 71.202 0.63 7.66 N 0 +ATOM 1031 OE2 GLU A 140 23.217 32.573 74.416 0.48 4.29 O 0 +ATOM 1020 O SER A 139 26.969 31.284 72.009 0.69 7.50 O 0 +ATOM 65 CB LYS A 10 21.760 33.541 62.865 0.00 0.00 C 0 +ATOM 51 O SER A 8 16.258 32.199 64.313 0.00 0.00 O 0 +ATOM 121 O LEU A 18 19.359 30.404 63.126 0.82 2.14 O 0 +ATOM 66 CG LYS A 10 23.276 33.636 62.853 0.00 0.00 C 0 +ATOM 142 CB LYS A 20 17.330 31.822 68.593 0.00 0.00 C 0 +ATOM 129 O TYR A 19 17.688 28.561 67.058 0.56 2.14 O 0 +ATOM 120 C LEU A 18 19.687 29.423 63.783 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket11_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket11_vert.pqr index ac8c7ec..3bde1b6 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket11_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket11_vert.pqr @@ -4,34 +4,39 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 11: -HEADER 0 - Pocket Score : 0.0793 -HEADER 1 - Drug Score : 0.0004 -HEADER 2 - Number of V. Vertices : 15 -HEADER 3 - Mean alpha-sphere radius : 3.8644 -HEADER 4 - Mean alpha-sphere SA : 0.5327 -HEADER 5 - Mean B-factor : 0.2732 -HEADER 6 - Hydrophobicity Score : -10.7778 +HEADER 0 - Pocket Score : 0.0927 +HEADER 1 - Drug Score : 0.0344 +HEADER 2 - Number of V. Vertices : 20 +HEADER 3 - Mean alpha-sphere radius : 3.8829 +HEADER 4 - Mean alpha-sphere SA : 0.4585 +HEADER 5 - Mean B-factor : 0.3210 +HEADER 6 - Hydrophobicity Score : 16.1111 HEADER 7 - Polarity Score : 7 -HEADER 8 - Volume Score : 3.5556 -HEADER 9 - Real volume (approximation) : 176.0713 +HEADER 8 - Volume Score : 4.5556 +HEADER 9 - Real volume (approximation) : 274.1165 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 1.0000 -HEADER 12 - Number of apolar alpha sphere : 2 -HEADER 13 - Proportion of apolar alpha sphere : 0.1333 -ATOM 1 O STP 11 35.128 23.419 83.584 0.00 4.18 -ATOM 2 C STP 11 34.226 23.661 82.399 0.00 3.65 -ATOM 3 O STP 11 34.467 23.638 82.591 0.00 3.73 -ATOM 4 O STP 11 34.008 23.582 82.515 0.00 3.59 -ATOM 5 C STP 11 33.749 22.575 84.721 0.00 4.17 -ATOM 6 O STP 11 34.311 22.835 84.868 0.00 4.48 -ATOM 7 O STP 11 33.853 23.208 85.707 0.00 4.35 -ATOM 8 O STP 11 33.021 22.461 84.897 0.00 3.87 -ATOM 9 O STP 11 32.717 22.437 84.806 0.00 3.69 -ATOM 10 O STP 11 31.909 22.874 85.583 0.00 3.48 -ATOM 11 O STP 11 32.100 23.471 86.133 0.00 3.60 -ATOM 12 O STP 11 31.967 22.909 85.661 0.00 3.53 -ATOM 13 O STP 11 33.544 22.797 87.164 0.00 3.70 -ATOM 14 O STP 11 33.073 23.103 85.924 0.00 4.06 -ATOM 15 O STP 11 32.764 22.881 85.714 0.00 3.89 +HEADER 11 - Local hydrophobic density Score : 11.0000 +HEADER 12 - Number of apolar alpha sphere : 12 +HEADER 13 - Proportion of apolar alpha sphere : 0.6000 +ATOM 1 C STP 11 21.908 31.055 67.757 0.00 3.47 +ATOM 2 O STP 11 19.499 35.206 67.809 0.00 3.55 +ATOM 3 C STP 11 21.527 32.154 67.579 0.00 3.91 +ATOM 4 O STP 11 22.600 32.585 69.609 0.00 3.46 +ATOM 5 C STP 11 22.783 33.044 68.306 0.00 4.17 +ATOM 6 C STP 11 22.266 32.431 68.120 0.00 3.94 +ATOM 7 O STP 11 23.898 33.392 70.566 0.00 3.99 +ATOM 8 O STP 11 19.479 33.008 65.503 0.00 3.53 +ATOM 9 O STP 11 20.684 34.901 66.897 0.00 4.39 +ATOM 10 C STP 11 21.349 33.056 67.002 0.00 4.19 +ATOM 11 C STP 11 22.508 34.312 67.323 0.00 4.59 +ATOM 12 C STP 11 22.083 33.908 67.274 0.00 4.44 +ATOM 13 O STP 11 20.339 30.719 67.366 0.00 3.43 +ATOM 14 C STP 11 20.945 31.944 67.440 0.00 3.80 +ATOM 15 C STP 11 19.887 31.894 66.230 0.00 3.48 +ATOM 16 C STP 11 20.426 33.848 66.761 0.00 4.13 +ATOM 17 C STP 11 20.897 32.958 66.857 0.00 4.13 +ATOM 18 O STP 11 19.723 32.856 65.919 0.00 3.73 +ATOM 19 C STP 11 20.109 32.578 66.135 0.00 3.79 +ATOM 20 O STP 11 19.428 32.688 65.853 0.00 3.56 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket12_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket12_atm.pdb index 616d4b6..5fcd3eb 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket12_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket12_atm.pdb @@ -3,36 +3,35 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 12: -HEADER 0 - Pocket Score : 0.0709 -HEADER 1 - Drug Score : 0.3018 -HEADER 2 - Number of alpha spheres : 19 -HEADER 3 - Mean alpha-sphere radius : 3.8264 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4782 -HEADER 5 - Mean B-factor of pocket residues : 0.2496 -HEADER 6 - Hydrophobicity Score : 17.5000 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Amino Acid based volume Score : 4.6250 -HEADER 9 - Pocket volume (Monte Carlo) : 235.2733 -HEADER 10 - Pocket volume (convex hull) : 9.6524 +HEADER 0 - Pocket Score : 0.0793 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of alpha spheres : 15 +HEADER 3 - Mean alpha-sphere radius : 3.8644 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5327 +HEADER 5 - Mean B-factor of pocket residues : 0.2732 +HEADER 6 - Hydrophobicity Score : -10.7778 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Amino Acid based volume Score : 3.5556 +HEADER 9 - Pocket volume (Monte Carlo) : 181.6331 +HEADER 10 - Pocket volume (convex hull) : 3.7343 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 14.0000 -HEADER 13 - Number of apolar alpha sphere : 15 -HEADER 14 - Proportion of apolar alpha sphere : 0.7895 -ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0 -ATOM 1278 CB LYS A 170 31.371 26.726 103.179 0.00 0.00 C 0 -ATOM 845 CE1 PHE A 108 32.324 31.651 98.480 0.00 0.00 C 0 -ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0 -ATOM 822 O GLU A 106 32.384 27.824 95.777 0.58 4.29 O 0 -ATOM 1271 CD2 HIS A 169 30.843 24.347 99.914 0.00 0.00 C 0 -ATOM 1280 CD LYS A 170 33.328 25.428 102.338 0.00 0.00 C 0 -ATOM 1338 CB PRO A 178 32.010 26.963 106.692 0.00 0.00 C 0 -ATOM 1339 CG PRO A 178 33.121 25.950 106.818 0.00 0.00 C 0 -ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0 -ATOM 826 OE1 GLU A 106 34.250 24.528 98.507 0.68 9.64 O 0 -ATOM 1297 SD MET A 172 32.890 30.294 107.523 0.00 0.00 S 0 -ATOM 1095 CA SER A 148 28.379 29.987 100.268 0.00 0.00 C 0 -ATOM 1094 N SER A 148 28.686 30.857 99.115 0.00 0.00 N 0 -ATOM 1103 O TYR A 149 28.623 27.072 96.765 0.34 1.07 O 0 -ATOM 1096 C SER A 148 27.665 28.696 99.897 0.00 0.00 C 0 +HEADER 12 - Local hydrophobic density Score : 1.0000 +HEADER 13 - Number of apolar alpha sphere : 2 +HEADER 14 - Proportion of apolar alpha sphere : 0.1333 +ATOM 880 ND2 ASN A 112 32.578 26.727 83.495 0.59 4.37 N 0 +ATOM 974 N ASN A 126 36.143 26.618 81.096 0.70 2.19 N 0 +ATOM 978 CB ASN A 126 37.058 27.112 83.282 0.00 0.00 C 0 +ATOM 792 CE LYS A 102 33.744 20.221 81.279 0.00 0.00 C 0 +ATOM 970 C SER A 125 35.170 26.429 80.216 0.00 0.00 C 0 +ATOM 966 CG2 ILE A 124 31.784 23.341 79.706 0.00 0.00 C 0 +ATOM 879 OD1 ASN A 112 30.911 25.249 83.241 0.83 3.21 O 0 +ATOM 798 CB ASN A 103 32.750 19.186 86.937 0.00 0.00 C 0 +ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0 +ATOM 818 ND2 ASN A 105 32.353 25.925 88.751 0.57 5.47 N 0 +ATOM 794 N ASN A 103 30.541 19.697 85.980 0.00 0.00 N 0 +ATOM 785 N LYS A 102 29.379 21.094 83.985 0.00 0.00 N 0 +ATOM 782 CB PRO A 101 28.551 23.793 85.645 0.00 0.00 C 0 +ATOM 797 O ASN A 103 30.438 21.125 88.294 0.72 3.21 O 0 +ATOM 805 O GLN A 104 32.744 21.383 90.493 0.68 5.36 O 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket12_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket12_vert.pqr index 94dc55a..7936252 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket12_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket12_vert.pqr @@ -4,38 +4,34 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 12: -HEADER 0 - Pocket Score : 0.0709 -HEADER 1 - Drug Score : 0.3018 -HEADER 2 - Number of V. Vertices : 19 -HEADER 3 - Mean alpha-sphere radius : 3.8264 -HEADER 4 - Mean alpha-sphere SA : 0.4782 -HEADER 5 - Mean B-factor : 0.2496 -HEADER 6 - Hydrophobicity Score : 17.5000 -HEADER 7 - Polarity Score : 5 -HEADER 8 - Volume Score : 4.6250 -HEADER 9 - Real volume (approximation) : 235.2733 +HEADER 0 - Pocket Score : 0.0793 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of V. Vertices : 15 +HEADER 3 - Mean alpha-sphere radius : 3.8644 +HEADER 4 - Mean alpha-sphere SA : 0.5327 +HEADER 5 - Mean B-factor : 0.2732 +HEADER 6 - Hydrophobicity Score : -10.7778 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Volume Score : 3.5556 +HEADER 9 - Real volume (approximation) : 181.6331 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 14.0000 -HEADER 12 - Number of apolar alpha sphere : 15 -HEADER 13 - Proportion of apolar alpha sphere : 0.7895 -ATOM 1 C STP 12 33.237 29.739 101.689 0.00 3.84 -ATOM 2 C STP 12 32.072 27.981 99.609 0.00 3.85 -ATOM 3 C STP 12 32.229 27.927 99.623 0.00 3.85 -ATOM 4 C STP 12 34.004 29.397 101.485 0.00 4.12 -ATOM 5 C STP 12 32.260 27.967 99.633 0.00 3.86 -ATOM 6 C STP 12 34.457 28.230 104.339 0.00 3.62 -ATOM 7 C STP 12 34.349 30.277 102.939 0.00 4.64 -ATOM 8 O STP 12 33.114 28.047 99.539 0.00 3.84 -ATOM 9 O STP 12 32.489 27.646 99.483 0.00 3.71 -ATOM 10 C STP 12 34.752 28.733 104.251 0.00 4.08 -ATOM 11 C STP 12 33.813 29.857 103.657 0.00 4.00 -ATOM 12 C STP 12 34.877 28.687 104.305 0.00 4.11 -ATOM 13 C STP 12 31.668 28.911 100.502 0.00 3.47 -ATOM 14 C STP 12 31.619 28.074 99.615 0.00 3.82 -ATOM 15 C STP 12 31.567 28.059 99.487 0.00 3.81 -ATOM 16 O STP 12 31.133 28.463 98.906 0.00 3.43 -ATOM 17 O STP 12 31.186 27.910 99.219 0.00 3.65 -ATOM 18 C STP 12 31.110 27.875 99.243 0.00 3.60 -ATOM 19 C STP 12 30.949 27.760 99.952 0.00 3.42 +HEADER 11 - Local hydrophobic density Score : 1.0000 +HEADER 12 - Number of apolar alpha sphere : 2 +HEADER 13 - Proportion of apolar alpha sphere : 0.1333 +ATOM 1 O STP 12 35.128 23.419 83.584 0.00 4.18 +ATOM 2 C STP 12 34.226 23.661 82.399 0.00 3.65 +ATOM 3 O STP 12 34.467 23.638 82.591 0.00 3.73 +ATOM 4 O STP 12 34.008 23.582 82.515 0.00 3.59 +ATOM 5 C STP 12 33.749 22.575 84.721 0.00 4.17 +ATOM 6 O STP 12 34.311 22.835 84.868 0.00 4.48 +ATOM 7 O STP 12 33.853 23.208 85.707 0.00 4.35 +ATOM 8 O STP 12 33.021 22.461 84.897 0.00 3.87 +ATOM 9 O STP 12 32.717 22.437 84.806 0.00 3.69 +ATOM 10 O STP 12 31.909 22.874 85.583 0.00 3.48 +ATOM 11 O STP 12 32.100 23.471 86.133 0.00 3.60 +ATOM 12 O STP 12 31.967 22.909 85.661 0.00 3.53 +ATOM 13 O STP 12 33.544 22.797 87.164 0.00 3.70 +ATOM 14 O STP 12 33.073 23.103 85.924 0.00 4.06 +ATOM 15 O STP 12 32.764 22.881 85.714 0.00 3.89 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket13_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket13_atm.pdb index 17b79f4..aa7a059 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket13_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket13_atm.pdb @@ -3,40 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 13: -HEADER 0 - Pocket Score : 0.0542 -HEADER 1 - Drug Score : 0.0012 -HEADER 2 - Number of alpha spheres : 18 -HEADER 3 - Mean alpha-sphere radius : 3.9704 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.7160 -HEADER 5 - Mean B-factor of pocket residues : 0.3203 -HEADER 6 - Hydrophobicity Score : -12.5000 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Amino Acid based volume Score : 3.3750 -HEADER 9 - Pocket volume (Monte Carlo) : 301.4449 -HEADER 10 - Pocket volume (convex hull) : 13.7778 -HEADER 11 - Charge Score : -1 -HEADER 12 - Local hydrophobic density Score : 4.0000 -HEADER 13 - Number of apolar alpha sphere : 5 -HEADER 14 - Proportion of apolar alpha sphere : 0.2778 -ATOM 224 CB LYS A 31 8.265 34.207 93.786 0.00 0.00 C 0 -ATOM 223 O LYS A 31 10.066 32.898 92.236 0.00 0.00 O 0 -ATOM 221 CA LYS A 31 7.732 33.412 92.592 0.00 0.00 C 0 -ATOM 444 ND2 ASN A 58 12.615 35.002 91.139 0.59 9.84 N 0 -ATOM 183 CG ASP A 26 6.685 33.832 84.298 0.00 0.00 C 0 -ATOM 182 CB ASP A 26 5.777 33.141 85.281 0.00 0.00 C 0 -ATOM 241 CB SER A 33 10.425 33.838 86.379 0.00 0.00 C 0 -ATOM 198 OD1 ASP A 28 3.558 35.863 88.118 0.00 0.00 O 0 -ATOM 195 O ASP A 28 4.025 34.188 92.627 0.78 7.50 O 0 -ATOM 225 CG LYS A 31 7.316 35.244 94.323 0.00 0.00 C 0 -ATOM 226 CD LYS A 31 7.929 35.859 95.580 0.00 0.00 C 0 -ATOM 460 ND2 ASN A 60 11.769 35.507 96.476 0.29 6.56 N 0 -ATOM 193 CA ASP A 28 3.483 34.011 90.281 0.00 0.00 C 0 -ATOM 189 O SER A 27 5.581 32.240 90.248 0.55 2.14 O 0 -ATOM 222 C LYS A 31 8.893 32.734 91.869 0.00 0.00 C 0 -ATOM 184 OD1 ASP A 26 7.901 33.555 84.309 0.72 2.14 O 0 -ATOM 242 OG SER A 33 10.890 34.214 85.094 0.81 6.43 O 0 -ATOM 185 OD2 ASP A 26 6.163 34.642 83.502 0.00 0.00 O 0 -ATOM 232 O ILE A 32 8.106 31.671 88.134 0.00 0.00 O 0 -ATOM 229 N ILE A 32 8.540 31.910 90.883 0.00 0.00 N 0 +HEADER 0 - Pocket Score : 0.0709 +HEADER 1 - Drug Score : 0.3018 +HEADER 2 - Number of alpha spheres : 19 +HEADER 3 - Mean alpha-sphere radius : 3.8264 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4782 +HEADER 5 - Mean B-factor of pocket residues : 0.2496 +HEADER 6 - Hydrophobicity Score : 17.5000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Amino Acid based volume Score : 4.6250 +HEADER 9 - Pocket volume (Monte Carlo) : 233.4242 +HEADER 10 - Pocket volume (convex hull) : 9.6524 +HEADER 11 - Charge Score : 1 +HEADER 12 - Local hydrophobic density Score : 14.0000 +HEADER 13 - Number of apolar alpha sphere : 15 +HEADER 14 - Proportion of apolar alpha sphere : 0.7895 +ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0 +ATOM 1278 CB LYS A 170 31.371 26.726 103.179 0.00 0.00 C 0 +ATOM 845 CE1 PHE A 108 32.324 31.651 98.480 0.00 0.00 C 0 +ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0 +ATOM 822 O GLU A 106 32.384 27.824 95.777 0.58 4.29 O 0 +ATOM 1271 CD2 HIS A 169 30.843 24.347 99.914 0.00 0.00 C 0 +ATOM 1280 CD LYS A 170 33.328 25.428 102.338 0.00 0.00 C 0 +ATOM 1338 CB PRO A 178 32.010 26.963 106.692 0.00 0.00 C 0 +ATOM 1339 CG PRO A 178 33.121 25.950 106.818 0.00 0.00 C 0 +ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0 +ATOM 826 OE1 GLU A 106 34.250 24.528 98.507 0.68 9.64 O 0 +ATOM 1297 SD MET A 172 32.890 30.294 107.523 0.00 0.00 S 0 +ATOM 1095 CA SER A 148 28.379 29.987 100.268 0.00 0.00 C 0 +ATOM 1094 N SER A 148 28.686 30.857 99.115 0.00 0.00 N 0 +ATOM 1103 O TYR A 149 28.623 27.072 96.765 0.34 1.07 O 0 +ATOM 1096 C SER A 148 27.665 28.696 99.897 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket13_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket13_vert.pqr index 2c728bf..4057aad 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket13_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket13_vert.pqr @@ -4,37 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 13: -HEADER 0 - Pocket Score : 0.0542 -HEADER 1 - Drug Score : 0.0012 -HEADER 2 - Number of V. Vertices : 18 -HEADER 3 - Mean alpha-sphere radius : 3.9704 -HEADER 4 - Mean alpha-sphere SA : 0.7160 -HEADER 5 - Mean B-factor : 0.3203 -HEADER 6 - Hydrophobicity Score : -12.5000 -HEADER 7 - Polarity Score : 7 -HEADER 8 - Volume Score : 3.3750 -HEADER 9 - Real volume (approximation) : 301.4449 -HEADER 10 - Charge Score : -1 -HEADER 11 - Local hydrophobic density Score : 4.0000 -HEADER 12 - Number of apolar alpha sphere : 5 -HEADER 13 - Proportion of apolar alpha sphere : 0.2778 -ATOM 1 O STP 13 9.338 36.065 91.090 0.00 3.45 -ATOM 2 C STP 13 7.352 35.862 87.495 0.00 3.84 -ATOM 3 O STP 13 6.464 36.682 90.711 0.00 3.98 -ATOM 4 C STP 13 8.709 37.425 90.465 0.00 4.65 -ATOM 5 O STP 13 10.579 36.939 93.392 0.00 3.60 -ATOM 6 C STP 13 10.107 37.502 92.785 0.00 3.91 -ATOM 7 O STP 13 6.429 36.517 90.654 0.00 3.89 -ATOM 8 O STP 13 6.692 35.691 89.955 0.00 3.64 -ATOM 9 C STP 13 8.693 36.612 89.523 0.00 4.54 -ATOM 10 O STP 13 9.334 36.059 91.070 0.00 3.45 -ATOM 11 O STP 13 8.268 37.561 85.906 0.00 4.33 -ATOM 12 O STP 13 8.139 37.480 86.075 0.00 4.31 -ATOM 13 O STP 13 7.321 35.382 87.931 0.00 3.80 -ATOM 14 O STP 13 7.743 35.844 89.059 0.00 4.29 -ATOM 15 O STP 13 7.614 35.704 89.102 0.00 4.18 -ATOM 16 C STP 13 7.919 35.710 89.126 0.00 4.16 -ATOM 17 O STP 13 7.673 35.165 89.318 0.00 3.71 -ATOM 18 O STP 13 7.743 35.221 89.302 0.00 3.75 +HEADER 0 - Pocket Score : 0.0709 +HEADER 1 - Drug Score : 0.3018 +HEADER 2 - Number of V. Vertices : 19 +HEADER 3 - Mean alpha-sphere radius : 3.8264 +HEADER 4 - Mean alpha-sphere SA : 0.4782 +HEADER 5 - Mean B-factor : 0.2496 +HEADER 6 - Hydrophobicity Score : 17.5000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Volume Score : 4.6250 +HEADER 9 - Real volume (approximation) : 233.4242 +HEADER 10 - Charge Score : 1 +HEADER 11 - Local hydrophobic density Score : 14.0000 +HEADER 12 - Number of apolar alpha sphere : 15 +HEADER 13 - Proportion of apolar alpha sphere : 0.7895 +ATOM 1 C STP 13 33.237 29.739 101.689 0.00 3.84 +ATOM 2 C STP 13 32.072 27.981 99.609 0.00 3.85 +ATOM 3 C STP 13 32.229 27.927 99.623 0.00 3.85 +ATOM 4 C STP 13 34.004 29.397 101.485 0.00 4.12 +ATOM 5 C STP 13 32.260 27.967 99.633 0.00 3.86 +ATOM 6 C STP 13 34.457 28.230 104.339 0.00 3.62 +ATOM 7 C STP 13 34.349 30.277 102.939 0.00 4.64 +ATOM 8 O STP 13 33.114 28.047 99.539 0.00 3.84 +ATOM 9 O STP 13 32.489 27.646 99.483 0.00 3.71 +ATOM 10 C STP 13 34.752 28.733 104.251 0.00 4.08 +ATOM 11 C STP 13 33.813 29.857 103.657 0.00 4.00 +ATOM 12 C STP 13 34.877 28.687 104.305 0.00 4.11 +ATOM 13 C STP 13 31.668 28.911 100.502 0.00 3.47 +ATOM 14 C STP 13 31.619 28.074 99.615 0.00 3.82 +ATOM 15 C STP 13 31.567 28.059 99.487 0.00 3.81 +ATOM 16 O STP 13 31.133 28.463 98.906 0.00 3.43 +ATOM 17 O STP 13 31.186 27.910 99.219 0.00 3.65 +ATOM 18 C STP 13 31.110 27.875 99.243 0.00 3.60 +ATOM 19 C STP 13 30.949 27.760 99.952 0.00 3.42 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket14_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket14_atm.pdb index dd0ae58..820a7ed 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket14_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket14_atm.pdb @@ -3,33 +3,40 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 14: -HEADER 0 - Pocket Score : 0.0535 -HEADER 1 - Drug Score : 0.0037 -HEADER 2 - Number of alpha spheres : 16 -HEADER 3 - Mean alpha-sphere radius : 3.8888 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4826 -HEADER 5 - Mean B-factor of pocket residues : 0.6443 -HEADER 6 - Hydrophobicity Score : -16.0000 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Amino Acid based volume Score : 3.6000 -HEADER 9 - Pocket volume (Monte Carlo) : 186.8969 -HEADER 10 - Pocket volume (convex hull) : 1.9495 -HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 8.0000 -HEADER 13 - Number of apolar alpha sphere : 9 -HEADER 14 - Proportion of apolar alpha sphere : 0.5625 -ATOM 1807 CE LYS A 237 12.386 15.417 59.888 0.00 0.00 C 0 -ATOM 1781 CB GLN A 233 19.121 12.742 61.334 0.00 0.00 C 0 -ATOM 1778 CA GLN A 233 17.948 12.306 62.198 0.00 0.00 C 0 -ATOM 1780 O GLN A 233 17.222 10.950 60.347 0.00 0.00 O 0 -ATOM 1808 NZ LYS A 237 12.596 16.583 58.965 0.00 0.00 N 0 -ATOM 1779 C GLN A 233 17.233 11.125 61.563 0.00 0.00 C 0 -ATOM 1794 O GLY A 235 12.035 11.257 62.772 0.67 5.36 O 0 -ATOM 1764 CE1 HIS A 231 15.128 13.089 65.070 0.00 0.00 C 0 -ATOM 381 OD2 ASP A 49 17.559 17.212 62.869 0.00 0.00 O 0 -ATOM 1806 CD LYS A 237 11.932 15.806 61.289 0.00 0.00 C 0 -ATOM 1783 CD GLN A 233 20.729 14.551 60.760 0.00 0.00 C 0 -ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0 -ATOM 1782 CG GLN A 233 19.702 14.065 61.739 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.0542 +HEADER 1 - Drug Score : 0.0012 +HEADER 2 - Number of alpha spheres : 18 +HEADER 3 - Mean alpha-sphere radius : 3.9704 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.7160 +HEADER 5 - Mean B-factor of pocket residues : 0.3203 +HEADER 6 - Hydrophobicity Score : -12.5000 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Amino Acid based volume Score : 3.3750 +HEADER 9 - Pocket volume (Monte Carlo) : 304.9559 +HEADER 10 - Pocket volume (convex hull) : 13.7778 +HEADER 11 - Charge Score : -1 +HEADER 12 - Local hydrophobic density Score : 4.0000 +HEADER 13 - Number of apolar alpha sphere : 5 +HEADER 14 - Proportion of apolar alpha sphere : 0.2778 +ATOM 224 CB LYS A 31 8.265 34.207 93.786 0.00 0.00 C 0 +ATOM 223 O LYS A 31 10.066 32.898 92.236 0.00 0.00 O 0 +ATOM 221 CA LYS A 31 7.732 33.412 92.592 0.00 0.00 C 0 +ATOM 444 ND2 ASN A 58 12.615 35.002 91.139 0.59 9.84 N 0 +ATOM 183 CG ASP A 26 6.685 33.832 84.298 0.00 0.00 C 0 +ATOM 182 CB ASP A 26 5.777 33.141 85.281 0.00 0.00 C 0 +ATOM 241 CB SER A 33 10.425 33.838 86.379 0.00 0.00 C 0 +ATOM 198 OD1 ASP A 28 3.558 35.863 88.118 0.00 0.00 O 0 +ATOM 195 O ASP A 28 4.025 34.188 92.627 0.78 7.50 O 0 +ATOM 225 CG LYS A 31 7.316 35.244 94.323 0.00 0.00 C 0 +ATOM 226 CD LYS A 31 7.929 35.859 95.580 0.00 0.00 C 0 +ATOM 460 ND2 ASN A 60 11.769 35.507 96.476 0.29 6.56 N 0 +ATOM 193 CA ASP A 28 3.483 34.011 90.281 0.00 0.00 C 0 +ATOM 189 O SER A 27 5.581 32.240 90.248 0.55 2.14 O 0 +ATOM 222 C LYS A 31 8.893 32.734 91.869 0.00 0.00 C 0 +ATOM 184 OD1 ASP A 26 7.901 33.555 84.309 0.72 2.14 O 0 +ATOM 242 OG SER A 33 10.890 34.214 85.094 0.81 6.43 O 0 +ATOM 185 OD2 ASP A 26 6.163 34.642 83.502 0.00 0.00 O 0 +ATOM 232 O ILE A 32 8.106 31.671 88.134 0.00 0.00 O 0 +ATOM 229 N ILE A 32 8.540 31.910 90.883 0.00 0.00 N 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket14_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket14_vert.pqr index f9f9a2b..ab0416e 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket14_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket14_vert.pqr @@ -4,35 +4,37 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 14: -HEADER 0 - Pocket Score : 0.0535 -HEADER 1 - Drug Score : 0.0037 -HEADER 2 - Number of V. Vertices : 16 -HEADER 3 - Mean alpha-sphere radius : 3.8888 -HEADER 4 - Mean alpha-sphere SA : 0.4826 -HEADER 5 - Mean B-factor : 0.6443 -HEADER 6 - Hydrophobicity Score : -16.0000 -HEADER 7 - Polarity Score : 4 -HEADER 8 - Volume Score : 3.6000 -HEADER 9 - Real volume (approximation) : 186.8969 -HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 8.0000 -HEADER 12 - Number of apolar alpha sphere : 9 -HEADER 13 - Proportion of apolar alpha sphere : 0.5625 -ATOM 1 C STP 14 16.180 14.623 59.629 0.00 3.89 -ATOM 2 O STP 14 16.428 14.808 58.817 0.00 4.23 -ATOM 3 C STP 14 15.321 13.791 60.576 0.00 3.43 -ATOM 4 O STP 14 14.340 12.745 60.735 0.00 3.42 -ATOM 5 C STP 14 14.751 13.563 61.643 0.00 3.48 -ATOM 6 C STP 14 14.568 13.358 61.648 0.00 3.48 -ATOM 7 C STP 14 15.272 14.655 61.858 0.00 3.58 -ATOM 8 C STP 14 15.269 14.658 61.861 0.00 3.57 -ATOM 9 C STP 14 16.264 14.997 59.931 0.00 3.90 -ATOM 10 O STP 14 16.482 15.257 59.396 0.00 4.13 -ATOM 11 O STP 14 17.079 16.040 58.511 0.00 4.54 -ATOM 12 O STP 14 17.429 15.955 59.144 0.00 3.93 -ATOM 13 C STP 14 16.956 15.444 58.394 0.00 4.54 -ATOM 14 O STP 14 16.587 15.344 59.248 0.00 4.19 -ATOM 15 O STP 14 17.002 15.845 58.641 0.00 4.48 -ATOM 16 C STP 14 16.643 14.959 60.427 0.00 3.45 +HEADER 0 - Pocket Score : 0.0542 +HEADER 1 - Drug Score : 0.0012 +HEADER 2 - Number of V. Vertices : 18 +HEADER 3 - Mean alpha-sphere radius : 3.9704 +HEADER 4 - Mean alpha-sphere SA : 0.7160 +HEADER 5 - Mean B-factor : 0.3203 +HEADER 6 - Hydrophobicity Score : -12.5000 +HEADER 7 - Polarity Score : 7 +HEADER 8 - Volume Score : 3.3750 +HEADER 9 - Real volume (approximation) : 304.9559 +HEADER 10 - Charge Score : -1 +HEADER 11 - Local hydrophobic density Score : 4.0000 +HEADER 12 - Number of apolar alpha sphere : 5 +HEADER 13 - Proportion of apolar alpha sphere : 0.2778 +ATOM 1 O STP 14 9.338 36.065 91.090 0.00 3.45 +ATOM 2 C STP 14 7.352 35.862 87.495 0.00 3.84 +ATOM 3 O STP 14 6.464 36.682 90.711 0.00 3.98 +ATOM 4 C STP 14 8.709 37.425 90.465 0.00 4.65 +ATOM 5 O STP 14 10.579 36.939 93.392 0.00 3.60 +ATOM 6 C STP 14 10.107 37.502 92.785 0.00 3.91 +ATOM 7 O STP 14 6.429 36.517 90.654 0.00 3.89 +ATOM 8 O STP 14 6.692 35.691 89.955 0.00 3.64 +ATOM 9 C STP 14 8.693 36.612 89.523 0.00 4.54 +ATOM 10 O STP 14 9.334 36.059 91.070 0.00 3.45 +ATOM 11 O STP 14 8.268 37.561 85.906 0.00 4.33 +ATOM 12 O STP 14 8.139 37.480 86.075 0.00 4.31 +ATOM 13 O STP 14 7.321 35.382 87.931 0.00 3.80 +ATOM 14 O STP 14 7.743 35.844 89.059 0.00 4.29 +ATOM 15 O STP 14 7.614 35.704 89.102 0.00 4.18 +ATOM 16 C STP 14 7.919 35.710 89.126 0.00 4.16 +ATOM 17 O STP 14 7.673 35.165 89.318 0.00 3.71 +ATOM 18 O STP 14 7.743 35.221 89.302 0.00 3.75 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket15_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket15_atm.pdb index bbf6728..d91ebb5 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket15_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket15_atm.pdb @@ -3,34 +3,33 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 15: -HEADER 0 - Pocket Score : 0.0506 -HEADER 1 - Drug Score : 0.0009 +HEADER 0 - Pocket Score : 0.0535 +HEADER 1 - Drug Score : 0.0037 HEADER 2 - Number of alpha spheres : 16 -HEADER 3 - Mean alpha-sphere radius : 4.1104 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6900 -HEADER 5 - Mean B-factor of pocket residues : 0.4371 -HEADER 6 - Hydrophobicity Score : -17.1667 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.8333 -HEADER 9 - Pocket volume (Monte Carlo) : 196.9851 -HEADER 10 - Pocket volume (convex hull) : 3.5578 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 5.0000 -HEADER 13 - Number of apolar alpha sphere : 6 -HEADER 14 - Proportion of apolar alpha sphere : 0.3750 -ATOM 334 CB LYS A 44 24.844 20.497 55.529 0.00 0.00 C 0 -ATOM 331 CA LYS A 44 24.899 19.788 56.875 0.00 0.00 C 0 -ATOM 335 CG LYS A 44 23.529 21.227 55.288 0.00 0.00 C 0 -ATOM 333 O LYS A 44 26.064 17.767 56.338 0.00 0.00 O 0 -ATOM 348 O TYR A 46 24.572 16.263 60.265 0.34 3.21 O 0 +HEADER 3 - Mean alpha-sphere radius : 3.8888 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4826 +HEADER 5 - Mean B-factor of pocket residues : 0.6443 +HEADER 6 - Hydrophobicity Score : -16.0000 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Amino Acid based volume Score : 3.6000 +HEADER 9 - Pocket volume (Monte Carlo) : 183.0409 +HEADER 10 - Pocket volume (convex hull) : 1.9495 +HEADER 11 - Charge Score : 1 +HEADER 12 - Local hydrophobic density Score : 8.0000 +HEADER 13 - Number of apolar alpha sphere : 9 +HEADER 14 - Proportion of apolar alpha sphere : 0.5625 +ATOM 1807 CE LYS A 237 12.386 15.417 59.888 0.00 0.00 C 0 +ATOM 1781 CB GLN A 233 19.121 12.742 61.334 0.00 0.00 C 0 +ATOM 1778 CA GLN A 233 17.948 12.306 62.198 0.00 0.00 C 0 +ATOM 1780 O GLN A 233 17.222 10.950 60.347 0.00 0.00 O 0 +ATOM 1808 NZ LYS A 237 12.596 16.583 58.965 0.00 0.00 N 0 +ATOM 1779 C GLN A 233 17.233 11.125 61.563 0.00 0.00 C 0 +ATOM 1794 O GLY A 235 12.035 11.257 62.772 0.67 5.36 O 0 +ATOM 1764 CE1 HIS A 231 15.128 13.089 65.070 0.00 0.00 C 0 +ATOM 381 OD2 ASP A 49 17.559 17.212 62.869 0.00 0.00 O 0 +ATOM 1806 CD LYS A 237 11.932 15.806 61.289 0.00 0.00 C 0 +ATOM 1783 CD GLN A 233 20.729 14.551 60.760 0.00 0.00 C 0 ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0 -ATOM 1784 OE1 GLN A 233 21.280 13.768 59.988 0.00 0.00 O 0 -ATOM 325 O ASP A 43 24.833 19.178 59.600 0.00 0.00 O 0 -ATOM 330 N LYS A 44 24.862 20.754 57.979 0.00 0.00 N 0 -ATOM 324 C ASP A 43 24.794 20.367 59.251 0.00 0.00 C 0 -ATOM 322 N ASP A 43 23.405 21.590 60.898 0.00 0.00 N 0 -ATOM 317 CB LYS A 42 20.194 23.040 60.670 0.00 0.00 C 0 -ATOM 380 OD1 ASP A 49 19.507 17.934 62.164 0.00 0.00 O 0 -ATOM 315 C LYS A 42 22.679 22.709 60.884 0.00 0.00 C 0 +ATOM 1782 CG GLN A 233 19.702 14.065 61.739 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket15_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket15_vert.pqr index 8a986fa..c409bf9 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket15_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket15_vert.pqr @@ -4,35 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 15: -HEADER 0 - Pocket Score : 0.0506 -HEADER 1 - Drug Score : 0.0009 +HEADER 0 - Pocket Score : 0.0535 +HEADER 1 - Drug Score : 0.0037 HEADER 2 - Number of V. Vertices : 16 -HEADER 3 - Mean alpha-sphere radius : 4.1104 -HEADER 4 - Mean alpha-sphere SA : 0.6900 -HEADER 5 - Mean B-factor : 0.4371 -HEADER 6 - Hydrophobicity Score : -17.1667 -HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.8333 -HEADER 9 - Real volume (approximation) : 196.9851 -HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 5.0000 -HEADER 12 - Number of apolar alpha sphere : 6 -HEADER 13 - Proportion of apolar alpha sphere : 0.3750 -ATOM 1 C STP 15 22.389 17.452 54.886 0.00 3.96 -ATOM 2 O STP 15 22.198 16.774 57.024 0.00 4.05 -ATOM 3 O STP 15 22.229 16.299 56.854 0.00 4.14 -ATOM 4 O STP 15 22.220 17.437 57.715 0.00 3.66 -ATOM 5 O STP 15 20.872 19.853 58.188 0.00 4.10 -ATOM 6 O STP 15 20.689 19.468 58.320 0.00 4.30 -ATOM 7 O STP 15 20.840 19.375 58.516 0.00 4.14 -ATOM 8 C STP 15 20.725 19.638 58.115 0.00 4.29 -ATOM 9 C STP 15 20.595 19.419 58.109 0.00 4.45 -ATOM 10 O STP 15 20.773 19.325 58.353 0.00 4.25 -ATOM 11 O STP 15 20.607 19.377 58.096 0.00 4.45 -ATOM 12 O STP 15 20.759 19.246 58.085 0.00 4.35 -ATOM 13 C STP 15 20.667 19.316 58.064 0.00 4.42 -ATOM 14 C STP 15 20.779 19.405 58.047 0.00 4.30 -ATOM 15 O STP 15 21.425 21.065 58.117 0.00 3.45 -ATOM 16 C STP 15 21.453 21.222 58.033 0.00 3.44 +HEADER 3 - Mean alpha-sphere radius : 3.8888 +HEADER 4 - Mean alpha-sphere SA : 0.4826 +HEADER 5 - Mean B-factor : 0.6443 +HEADER 6 - Hydrophobicity Score : -16.0000 +HEADER 7 - Polarity Score : 4 +HEADER 8 - Volume Score : 3.6000 +HEADER 9 - Real volume (approximation) : 183.0409 +HEADER 10 - Charge Score : 1 +HEADER 11 - Local hydrophobic density Score : 8.0000 +HEADER 12 - Number of apolar alpha sphere : 9 +HEADER 13 - Proportion of apolar alpha sphere : 0.5625 +ATOM 1 C STP 15 16.180 14.623 59.629 0.00 3.89 +ATOM 2 O STP 15 16.428 14.808 58.817 0.00 4.23 +ATOM 3 C STP 15 15.321 13.791 60.576 0.00 3.43 +ATOM 4 O STP 15 14.340 12.745 60.735 0.00 3.42 +ATOM 5 C STP 15 14.751 13.563 61.643 0.00 3.48 +ATOM 6 C STP 15 14.568 13.358 61.648 0.00 3.48 +ATOM 7 C STP 15 15.272 14.655 61.858 0.00 3.58 +ATOM 8 C STP 15 15.269 14.658 61.861 0.00 3.57 +ATOM 9 C STP 15 16.264 14.997 59.931 0.00 3.90 +ATOM 10 O STP 15 16.482 15.257 59.396 0.00 4.13 +ATOM 11 O STP 15 17.079 16.040 58.511 0.00 4.54 +ATOM 12 O STP 15 17.429 15.955 59.144 0.00 3.93 +ATOM 13 C STP 15 16.956 15.444 58.394 0.00 4.54 +ATOM 14 O STP 15 16.587 15.344 59.248 0.00 4.19 +ATOM 15 O STP 15 17.002 15.845 58.641 0.00 4.48 +ATOM 16 C STP 15 16.643 14.959 60.427 0.00 3.45 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket16_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket16_atm.pdb index 3203575..a1fc14f 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket16_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket16_atm.pdb @@ -3,36 +3,34 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 16: -HEADER 0 - Pocket Score : 0.0203 -HEADER 1 - Drug Score : 0.0000 -HEADER 2 - Number of alpha spheres : 19 -HEADER 3 - Mean alpha-sphere radius : 3.9971 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4730 -HEADER 5 - Mean B-factor of pocket residues : 0.1876 -HEADER 6 - Hydrophobicity Score : -11.0000 +HEADER 0 - Pocket Score : 0.0506 +HEADER 1 - Drug Score : 0.0009 +HEADER 2 - Number of alpha spheres : 16 +HEADER 3 - Mean alpha-sphere radius : 4.1104 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6900 +HEADER 5 - Mean B-factor of pocket residues : 0.4371 +HEADER 6 - Hydrophobicity Score : -17.1667 HEADER 7 - Polarity Score : 6 -HEADER 8 - Amino Acid based volume Score : 4.2500 -HEADER 9 - Pocket volume (Monte Carlo) : 347.1650 -HEADER 10 - Pocket volume (convex hull) : 19.3151 -HEADER 11 - Charge Score : 2 -HEADER 12 - Local hydrophobic density Score : 0.0000 -HEADER 13 - Number of apolar alpha sphere : 0 -HEADER 14 - Proportion of apolar alpha sphere : 0.0000 -ATOM 2072 NZ LYS A 267 21.232 17.057 103.463 0.00 0.00 N 0 -ATOM 1374 OD1 ASP A 182 25.891 19.828 106.719 0.00 0.00 O 0 -ATOM 1373 CG ASP A 182 25.737 18.614 107.055 0.00 0.00 C 0 -ATOM 1375 OD2 ASP A 182 26.614 17.755 106.826 0.57 6.43 O 0 -ATOM 1258 OE2 GLU A 167 22.154 19.770 100.539 0.49 6.43 O 0 -ATOM 1122 NH2 ARG A 150 28.648 18.846 99.039 0.00 0.00 N 0 -ATOM 1257 OE1 GLU A 167 23.259 19.698 98.658 0.64 4.29 O 0 -ATOM 1256 CD GLU A 167 22.667 20.332 99.556 0.00 0.00 C 0 -ATOM 1361 CB ARG A 181 21.657 21.611 105.274 0.00 0.00 C 0 -ATOM 1262 O ALA A 168 24.996 23.528 101.463 0.79 4.29 O 0 -ATOM 1357 N ARG A 181 23.678 22.613 106.207 0.40 1.09 N 0 -ATOM 1363 CD ARG A 181 20.986 21.938 102.909 0.00 0.00 C 0 -ATOM 1270 ND1 HIS A 169 29.815 22.586 100.696 0.00 0.00 N 0 -ATOM 1267 O HIS A 169 28.732 24.187 103.758 0.12 9.64 O 0 -ATOM 1354 CA GLY A 180 25.819 23.642 106.568 0.00 0.00 C 0 -ATOM 1265 CA HIS A 169 27.562 24.520 101.665 0.00 0.00 C 0 +HEADER 8 - Amino Acid based volume Score : 4.8333 +HEADER 9 - Pocket volume (Monte Carlo) : 205.8754 +HEADER 10 - Pocket volume (convex hull) : 3.5578 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 5.0000 +HEADER 13 - Number of apolar alpha sphere : 6 +HEADER 14 - Proportion of apolar alpha sphere : 0.3750 +ATOM 334 CB LYS A 44 24.844 20.497 55.529 0.00 0.00 C 0 +ATOM 331 CA LYS A 44 24.899 19.788 56.875 0.00 0.00 C 0 +ATOM 335 CG LYS A 44 23.529 21.227 55.288 0.00 0.00 C 0 +ATOM 333 O LYS A 44 26.064 17.767 56.338 0.00 0.00 O 0 +ATOM 348 O TYR A 46 24.572 16.263 60.265 0.34 3.21 O 0 +ATOM 1785 NE2 GLN A 233 21.004 15.845 60.781 0.36 9.84 N 0 +ATOM 1784 OE1 GLN A 233 21.280 13.768 59.988 0.00 0.00 O 0 +ATOM 325 O ASP A 43 24.833 19.178 59.600 0.00 0.00 O 0 +ATOM 330 N LYS A 44 24.862 20.754 57.979 0.00 0.00 N 0 +ATOM 324 C ASP A 43 24.794 20.367 59.251 0.00 0.00 C 0 +ATOM 322 N ASP A 43 23.405 21.590 60.898 0.00 0.00 N 0 +ATOM 317 CB LYS A 42 20.194 23.040 60.670 0.00 0.00 C 0 +ATOM 380 OD1 ASP A 49 19.507 17.934 62.164 0.00 0.00 O 0 +ATOM 315 C LYS A 42 22.679 22.709 60.884 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket16_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket16_vert.pqr index a356c40..d782a97 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket16_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket16_vert.pqr @@ -4,38 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 16: -HEADER 0 - Pocket Score : 0.0203 -HEADER 1 - Drug Score : 0.0000 -HEADER 2 - Number of V. Vertices : 19 -HEADER 3 - Mean alpha-sphere radius : 3.9971 -HEADER 4 - Mean alpha-sphere SA : 0.4730 -HEADER 5 - Mean B-factor : 0.1876 -HEADER 6 - Hydrophobicity Score : -11.0000 +HEADER 0 - Pocket Score : 0.0506 +HEADER 1 - Drug Score : 0.0009 +HEADER 2 - Number of V. Vertices : 16 +HEADER 3 - Mean alpha-sphere radius : 4.1104 +HEADER 4 - Mean alpha-sphere SA : 0.6900 +HEADER 5 - Mean B-factor : 0.4371 +HEADER 6 - Hydrophobicity Score : -17.1667 HEADER 7 - Polarity Score : 6 -HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 347.1650 -HEADER 10 - Charge Score : 2 -HEADER 11 - Local hydrophobic density Score : 0.0000 -HEADER 12 - Number of apolar alpha sphere : 0 -HEADER 13 - Proportion of apolar alpha sphere : 0.0000 -ATOM 1 O STP 16 25.174 18.219 102.974 0.00 4.14 -ATOM 2 O STP 16 25.199 18.226 102.932 0.00 4.17 -ATOM 3 O STP 16 25.326 16.386 101.266 0.00 4.69 -ATOM 4 O STP 16 25.788 19.373 101.422 0.00 3.76 -ATOM 5 O STP 16 25.705 17.371 102.299 0.00 4.63 -ATOM 6 O STP 16 25.906 18.450 102.503 0.00 4.44 -ATOM 7 O STP 16 24.018 19.385 103.636 0.00 3.63 -ATOM 8 O STP 16 25.933 20.105 101.001 0.00 3.58 -ATOM 9 O STP 16 25.897 19.725 101.681 0.00 3.91 -ATOM 10 O STP 16 26.028 19.445 102.420 0.00 4.32 -ATOM 11 O STP 16 24.536 20.354 103.313 0.00 3.70 -ATOM 12 O STP 16 24.560 20.478 103.397 0.00 3.64 -ATOM 13 O STP 16 24.145 20.692 103.141 0.00 3.40 -ATOM 14 O STP 16 27.092 20.122 102.715 0.00 4.19 -ATOM 15 O STP 16 27.217 20.540 102.988 0.00 4.02 -ATOM 16 O STP 16 28.526 19.406 103.321 0.00 4.32 -ATOM 17 O STP 16 29.585 19.821 104.201 0.00 4.47 -ATOM 18 O STP 16 26.471 21.638 103.888 0.00 3.41 -ATOM 19 O STP 16 27.293 21.174 102.683 0.00 3.51 +HEADER 8 - Volume Score : 4.8333 +HEADER 9 - Real volume (approximation) : 205.8754 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 5.0000 +HEADER 12 - Number of apolar alpha sphere : 6 +HEADER 13 - Proportion of apolar alpha sphere : 0.3750 +ATOM 1 C STP 16 22.389 17.452 54.886 0.00 3.96 +ATOM 2 O STP 16 22.198 16.774 57.024 0.00 4.05 +ATOM 3 O STP 16 22.229 16.299 56.854 0.00 4.14 +ATOM 4 O STP 16 22.220 17.437 57.715 0.00 3.66 +ATOM 5 O STP 16 20.872 19.853 58.188 0.00 4.10 +ATOM 6 O STP 16 20.689 19.468 58.320 0.00 4.30 +ATOM 7 O STP 16 20.840 19.375 58.516 0.00 4.14 +ATOM 8 C STP 16 20.725 19.638 58.115 0.00 4.29 +ATOM 9 C STP 16 20.595 19.419 58.109 0.00 4.45 +ATOM 10 O STP 16 20.773 19.325 58.353 0.00 4.25 +ATOM 11 O STP 16 20.607 19.377 58.096 0.00 4.45 +ATOM 12 O STP 16 20.759 19.246 58.085 0.00 4.35 +ATOM 13 C STP 16 20.667 19.316 58.064 0.00 4.42 +ATOM 14 C STP 16 20.779 19.405 58.047 0.00 4.30 +ATOM 15 O STP 16 21.425 21.065 58.117 0.00 3.45 +ATOM 16 C STP 16 21.453 21.222 58.033 0.00 3.44 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket17_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket17_atm.pdb index 864cb54..c9d5bc7 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket17_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket17_atm.pdb @@ -3,34 +3,36 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 17: -HEADER 0 - Pocket Score : 0.0014 -HEADER 1 - Drug Score : 0.0017 -HEADER 2 - Number of alpha spheres : 17 -HEADER 3 - Mean alpha-sphere radius : 3.8058 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5898 -HEADER 5 - Mean B-factor of pocket residues : 0.2492 -HEADER 6 - Hydrophobicity Score : 32.0000 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Amino Acid based volume Score : 5.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 162.0502 -HEADER 10 - Pocket volume (convex hull) : 4.4572 -HEADER 11 - Charge Score : 0 -HEADER 12 - Local hydrophobic density Score : 6.0000 -HEADER 13 - Number of apolar alpha sphere : 7 -HEADER 14 - Proportion of apolar alpha sphere : 0.4118 -ATOM 764 O TYR A 99 27.955 20.779 80.311 0.70 1.07 O 0 -ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0 -ATOM 967 CD1 ILE A 124 30.114 21.018 77.854 0.00 0.00 C 0 -ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0 -ATOM 749 O VAL A 97 26.637 14.844 76.325 0.00 0.00 O 0 -ATOM 771 CZ TYR A 99 26.046 15.958 82.151 0.00 0.00 C 0 -ATOM 754 CA ASP A 98 26.374 17.537 76.964 0.00 0.00 C 0 -ATOM 770 CE2 TYR A 99 25.133 15.993 81.119 0.00 0.00 C 0 -ATOM 772 OH TYR A 99 26.489 14.737 82.601 0.48 9.64 O 0 -ATOM 789 CB LYS A 102 30.136 19.311 82.498 0.00 0.00 C 0 -ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0 -ATOM 788 O LYS A 102 30.089 17.692 85.011 0.48 7.50 O 0 -ATOM 791 CD LYS A 102 32.300 19.671 81.149 0.00 0.00 C 0 -ATOM 769 CE1 TYR A 99 26.549 17.140 82.695 0.00 0.00 C 0 +HEADER 0 - Pocket Score : 0.0203 +HEADER 1 - Drug Score : 0.0000 +HEADER 2 - Number of alpha spheres : 19 +HEADER 3 - Mean alpha-sphere radius : 3.9971 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4730 +HEADER 5 - Mean B-factor of pocket residues : 0.1876 +HEADER 6 - Hydrophobicity Score : -11.0000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Amino Acid based volume Score : 4.2500 +HEADER 9 - Pocket volume (Monte Carlo) : 349.5957 +HEADER 10 - Pocket volume (convex hull) : 19.3151 +HEADER 11 - Charge Score : 2 +HEADER 12 - Local hydrophobic density Score : 0.0000 +HEADER 13 - Number of apolar alpha sphere : 0 +HEADER 14 - Proportion of apolar alpha sphere : 0.0000 +ATOM 2072 NZ LYS A 267 21.232 17.057 103.463 0.00 0.00 N 0 +ATOM 1374 OD1 ASP A 182 25.891 19.828 106.719 0.00 0.00 O 0 +ATOM 1373 CG ASP A 182 25.737 18.614 107.055 0.00 0.00 C 0 +ATOM 1375 OD2 ASP A 182 26.614 17.755 106.826 0.57 6.43 O 0 +ATOM 1258 OE2 GLU A 167 22.154 19.770 100.539 0.49 6.43 O 0 +ATOM 1122 NH2 ARG A 150 28.648 18.846 99.039 0.00 0.00 N 0 +ATOM 1257 OE1 GLU A 167 23.259 19.698 98.658 0.64 4.29 O 0 +ATOM 1256 CD GLU A 167 22.667 20.332 99.556 0.00 0.00 C 0 +ATOM 1361 CB ARG A 181 21.657 21.611 105.274 0.00 0.00 C 0 +ATOM 1262 O ALA A 168 24.996 23.528 101.463 0.79 4.29 O 0 +ATOM 1357 N ARG A 181 23.678 22.613 106.207 0.40 1.09 N 0 +ATOM 1363 CD ARG A 181 20.986 21.938 102.909 0.00 0.00 C 0 +ATOM 1270 ND1 HIS A 169 29.815 22.586 100.696 0.00 0.00 N 0 +ATOM 1267 O HIS A 169 28.732 24.187 103.758 0.12 9.64 O 0 +ATOM 1354 CA GLY A 180 25.819 23.642 106.568 0.00 0.00 C 0 +ATOM 1265 CA HIS A 169 27.562 24.520 101.665 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket17_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket17_vert.pqr index e74ab7a..81d7cd6 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket17_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket17_vert.pqr @@ -4,36 +4,38 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 17: -HEADER 0 - Pocket Score : 0.0014 -HEADER 1 - Drug Score : 0.0017 -HEADER 2 - Number of V. Vertices : 17 -HEADER 3 - Mean alpha-sphere radius : 3.8058 -HEADER 4 - Mean alpha-sphere SA : 0.5898 -HEADER 5 - Mean B-factor : 0.2492 -HEADER 6 - Hydrophobicity Score : 32.0000 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 162.0502 -HEADER 10 - Charge Score : 0 -HEADER 11 - Local hydrophobic density Score : 6.0000 -HEADER 12 - Number of apolar alpha sphere : 7 -HEADER 13 - Proportion of apolar alpha sphere : 0.4118 -ATOM 1 O STP 17 29.588 17.664 79.254 0.00 3.67 -ATOM 2 C STP 17 28.147 15.706 79.363 0.00 3.50 -ATOM 3 O STP 17 27.964 14.902 79.498 0.00 3.44 -ATOM 4 O STP 17 28.650 15.745 79.406 0.00 3.79 -ATOM 5 O STP 17 29.000 15.290 79.529 0.00 4.01 -ATOM 6 C STP 17 32.041 16.089 82.237 0.00 3.75 -ATOM 7 O STP 17 29.829 15.757 79.981 0.00 4.37 -ATOM 8 O STP 17 29.587 17.657 79.261 0.00 3.68 -ATOM 9 C STP 17 29.919 17.601 79.235 0.00 3.69 -ATOM 10 O STP 17 29.593 17.661 79.258 0.00 3.68 -ATOM 11 O STP 17 29.732 15.881 82.059 0.00 3.48 -ATOM 12 C STP 17 29.621 15.938 80.677 0.00 3.87 -ATOM 13 O STP 17 29.123 16.675 79.719 0.00 3.96 -ATOM 14 C STP 17 29.211 16.534 79.762 0.00 4.01 -ATOM 15 O STP 17 29.069 16.638 79.701 0.00 3.95 -ATOM 16 C STP 17 29.064 16.625 79.701 0.00 3.94 -ATOM 17 C STP 17 29.034 16.637 79.702 0.00 3.92 +HEADER 0 - Pocket Score : 0.0203 +HEADER 1 - Drug Score : 0.0000 +HEADER 2 - Number of V. Vertices : 19 +HEADER 3 - Mean alpha-sphere radius : 3.9971 +HEADER 4 - Mean alpha-sphere SA : 0.4730 +HEADER 5 - Mean B-factor : 0.1876 +HEADER 6 - Hydrophobicity Score : -11.0000 +HEADER 7 - Polarity Score : 6 +HEADER 8 - Volume Score : 4.2500 +HEADER 9 - Real volume (approximation) : 349.5957 +HEADER 10 - Charge Score : 2 +HEADER 11 - Local hydrophobic density Score : 0.0000 +HEADER 12 - Number of apolar alpha sphere : 0 +HEADER 13 - Proportion of apolar alpha sphere : 0.0000 +ATOM 1 O STP 17 25.174 18.219 102.974 0.00 4.14 +ATOM 2 O STP 17 25.199 18.226 102.932 0.00 4.17 +ATOM 3 O STP 17 25.326 16.386 101.266 0.00 4.69 +ATOM 4 O STP 17 25.788 19.373 101.422 0.00 3.76 +ATOM 5 O STP 17 25.705 17.371 102.299 0.00 4.63 +ATOM 6 O STP 17 25.906 18.450 102.503 0.00 4.44 +ATOM 7 O STP 17 24.018 19.385 103.636 0.00 3.63 +ATOM 8 O STP 17 25.933 20.105 101.001 0.00 3.58 +ATOM 9 O STP 17 25.897 19.725 101.681 0.00 3.91 +ATOM 10 O STP 17 26.028 19.445 102.420 0.00 4.32 +ATOM 11 O STP 17 24.536 20.354 103.313 0.00 3.70 +ATOM 12 O STP 17 24.560 20.478 103.397 0.00 3.64 +ATOM 13 O STP 17 24.145 20.692 103.141 0.00 3.40 +ATOM 14 O STP 17 27.092 20.122 102.715 0.00 4.19 +ATOM 15 O STP 17 27.217 20.540 102.988 0.00 4.02 +ATOM 16 O STP 17 28.526 19.406 103.321 0.00 4.32 +ATOM 17 O STP 17 29.585 19.821 104.201 0.00 4.47 +ATOM 18 O STP 17 26.471 21.638 103.888 0.00 3.41 +ATOM 19 O STP 17 27.293 21.174 102.683 0.00 3.51 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket18_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket18_atm.pdb new file mode 100644 index 0000000..cd79fb4 --- /dev/null +++ b/tests/reference_output/3LKF_out/pockets/pocket18_atm.pdb @@ -0,0 +1,36 @@ +HEADER +HEADER This is a pdb format file writen by the programm fpocket. +HEADER It represents the atoms contacted by the voronoi vertices of the pocket. +HEADER +HEADER Information about the pocket 18: +HEADER 0 - Pocket Score : 0.0014 +HEADER 1 - Drug Score : 0.0017 +HEADER 2 - Number of alpha spheres : 17 +HEADER 3 - Mean alpha-sphere radius : 3.8058 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5898 +HEADER 5 - Mean B-factor of pocket residues : 0.2492 +HEADER 6 - Hydrophobicity Score : 32.0000 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Amino Acid based volume Score : 5.0000 +HEADER 9 - Pocket volume (Monte Carlo) : 162.6036 +HEADER 10 - Pocket volume (convex hull) : 4.4572 +HEADER 11 - Charge Score : 0 +HEADER 12 - Local hydrophobic density Score : 6.0000 +HEADER 13 - Number of apolar alpha sphere : 7 +HEADER 14 - Proportion of apolar alpha sphere : 0.4118 +ATOM 764 O TYR A 99 27.955 20.779 80.311 0.70 1.07 O 0 +ATOM 761 N TYR A 99 26.358 19.300 78.639 0.64 1.09 N 0 +ATOM 967 CD1 ILE A 124 30.114 21.018 77.854 0.00 0.00 C 0 +ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0 +ATOM 749 O VAL A 97 26.637 14.844 76.325 0.00 0.00 O 0 +ATOM 771 CZ TYR A 99 26.046 15.958 82.151 0.00 0.00 C 0 +ATOM 754 CA ASP A 98 26.374 17.537 76.964 0.00 0.00 C 0 +ATOM 770 CE2 TYR A 99 25.133 15.993 81.119 0.00 0.00 C 0 +ATOM 772 OH TYR A 99 26.489 14.737 82.601 0.48 9.64 O 0 +ATOM 789 CB LYS A 102 30.136 19.311 82.498 0.00 0.00 C 0 +ATOM 790 CG LYS A 102 31.581 19.805 82.481 0.00 0.00 C 0 +ATOM 788 O LYS A 102 30.089 17.692 85.011 0.48 7.50 O 0 +ATOM 791 CD LYS A 102 32.300 19.671 81.149 0.00 0.00 C 0 +ATOM 769 CE1 TYR A 99 26.549 17.140 82.695 0.00 0.00 C 0 +TER +END diff --git a/tests/reference_output/3LKF_out/pockets/pocket18_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket18_vert.pqr new file mode 100644 index 0000000..db3b1d4 --- /dev/null +++ b/tests/reference_output/3LKF_out/pockets/pocket18_vert.pqr @@ -0,0 +1,39 @@ +HEADER +HEADER This is a pqr format file writen by the programm fpocket. +HEADER It represent the voronoi vertices of a single pocket found by the +HEADER algorithm. +HEADER +HEADER Information about the pocket 18: +HEADER 0 - Pocket Score : 0.0014 +HEADER 1 - Drug Score : 0.0017 +HEADER 2 - Number of V. Vertices : 17 +HEADER 3 - Mean alpha-sphere radius : 3.8058 +HEADER 4 - Mean alpha-sphere SA : 0.5898 +HEADER 5 - Mean B-factor : 0.2492 +HEADER 6 - Hydrophobicity Score : 32.0000 +HEADER 7 - Polarity Score : 3 +HEADER 8 - Volume Score : 5.0000 +HEADER 9 - Real volume (approximation) : 162.6036 +HEADER 10 - Charge Score : 0 +HEADER 11 - Local hydrophobic density Score : 6.0000 +HEADER 12 - Number of apolar alpha sphere : 7 +HEADER 13 - Proportion of apolar alpha sphere : 0.4118 +ATOM 1 O STP 18 29.588 17.664 79.254 0.00 3.67 +ATOM 2 C STP 18 28.147 15.706 79.363 0.00 3.50 +ATOM 3 O STP 18 27.964 14.902 79.498 0.00 3.44 +ATOM 4 O STP 18 28.650 15.745 79.406 0.00 3.79 +ATOM 5 O STP 18 29.000 15.290 79.529 0.00 4.01 +ATOM 6 C STP 18 32.041 16.089 82.237 0.00 3.75 +ATOM 7 O STP 18 29.829 15.757 79.981 0.00 4.37 +ATOM 8 O STP 18 29.587 17.657 79.261 0.00 3.68 +ATOM 9 C STP 18 29.919 17.601 79.235 0.00 3.69 +ATOM 10 O STP 18 29.593 17.661 79.258 0.00 3.68 +ATOM 11 O STP 18 29.732 15.881 82.059 0.00 3.48 +ATOM 12 C STP 18 29.621 15.938 80.677 0.00 3.87 +ATOM 13 O STP 18 29.123 16.675 79.719 0.00 3.96 +ATOM 14 C STP 18 29.211 16.534 79.762 0.00 4.01 +ATOM 15 O STP 18 29.069 16.638 79.701 0.00 3.95 +ATOM 16 C STP 18 29.064 16.625 79.701 0.00 3.94 +ATOM 17 C STP 18 29.034 16.637 79.702 0.00 3.92 +TER +END diff --git a/tests/reference_output/3LKF_out/pockets/pocket1_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket1_atm.pdb index d1d43e5..2da2d64 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket1_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket1_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.3219 HEADER 6 - Hydrophobicity Score : 18.7000 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 4.4000 -HEADER 9 - Pocket volume (Monte Carlo) : 329.7086 +HEADER 9 - Pocket volume (Monte Carlo) : 315.7511 HEADER 10 - Pocket volume (convex hull) : 31.2907 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket1_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket1_vert.pqr index 793da1c..aac41cf 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket1_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket1_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3219 HEADER 6 - Hydrophobicity Score : 18.7000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.4000 -HEADER 9 - Real volume (approximation) : 329.7086 +HEADER 9 - Real volume (approximation) : 315.7511 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3LKF_out/pockets/pocket2_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket2_atm.pdb index 560b362..a19d618 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket2_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket2_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2409 HEADER 6 - Hydrophobicity Score : 27.8750 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 4.5000 -HEADER 9 - Pocket volume (Monte Carlo) : 201.8569 +HEADER 9 - Pocket volume (Monte Carlo) : 201.2050 HEADER 10 - Pocket volume (convex hull) : 10.3917 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket2_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket2_vert.pqr index fd8f417..9683694 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket2_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket2_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2409 HEADER 6 - Hydrophobicity Score : 27.8750 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 201.8569 +HEADER 9 - Real volume (approximation) : 201.2050 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3LKF_out/pockets/pocket3_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket3_atm.pdb index bc82089..64efdf5 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket3_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket3_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2102 HEADER 6 - Hydrophobicity Score : 2.8571 HEADER 7 - Polarity Score : 10 HEADER 8 - Amino Acid based volume Score : 3.7857 -HEADER 9 - Pocket volume (Monte Carlo) : 504.1623 +HEADER 9 - Pocket volume (Monte Carlo) : 498.7066 HEADER 10 - Pocket volume (convex hull) : 109.5002 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 16.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket3_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket3_vert.pqr index 22296fe..d3ee623 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket3_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket3_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2102 HEADER 6 - Hydrophobicity Score : 2.8571 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.7857 -HEADER 9 - Real volume (approximation) : 504.1623 +HEADER 9 - Real volume (approximation) : 498.7066 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 16.0000 HEADER 12 - Number of apolar alpha sphere : 17 diff --git a/tests/reference_output/3LKF_out/pockets/pocket4_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket4_atm.pdb index 93b03db..2f6a568 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket4_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket4_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2858 HEADER 6 - Hydrophobicity Score : 17.2000 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 4.3000 -HEADER 9 - Pocket volume (Monte Carlo) : 374.3086 +HEADER 9 - Pocket volume (Monte Carlo) : 376.7313 HEADER 10 - Pocket volume (convex hull) : 31.0676 HEADER 11 - Charge Score : 1 HEADER 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket4_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket4_vert.pqr index 0c4eaf0..e1b5406 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket4_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket4_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2858 HEADER 6 - Hydrophobicity Score : 17.2000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3000 -HEADER 9 - Real volume (approximation) : 374.3086 +HEADER 9 - Real volume (approximation) : 376.7313 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3LKF_out/pockets/pocket5_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket5_atm.pdb index b1a54a8..7e65142 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket5_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket5_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2080 HEADER 6 - Hydrophobicity Score : 0.8750 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 4.5000 -HEADER 9 - Pocket volume (Monte Carlo) : 438.4191 +HEADER 9 - Pocket volume (Monte Carlo) : 439.5221 HEADER 10 - Pocket volume (convex hull) : 34.8219 HEADER 11 - Charge Score : 3 HEADER 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket5_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket5_vert.pqr index 04cc8ff..97b9602 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket5_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket5_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2080 HEADER 6 - Hydrophobicity Score : 0.8750 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 438.4191 +HEADER 9 - Real volume (approximation) : 439.5221 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3LKF_out/pockets/pocket6_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket6_atm.pdb index 49847b8..733120f 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket6_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket6_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2947 HEADER 6 - Hydrophobicity Score : 29.7143 HEADER 7 - Polarity Score : 3 HEADER 8 - Amino Acid based volume Score : 4.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 309.0252 +HEADER 9 - Pocket volume (Monte Carlo) : 311.2184 HEADER 10 - Pocket volume (convex hull) : 9.3117 HEADER 11 - Charge Score : 1 HEADER 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket6_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket6_vert.pqr index b10e236..e59e1fb 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket6_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket6_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2947 HEADER 6 - Hydrophobicity Score : 29.7143 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 309.0252 +HEADER 9 - Real volume (approximation) : 311.2184 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3LKF_out/pockets/pocket7_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket7_atm.pdb index 2f83d33..d509e38 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket7_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket7_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2216 HEADER 6 - Hydrophobicity Score : 9.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 4.1250 -HEADER 9 - Pocket volume (Monte Carlo) : 226.4781 +HEADER 9 - Pocket volume (Monte Carlo) : 225.5520 HEADER 10 - Pocket volume (convex hull) : 7.7981 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3LKF_out/pockets/pocket7_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket7_vert.pqr index 327452e..9773ea9 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket7_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket7_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2216 HEADER 6 - Hydrophobicity Score : 9.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 226.4781 +HEADER 9 - Real volume (approximation) : 225.5520 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3LKF_out/pockets/pocket8_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket8_atm.pdb index 52815c1..93c6e80 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket8_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket8_atm.pdb @@ -3,41 +3,38 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 8: -HEADER 0 - Pocket Score : 0.1044 -HEADER 1 - Drug Score : 0.0008 -HEADER 2 - Number of alpha spheres : 32 -HEADER 3 - Mean alpha-sphere radius : 3.9668 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4807 -HEADER 5 - Mean B-factor of pocket residues : 0.2179 -HEADER 6 - Hydrophobicity Score : 23.8000 +HEADER 0 - Pocket Score : 0.1050 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of alpha spheres : 16 +HEADER 3 - Mean alpha-sphere radius : 3.7843 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5291 +HEADER 5 - Mean B-factor of pocket residues : 0.2763 +HEADER 6 - Hydrophobicity Score : 23.5556 HEADER 7 - Polarity Score : 5 -HEADER 8 - Amino Acid based volume Score : 4.4000 -HEADER 9 - Pocket volume (Monte Carlo) : 365.4290 -HEADER 10 - Pocket volume (convex hull) : 29.5748 -HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 4.0000 -HEADER 13 - Number of apolar alpha sphere : 5 -HEADER 14 - Proportion of apolar alpha sphere : 0.1562 -ATOM 1295 CB MET A 172 31.176 32.477 107.659 0.00 0.00 C 0 -ATOM 1294 O MET A 172 28.129 33.120 108.132 0.39 5.36 O 0 -ATOM 1093 OE2 GLU A 147 30.641 35.901 100.023 0.00 0.00 O 0 -ATOM 1099 OG SER A 148 28.119 31.906 101.760 0.43 5.36 O 0 -ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0 -ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0 -ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0 -ATOM 1628 N LEU A 215 23.068 35.574 100.141 0.53 2.19 N 0 -ATOM 1092 OE1 GLU A 147 29.511 36.550 98.264 0.91 8.57 O 0 -ATOM 1091 CD GLU A 147 29.907 35.655 99.047 0.00 0.00 C 0 -ATOM 1089 CB GLU A 147 28.410 33.985 97.774 0.00 0.00 C 0 -ATOM 1616 O MET A 213 23.428 36.581 103.479 0.43 2.14 O 0 -ATOM 1291 N MET A 172 29.340 31.060 106.831 0.36 2.19 N 0 -ATOM 1607 O GLN A 212 25.407 36.238 106.834 0.36 7.50 O 0 -ATOM 1615 C MET A 213 23.352 35.512 104.081 0.00 0.00 C 0 -ATOM 1621 N PRO A 214 23.629 34.355 103.476 0.00 0.00 N 0 -ATOM 1626 CG PRO A 214 24.594 32.291 103.071 0.00 0.00 C 0 -ATOM 1597 O HIS A 211 24.574 40.100 104.997 0.00 0.00 O 0 -ATOM 1622 CA PRO A 214 23.948 34.336 102.044 0.00 0.00 C 0 -ATOM 1090 CG GLU A 147 29.505 34.191 98.823 0.00 0.00 C 0 -ATOM 1635 CD2 LEU A 215 23.946 38.711 98.884 0.00 0.00 C 0 +HEADER 8 - Amino Acid based volume Score : 3.5556 +HEADER 9 - Pocket volume (Monte Carlo) : 265.1202 +HEADER 10 - Pocket volume (convex hull) : 16.0237 +HEADER 11 - Charge Score : -2 +HEADER 12 - Local hydrophobic density Score : 2.0000 +HEADER 13 - Number of apolar alpha sphere : 3 +HEADER 14 - Proportion of apolar alpha sphere : 0.1875 +ATOM 356 OH TYR A 46 27.666 14.611 66.903 0.58 9.64 O 0 +ATOM 760 OD2 ASP A 98 27.836 16.940 74.026 0.69 7.50 O 0 +ATOM 752 CG2 VAL A 97 24.745 15.868 73.048 0.00 0.00 C 0 +ATOM 750 CB VAL A 97 24.911 14.527 73.761 0.00 0.00 C 0 +ATOM 751 CG1 VAL A 97 24.075 13.422 73.090 0.00 0.00 C 0 +ATOM 1755 OG SER A 230 22.849 14.473 68.973 0.66 1.07 O 0 +ATOM 944 OD1 ASP A 121 34.083 18.153 70.081 0.00 0.00 O 0 +ATOM 949 O ILE A 122 32.510 19.441 73.044 0.48 8.57 O 0 +ATOM 759 OD1 ASP A 98 29.154 16.631 75.757 0.44 9.64 O 0 +ATOM 951 CG1 ILE A 122 28.399 19.597 71.448 0.00 0.00 C 0 +ATOM 937 O GLY A 120 29.502 18.222 67.822 0.66 4.29 O 0 +ATOM 946 N ILE A 122 31.302 19.530 70.512 0.00 0.00 N 0 +ATOM 939 CA ASP A 121 32.125 19.017 68.266 0.00 0.00 C 0 +ATOM 950 CB ILE A 122 29.612 19.808 72.370 0.00 0.00 C 0 +ATOM 387 OG1 THR A 50 23.991 19.098 67.288 0.61 3.21 O 0 +ATOM 354 CE2 TYR A 46 26.646 16.369 65.660 0.00 0.00 C 0 +ATOM 1740 CG1 VAL A 228 24.181 19.646 72.718 0.00 0.00 C 0 +ATOM 388 CG2 THR A 50 23.724 20.607 69.160 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket8_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket8_vert.pqr index 94d33f8..c716f9c 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket8_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket8_vert.pqr @@ -4,51 +4,35 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 8: -HEADER 0 - Pocket Score : 0.1044 -HEADER 1 - Drug Score : 0.0008 -HEADER 2 - Number of V. Vertices : 32 -HEADER 3 - Mean alpha-sphere radius : 3.9668 -HEADER 4 - Mean alpha-sphere SA : 0.4807 -HEADER 5 - Mean B-factor : 0.2179 -HEADER 6 - Hydrophobicity Score : 23.8000 +HEADER 0 - Pocket Score : 0.1050 +HEADER 1 - Drug Score : 0.0004 +HEADER 2 - Number of V. Vertices : 16 +HEADER 3 - Mean alpha-sphere radius : 3.7843 +HEADER 4 - Mean alpha-sphere SA : 0.5291 +HEADER 5 - Mean B-factor : 0.2763 +HEADER 6 - Hydrophobicity Score : 23.5556 HEADER 7 - Polarity Score : 5 -HEADER 8 - Volume Score : 4.4000 -HEADER 9 - Real volume (approximation) : 365.4290 -HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 4.0000 -HEADER 12 - Number of apolar alpha sphere : 5 -HEADER 13 - Proportion of apolar alpha sphere : 0.1562 -ATOM 1 O STP 8 29.635 35.275 104.417 0.00 4.55 -ATOM 2 O STP 8 31.721 33.358 103.035 0.00 4.09 -ATOM 3 O STP 8 30.559 34.516 104.012 0.00 4.22 -ATOM 4 O STP 8 31.807 32.492 102.943 0.00 3.92 -ATOM 5 O STP 8 26.555 35.915 100.036 0.00 3.50 -ATOM 6 O STP 8 27.047 37.449 101.540 0.00 4.20 -ATOM 7 O STP 8 29.466 34.343 104.595 0.00 3.97 -ATOM 8 O STP 8 30.183 33.588 104.297 0.00 3.68 -ATOM 9 O STP 8 26.774 35.761 103.700 0.00 3.45 -ATOM 10 O STP 8 29.216 35.520 104.371 0.00 4.59 -ATOM 11 O STP 8 27.252 34.633 104.079 0.00 3.68 -ATOM 12 O STP 8 27.402 34.055 104.653 0.00 3.67 -ATOM 13 O STP 8 27.866 37.514 103.235 0.00 4.54 -ATOM 14 O STP 8 26.643 36.474 100.631 0.00 3.72 -ATOM 15 O STP 8 27.030 34.647 103.478 0.00 3.41 -ATOM 16 C STP 8 27.229 35.248 101.256 0.00 3.50 -ATOM 17 O STP 8 27.453 35.364 103.563 0.00 3.96 -ATOM 18 O STP 8 27.140 35.794 103.487 0.00 3.79 -ATOM 19 O STP 8 27.418 35.515 101.749 0.00 3.68 -ATOM 20 O STP 8 27.057 36.943 101.661 0.00 4.08 -ATOM 21 C STP 8 26.582 35.766 100.199 0.00 3.52 -ATOM 22 C STP 8 26.715 35.527 100.357 0.00 3.45 -ATOM 23 O STP 8 27.768 35.942 103.238 0.00 4.31 -ATOM 24 O STP 8 27.710 36.120 103.185 0.00 4.32 -ATOM 25 O STP 8 27.291 38.285 101.884 0.00 4.51 -ATOM 26 O STP 8 27.550 38.840 101.731 0.00 4.59 -ATOM 27 O STP 8 27.106 37.734 101.608 0.00 4.29 -ATOM 28 O STP 8 26.239 37.052 101.194 0.00 3.65 -ATOM 29 O STP 8 26.654 36.790 100.832 0.00 3.85 -ATOM 30 O STP 8 26.854 37.168 101.317 0.00 4.09 -ATOM 31 C STP 8 26.833 37.125 101.294 0.00 4.08 -ATOM 32 C STP 8 26.817 37.091 101.248 0.00 4.06 +HEADER 8 - Volume Score : 3.5556 +HEADER 9 - Real volume (approximation) : 265.1202 +HEADER 10 - Charge Score : -2 +HEADER 11 - Local hydrophobic density Score : 2.0000 +HEADER 12 - Number of apolar alpha sphere : 3 +HEADER 13 - Proportion of apolar alpha sphere : 0.1875 +ATOM 1 O STP 8 27.848 14.269 70.955 0.00 4.07 +ATOM 2 C STP 8 26.856 13.932 70.552 0.00 3.80 +ATOM 3 O STP 8 26.258 14.090 70.235 0.00 3.66 +ATOM 4 O STP 8 31.563 15.090 72.253 0.00 4.52 +ATOM 5 O STP 8 27.812 16.042 70.376 0.00 3.76 +ATOM 6 O STP 8 29.753 16.160 70.922 0.00 3.73 +ATOM 7 O STP 8 31.264 16.063 69.958 0.00 3.51 +ATOM 8 O STP 8 31.284 15.485 71.934 0.00 4.29 +ATOM 9 O STP 8 30.785 16.527 72.209 0.00 3.49 +ATOM 10 O STP 8 26.336 17.088 69.215 0.00 3.64 +ATOM 11 O STP 8 26.294 17.026 69.541 0.00 3.83 +ATOM 12 O STP 8 26.218 16.956 69.630 0.00 3.88 +ATOM 13 C STP 8 25.676 17.696 70.116 0.00 3.58 +ATOM 14 C STP 8 25.673 17.844 70.102 0.00 3.51 +ATOM 15 O STP 8 25.661 16.553 69.012 0.00 3.50 +ATOM 16 O STP 8 25.877 16.686 69.524 0.00 3.79 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket9_atm.pdb b/tests/reference_output/3LKF_out/pockets/pocket9_atm.pdb index 0eb6d28..bc2001d 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket9_atm.pdb +++ b/tests/reference_output/3LKF_out/pockets/pocket9_atm.pdb @@ -3,37 +3,41 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 9: -HEADER 0 - Pocket Score : 0.0937 -HEADER 1 - Drug Score : 0.0083 -HEADER 2 - Number of alpha spheres : 15 -HEADER 3 - Mean alpha-sphere radius : 3.8042 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4998 -HEADER 5 - Mean B-factor of pocket residues : 0.1368 -HEADER 6 - Hydrophobicity Score : 38.1000 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Amino Acid based volume Score : 4.5000 -HEADER 9 - Pocket volume (Monte Carlo) : 233.9887 -HEADER 10 - Pocket volume (convex hull) : 9.4487 +HEADER 0 - Pocket Score : 0.1044 +HEADER 1 - Drug Score : 0.0008 +HEADER 2 - Number of alpha spheres : 32 +HEADER 3 - Mean alpha-sphere radius : 3.9668 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4807 +HEADER 5 - Mean B-factor of pocket residues : 0.2179 +HEADER 6 - Hydrophobicity Score : 23.8000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Amino Acid based volume Score : 4.4000 +HEADER 9 - Pocket volume (Monte Carlo) : 368.3615 +HEADER 10 - Pocket volume (convex hull) : 29.5748 HEADER 11 - Charge Score : 1 -HEADER 12 - Local hydrophobic density Score : 7.0000 -HEADER 13 - Number of apolar alpha sphere : 8 -HEADER 14 - Proportion of apolar alpha sphere : 0.5333 -ATOM 1564 O PHE A 207 19.784 37.414 114.515 0.31 9.64 O 0 -ATOM 1545 CA GLN A 205 15.362 38.483 117.893 0.00 0.00 C 0 -ATOM 1546 C GLN A 205 16.757 37.943 118.174 0.00 0.00 C 0 -ATOM 1547 O GLN A 205 17.676 38.718 118.453 0.52 9.64 O 0 -ATOM 1575 O ILE A 208 19.802 37.256 111.388 0.00 0.00 O 0 -ATOM 503 CG PRO A 66 13.089 35.958 112.796 0.00 0.00 C 0 -ATOM 1543 O GLY A 204 13.464 37.453 115.983 0.59 6.43 O 0 -ATOM 1590 CG GLN A 210 16.915 38.626 106.389 0.00 0.00 C 0 -ATOM 1585 N GLN A 210 19.515 39.441 108.208 0.26 4.37 N 0 -ATOM 504 CD PRO A 66 12.986 35.910 111.296 0.00 0.00 C 0 -ATOM 481 CZ PHE A 63 14.872 35.623 106.695 0.00 0.00 C 0 -ATOM 588 CD1 LEU A 76 15.868 32.769 110.503 0.00 0.00 C 0 -ATOM 1619 SD MET A 213 19.147 35.012 107.010 0.00 0.00 S 0 -ATOM 1565 CB PHE A 207 17.953 34.911 113.636 0.00 0.00 C 0 -ATOM 1593 NE2 GLN A 210 14.691 39.514 106.250 0.76 7.66 N 0 -ATOM 493 CB LYS A 65 11.567 37.595 108.617 0.00 0.00 C 0 -ATOM 1561 N PHE A 207 18.491 35.712 115.922 0.00 0.00 N 0 +HEADER 12 - Local hydrophobic density Score : 4.0000 +HEADER 13 - Number of apolar alpha sphere : 5 +HEADER 14 - Proportion of apolar alpha sphere : 0.1562 +ATOM 1295 CB MET A 172 31.176 32.477 107.659 0.00 0.00 C 0 +ATOM 1294 O MET A 172 28.129 33.120 108.132 0.39 5.36 O 0 +ATOM 1093 OE2 GLU A 147 30.641 35.901 100.023 0.00 0.00 O 0 +ATOM 1099 OG SER A 148 28.119 31.906 101.760 0.43 5.36 O 0 +ATOM 1296 CG MET A 172 32.215 31.784 106.775 0.00 0.00 C 0 +ATOM 847 CZ PHE A 108 32.969 32.663 99.206 0.00 0.00 C 0 +ATOM 1277 O LYS A 170 29.887 29.118 103.471 0.04 6.43 O 0 +ATOM 1628 N LEU A 215 23.068 35.574 100.141 0.53 2.19 N 0 +ATOM 1092 OE1 GLU A 147 29.511 36.550 98.264 0.91 8.57 O 0 +ATOM 1091 CD GLU A 147 29.907 35.655 99.047 0.00 0.00 C 0 +ATOM 1089 CB GLU A 147 28.410 33.985 97.774 0.00 0.00 C 0 +ATOM 1616 O MET A 213 23.428 36.581 103.479 0.43 2.14 O 0 +ATOM 1291 N MET A 172 29.340 31.060 106.831 0.36 2.19 N 0 +ATOM 1607 O GLN A 212 25.407 36.238 106.834 0.36 7.50 O 0 +ATOM 1615 C MET A 213 23.352 35.512 104.081 0.00 0.00 C 0 +ATOM 1621 N PRO A 214 23.629 34.355 103.476 0.00 0.00 N 0 +ATOM 1626 CG PRO A 214 24.594 32.291 103.071 0.00 0.00 C 0 +ATOM 1597 O HIS A 211 24.574 40.100 104.997 0.00 0.00 O 0 +ATOM 1622 CA PRO A 214 23.948 34.336 102.044 0.00 0.00 C 0 +ATOM 1090 CG GLU A 147 29.505 34.191 98.823 0.00 0.00 C 0 +ATOM 1635 CD2 LEU A 215 23.946 38.711 98.884 0.00 0.00 C 0 TER END diff --git a/tests/reference_output/3LKF_out/pockets/pocket9_vert.pqr b/tests/reference_output/3LKF_out/pockets/pocket9_vert.pqr index b122a11..07dfb04 100644 --- a/tests/reference_output/3LKF_out/pockets/pocket9_vert.pqr +++ b/tests/reference_output/3LKF_out/pockets/pocket9_vert.pqr @@ -4,34 +4,51 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 9: -HEADER 0 - Pocket Score : 0.0937 -HEADER 1 - Drug Score : 0.0083 -HEADER 2 - Number of V. Vertices : 15 -HEADER 3 - Mean alpha-sphere radius : 3.8042 -HEADER 4 - Mean alpha-sphere SA : 0.4998 -HEADER 5 - Mean B-factor : 0.1368 -HEADER 6 - Hydrophobicity Score : 38.1000 -HEADER 7 - Polarity Score : 3 -HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 233.9887 +HEADER 0 - Pocket Score : 0.1044 +HEADER 1 - Drug Score : 0.0008 +HEADER 2 - Number of V. Vertices : 32 +HEADER 3 - Mean alpha-sphere radius : 3.9668 +HEADER 4 - Mean alpha-sphere SA : 0.4807 +HEADER 5 - Mean B-factor : 0.2179 +HEADER 6 - Hydrophobicity Score : 23.8000 +HEADER 7 - Polarity Score : 5 +HEADER 8 - Volume Score : 4.4000 +HEADER 9 - Real volume (approximation) : 368.3615 HEADER 10 - Charge Score : 1 -HEADER 11 - Local hydrophobic density Score : 7.0000 -HEADER 12 - Number of apolar alpha sphere : 8 -HEADER 13 - Proportion of apolar alpha sphere : 0.5333 -ATOM 1 O STP 9 17.155 39.542 115.152 0.00 3.44 -ATOM 2 O STP 9 16.074 39.330 112.829 0.00 4.50 -ATOM 3 O STP 9 15.927 39.002 110.584 0.00 4.33 -ATOM 4 C STP 9 16.444 36.421 109.986 0.00 3.73 -ATOM 5 C STP 9 16.294 37.192 109.876 0.00 3.82 -ATOM 6 C STP 9 16.916 36.082 109.608 0.00 3.59 -ATOM 7 C STP 9 17.018 36.641 109.307 0.00 3.53 -ATOM 8 O STP 9 16.163 38.436 113.238 0.00 3.97 -ATOM 9 O STP 9 16.242 38.507 112.872 0.00 4.05 -ATOM 10 C STP 9 16.210 37.483 111.779 0.00 3.62 -ATOM 11 C STP 9 16.467 36.258 110.711 0.00 3.55 -ATOM 12 C STP 9 14.927 37.895 109.272 0.00 3.44 -ATOM 13 C STP 9 15.152 37.916 109.363 0.00 3.53 -ATOM 14 O STP 9 15.702 39.501 110.680 0.00 4.54 -ATOM 15 O STP 9 16.408 37.882 114.305 0.00 3.42 +HEADER 11 - Local hydrophobic density Score : 4.0000 +HEADER 12 - Number of apolar alpha sphere : 5 +HEADER 13 - Proportion of apolar alpha sphere : 0.1562 +ATOM 1 O STP 9 29.635 35.275 104.417 0.00 4.55 +ATOM 2 O STP 9 31.721 33.358 103.035 0.00 4.09 +ATOM 3 O STP 9 30.559 34.516 104.012 0.00 4.22 +ATOM 4 O STP 9 31.807 32.492 102.943 0.00 3.92 +ATOM 5 O STP 9 26.555 35.915 100.036 0.00 3.50 +ATOM 6 O STP 9 27.047 37.449 101.540 0.00 4.20 +ATOM 7 O STP 9 29.466 34.343 104.595 0.00 3.97 +ATOM 8 O STP 9 30.183 33.588 104.297 0.00 3.68 +ATOM 9 O STP 9 26.774 35.761 103.700 0.00 3.45 +ATOM 10 O STP 9 29.216 35.520 104.371 0.00 4.59 +ATOM 11 O STP 9 27.252 34.633 104.079 0.00 3.68 +ATOM 12 O STP 9 27.402 34.055 104.653 0.00 3.67 +ATOM 13 O STP 9 27.866 37.514 103.235 0.00 4.54 +ATOM 14 O STP 9 26.643 36.474 100.631 0.00 3.72 +ATOM 15 O STP 9 27.030 34.647 103.478 0.00 3.41 +ATOM 16 C STP 9 27.229 35.248 101.256 0.00 3.50 +ATOM 17 O STP 9 27.453 35.364 103.563 0.00 3.96 +ATOM 18 O STP 9 27.140 35.794 103.487 0.00 3.79 +ATOM 19 O STP 9 27.418 35.515 101.749 0.00 3.68 +ATOM 20 O STP 9 27.057 36.943 101.661 0.00 4.08 +ATOM 21 C STP 9 26.582 35.766 100.199 0.00 3.52 +ATOM 22 C STP 9 26.715 35.527 100.357 0.00 3.45 +ATOM 23 O STP 9 27.768 35.942 103.238 0.00 4.31 +ATOM 24 O STP 9 27.710 36.120 103.185 0.00 4.32 +ATOM 25 O STP 9 27.291 38.285 101.884 0.00 4.51 +ATOM 26 O STP 9 27.550 38.840 101.731 0.00 4.59 +ATOM 27 O STP 9 27.106 37.734 101.608 0.00 4.29 +ATOM 28 O STP 9 26.239 37.052 101.194 0.00 3.65 +ATOM 29 O STP 9 26.654 36.790 100.832 0.00 3.85 +ATOM 30 O STP 9 26.854 37.168 101.317 0.00 4.09 +ATOM 31 C STP 9 26.833 37.125 101.294 0.00 4.08 +ATOM 32 C STP 9 26.817 37.091 101.248 0.00 4.06 TER END diff --git a/tests/reference_output/6X3P_out/6X3P_info.txt b/tests/reference_output/6X3P_out/6X3P_info.txt index fe54257..fa30958 100644 --- a/tests/reference_output/6X3P_out/6X3P_info.txt +++ b/tests/reference_output/6X3P_out/6X3P_info.txt @@ -1,11 +1,11 @@ Pocket 1 : Score : 1.047 - Druggability Score : 0.912 + Druggability Score : 0.881 Number of Alpha Spheres : 146 Total SASA : 101.749 Polar SASA : 40.892 Apolar SASA : 60.856 - Volume : 1278.521 + Volume : 1312.828 Mean local hydrophobic density : 36.592 Mean alpha sphere radius : 3.976 Mean alp. sph. solvent access : 0.450 @@ -21,12 +21,12 @@ Pocket 1 : Pocket 2 : Score : 0.194 - Druggability Score : 0.296 + Druggability Score : 0.230 Number of Alpha Spheres : 41 Total SASA : 42.978 Polar SASA : 13.995 Apolar SASA : 28.983 - Volume : 358.729 + Volume : 360.345 Mean local hydrophobic density : 37.000 Mean alpha sphere radius : 4.037 Mean alp. sph. solvent access : 0.492 @@ -42,12 +42,12 @@ Pocket 2 : Pocket 3 : Score : 0.140 - Druggability Score : 0.026 + Druggability Score : 0.022 Number of Alpha Spheres : 40 Total SASA : 87.489 Polar SASA : 34.353 Apolar SASA : 53.136 - Volume : 358.781 + Volume : 354.757 Mean local hydrophobic density : 18.696 Mean alpha sphere radius : 3.799 Mean alp. sph. solvent access : 0.427 @@ -63,12 +63,12 @@ Pocket 3 : Pocket 4 : Score : 0.129 - Druggability Score : 0.007 + Druggability Score : 0.006 Number of Alpha Spheres : 38 Total SASA : 59.981 Polar SASA : 22.545 Apolar SASA : 37.436 - Volume : 173.809 + Volume : 178.284 Mean local hydrophobic density : 12.429 Mean alpha sphere radius : 3.730 Mean alp. sph. solvent access : 0.425 @@ -89,7 +89,7 @@ Pocket 5 : Total SASA : 48.019 Polar SASA : 21.451 Apolar SASA : 26.568 - Volume : 159.361 + Volume : 160.311 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.664 Mean alp. sph. solvent access : 0.407 @@ -105,12 +105,12 @@ Pocket 5 : Pocket 6 : Score : 0.083 - Druggability Score : 0.007 + Druggability Score : 0.006 Number of Alpha Spheres : 15 Total SASA : 83.107 Polar SASA : 21.518 Apolar SASA : 61.589 - Volume : 361.970 + Volume : 353.016 Mean local hydrophobic density : 9.818 Mean alpha sphere radius : 3.779 Mean alp. sph. solvent access : 0.594 @@ -125,13 +125,34 @@ Pocket 6 : Flexibility : 0.166 Pocket 7 : + Score : 0.007 + Druggability Score : 0.715 + Number of Alpha Spheres : 74 + Total SASA : 150.783 + Polar SASA : 42.097 + Apolar SASA : 108.687 + Volume : 504.990 + Mean local hydrophobic density : 50.906 + Mean alpha sphere radius : 4.003 + Mean alp. sph. solvent access : 0.489 + Apolar alpha sphere proportion : 0.716 + Hydrophobicity score: 22.615 + Volume score: 5.769 + Polarity score: 10 + Charge score : 5 + Proportion of polar atoms: 35.897 + Alpha sphere density : 4.199 + Cent. of mass - Alpha Sphere max dist: 9.909 + Flexibility : 0.114 + +Pocket 8 : Score : 0.003 - Druggability Score : 0.002 + Druggability Score : 0.001 Number of Alpha Spheres : 30 Total SASA : 123.575 Polar SASA : 37.833 Apolar SASA : 85.742 - Volume : 502.503 + Volume : 494.818 Mean local hydrophobic density : 12.143 Mean alpha sphere radius : 4.007 Mean alp. sph. solvent access : 0.566 @@ -145,35 +166,14 @@ Pocket 7 : Cent. of mass - Alpha Sphere max dist: 8.793 Flexibility : 0.112 -Pocket 8 : - Score : -0.016 - Druggability Score : 0.715 - Number of Alpha Spheres : 70 - Total SASA : 149.576 - Polar SASA : 42.097 - Apolar SASA : 107.479 - Volume : 500.940 - Mean local hydrophobic density : 47.878 - Mean alpha sphere radius : 3.972 - Mean alp. sph. solvent access : 0.495 - Apolar alpha sphere proportion : 0.700 - Hydrophobicity score: 22.615 - Volume score: 5.769 - Polarity score: 10 - Charge score : 5 - Proportion of polar atoms: 35.897 - Alpha sphere density : 4.037 - Cent. of mass - Alpha Sphere max dist: 9.909 - Flexibility : 0.114 - Pocket 9 : Score : -0.021 - Druggability Score : 0.007 + Druggability Score : 0.006 Number of Alpha Spheres : 24 Total SASA : 90.490 Polar SASA : 31.316 Apolar SASA : 59.174 - Volume : 316.941 + Volume : 304.948 Mean local hydrophobic density : 21.000 Mean alpha sphere radius : 4.024 Mean alp. sph. solvent access : 0.653 @@ -194,7 +194,7 @@ Pocket 10 : Total SASA : 85.574 Polar SASA : 30.023 Apolar SASA : 55.551 - Volume : 301.984 + Volume : 308.061 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.968 Mean alp. sph. solvent access : 0.505 @@ -215,7 +215,7 @@ Pocket 11 : Total SASA : 87.441 Polar SASA : 35.513 Apolar SASA : 51.928 - Volume : 271.881 + Volume : 260.985 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.984 Mean alp. sph. solvent access : 0.681 @@ -236,7 +236,7 @@ Pocket 12 : Total SASA : 80.112 Polar SASA : 32.144 Apolar SASA : 47.968 - Volume : 170.764 + Volume : 173.277 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.655 Mean alp. sph. solvent access : 0.450 @@ -257,7 +257,7 @@ Pocket 13 : Total SASA : 92.357 Polar SASA : 62.167 Apolar SASA : 30.191 - Volume : 281.505 + Volume : 284.086 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.876 Mean alp. sph. solvent access : 0.506 @@ -278,7 +278,7 @@ Pocket 14 : Total SASA : 101.647 Polar SASA : 56.964 Apolar SASA : 44.682 - Volume : 316.763 + Volume : 319.258 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.874 Mean alp. sph. solvent access : 0.503 @@ -294,12 +294,12 @@ Pocket 14 : Pocket 15 : Score : -0.082 - Druggability Score : 0.006 + Druggability Score : 0.005 Number of Alpha Spheres : 19 Total SASA : 83.573 Polar SASA : 3.237 Apolar SASA : 80.337 - Volume : 249.395 + Volume : 246.953 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.917 Mean alp. sph. solvent access : 0.672 @@ -320,7 +320,7 @@ Pocket 16 : Total SASA : 58.860 Polar SASA : 34.707 Apolar SASA : 24.153 - Volume : 181.837 + Volume : 181.288 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.088 Mean alp. sph. solvent access : 0.650 diff --git a/tests/reference_output/6X3P_out/6X3P_out.cif b/tests/reference_output/6X3P_out/6X3P_out.cif index 25799c8..b45db00 100644 --- a/tests/reference_output/6X3P_out/6X3P_out.cif +++ b/tests/reference_output/6X3P_out/6X3P_out.cif @@ -786,7 +786,7 @@ ATOM 774 C CB . GLU A . 100 ? -12.421 14.885 -29.887 0.00 0 ATOM 775 C CG . GLU A . 100 ? -11.586 13.869 -29.132 0.00 0 A ATOM 776 C CD . GLU A . 100 ? -10.093 13.892 -29.434 0.00 0 A ATOM 777 O OE1 . GLU A . 100 ? -9.725 13.948 -30.628 0.00 0 A -ATOM 778 O OE2 . GLU A . 100 ? -9.290 13.908 -28.474 0.00 0 A +ATOM 778 O OE2 . GLU A . 100 ? -9.290 13.908 -28.474 -2.28 0 A ATOM 779 N N . MET A . 101 ? -11.724 17.977 -31.562 0.00 0 A ATOM 780 C CA . MET A . 101 ? -12.226 18.946 -32.533 0.00 0 A ATOM 781 C C . MET A . 101 ? -12.922 18.283 -33.698 0.00 0 A @@ -2504,106 +2504,110 @@ HETATM 12 V APOL . STP C . 6 ? -19.259 31.546 5.003 0.00 0 HETATM 13 V APOL . STP C . 6 ? -21.751 34.188 -0.172 0.00 0 C HETATM 14 V APOL . STP C . 6 ? -21.540 34.548 -0.196 0.00 0 C HETATM 15 V APOL . STP C . 6 ? -23.405 30.027 0.151 0.00 0 C -HETATM 1 V APOL . STP C . 7 ? -9.554 21.958 -16.689 0.00 0 C -HETATM 2 V APOL . STP C . 7 ? -10.566 21.674 -17.265 0.00 0 C -HETATM 3 V APOL . STP C . 7 ? -8.087 18.886 -11.311 0.00 0 C -HETATM 4 V APOL . STP C . 7 ? -9.321 20.097 -10.256 0.00 0 C -HETATM 5 V APOL . STP C . 7 ? -7.824 15.855 -11.290 0.00 0 C -HETATM 6 V APOL . STP C . 7 ? -8.182 16.793 -10.673 0.00 0 C -HETATM 7 V APOL . STP C . 7 ? -8.158 16.709 -10.747 0.00 0 C -HETATM 8 V APOL . STP C . 7 ? -6.940 20.560 -9.420 0.00 0 C -HETATM 9 V APOL . STP C . 7 ? -8.601 18.821 -15.087 0.00 0 C -HETATM 10 V APOL . STP C . 7 ? -8.922 19.268 -15.283 0.00 0 C -HETATM 11 V APOL . STP C . 7 ? -10.606 21.699 -17.242 0.00 0 C -HETATM 12 V APOL . STP C . 7 ? -10.794 20.836 -16.863 0.00 0 C -HETATM 13 V APOL . STP C . 7 ? -6.733 19.630 -10.859 0.00 0 C -HETATM 14 V APOL . STP C . 7 ? -6.920 20.518 -9.414 0.00 0 C -HETATM 15 V APOL . STP C . 7 ? -7.567 18.562 -16.617 0.00 0 C -HETATM 16 V APOL . STP C . 7 ? -9.635 21.575 -16.899 0.00 0 C -HETATM 17 V APOL . STP C . 7 ? -9.428 20.443 -16.447 0.00 0 C -HETATM 18 V APOL . STP C . 7 ? -10.537 21.625 -17.274 0.00 0 C -HETATM 19 V APOL . STP C . 7 ? -10.561 21.094 -17.110 0.00 0 C -HETATM 20 V APOL . STP C . 7 ? -7.343 21.997 -12.245 0.00 0 C -HETATM 21 V APOL . STP C . 7 ? -7.513 22.303 -11.310 0.00 0 C -HETATM 22 V APOL . STP C . 7 ? -6.879 21.422 -11.571 0.00 0 C -HETATM 23 V APOL . STP C . 7 ? -7.320 21.726 -10.998 0.00 0 C -HETATM 24 V APOL . STP C . 7 ? -7.013 21.615 -11.441 0.00 0 C -HETATM 25 V APOL . STP C . 7 ? -8.030 19.805 -13.130 0.00 0 C -HETATM 26 V APOL . STP C . 7 ? -8.948 20.395 -10.305 0.00 0 C -HETATM 27 V APOL . STP C . 7 ? -8.784 23.381 -10.196 0.00 0 C -HETATM 28 V APOL . STP C . 7 ? -8.733 19.871 -10.760 0.00 0 C -HETATM 29 V APOL . STP C . 7 ? -9.236 20.146 -10.329 0.00 0 C -HETATM 30 V APOL . STP C . 7 ? -9.370 20.197 -10.325 0.00 0 C -HETATM 1 V APOL . STP C . 8 ? -7.517 33.123 -22.076 0.00 0 C -HETATM 2 V APOL . STP C . 8 ? -6.586 35.738 -19.151 0.00 0 C -HETATM 3 V APOL . STP C . 8 ? -10.481 32.303 -23.954 0.00 0 C -HETATM 4 V APOL . STP C . 8 ? -7.759 33.361 -22.171 0.00 0 C -HETATM 5 V APOL . STP C . 8 ? -7.833 33.330 -21.969 0.00 0 C -HETATM 6 V APOL . STP C . 8 ? -7.573 34.583 -20.627 0.00 0 C -HETATM 7 V APOL . STP C . 8 ? -8.667 32.995 -21.143 0.00 0 C -HETATM 8 V APOL . STP C . 8 ? -8.417 33.094 -21.164 0.00 0 C -HETATM 9 V APOL . STP C . 8 ? -8.467 33.112 -21.038 0.00 0 C -HETATM 10 V APOL . STP C . 8 ? -12.440 32.456 -25.488 0.00 0 C -HETATM 11 V APOL . STP C . 8 ? -12.513 32.530 -25.492 0.00 0 C -HETATM 12 V APOL . STP C . 8 ? -12.453 32.516 -25.461 0.00 0 C -HETATM 13 V APOL . STP C . 8 ? -9.477 32.532 -21.105 0.00 0 C -HETATM 14 V APOL . STP C . 8 ? -10.601 32.251 -23.430 0.00 0 C -HETATM 15 V APOL . STP C . 8 ? -11.128 32.337 -23.841 0.00 0 C -HETATM 16 V APOL . STP C . 8 ? -9.780 32.562 -21.737 0.00 0 C -HETATM 17 V APOL . STP C . 8 ? -9.902 32.592 -21.807 0.00 0 C -HETATM 18 V APOL . STP C . 8 ? -6.857 33.582 -17.655 0.00 0 C -HETATM 19 V APOL . STP C . 8 ? -6.956 33.553 -17.619 0.00 0 C -HETATM 20 V APOL . STP C . 8 ? -6.613 36.547 -19.419 0.00 0 C -HETATM 21 V APOL . STP C . 8 ? -6.961 35.749 -19.260 0.00 0 C -HETATM 22 V APOL . STP C . 8 ? -6.759 35.756 -19.188 0.00 0 C -HETATM 23 V APOL . STP C . 8 ? -6.796 35.455 -19.018 0.00 0 C -HETATM 24 V APOL . STP C . 8 ? -6.962 33.619 -17.722 0.00 0 C -HETATM 25 V APOL . STP C . 8 ? -9.486 36.136 -17.476 0.00 0 C -HETATM 26 V APOL . STP C . 8 ? -9.533 36.034 -17.444 0.00 0 C -HETATM 27 V APOL . STP C . 8 ? -11.029 33.172 -19.452 0.00 0 C -HETATM 28 V APOL . STP C . 8 ? -10.041 36.665 -17.376 0.00 0 C -HETATM 29 V APOL . STP C . 8 ? -9.403 32.591 -20.288 0.00 0 C -HETATM 30 V APOL . STP C . 8 ? -8.587 33.063 -20.085 0.00 0 C -HETATM 31 V APOL . STP C . 8 ? -9.379 35.909 -16.720 0.00 0 C -HETATM 32 V APOL . STP C . 8 ? -9.634 35.543 -17.414 0.00 0 C -HETATM 33 V APOL . STP C . 8 ? -9.752 35.304 -17.388 0.00 0 C -HETATM 34 V APOL . STP C . 8 ? -9.580 35.436 -17.483 0.00 0 C -HETATM 35 V APOL . STP C . 8 ? -6.991 33.515 -17.577 0.00 0 C -HETATM 36 V APOL . STP C . 8 ? -12.533 32.800 -23.322 0.00 0 C -HETATM 37 V APOL . STP C . 8 ? -12.280 33.109 -22.471 0.00 0 C -HETATM 38 V APOL . STP C . 8 ? -12.172 33.288 -21.783 0.00 0 C -HETATM 39 V APOL . STP C . 8 ? -12.350 33.603 -21.786 0.00 0 C -HETATM 40 V APOL . STP C . 8 ? -12.186 33.326 -21.447 0.00 0 C -HETATM 41 V APOL . STP C . 8 ? -12.986 32.460 -23.360 0.00 0 C -HETATM 42 V APOL . STP C . 8 ? -9.964 34.799 -16.955 0.00 0 C -HETATM 43 V APOL . STP C . 8 ? -9.879 34.677 -17.456 0.00 0 C -HETATM 44 V APOL . STP C . 8 ? -10.246 34.326 -17.620 0.00 0 C -HETATM 45 V APOL . STP C . 8 ? -10.246 34.410 -17.561 0.00 0 C -HETATM 46 V APOL . STP C . 8 ? -9.757 34.527 -17.588 0.00 0 C -HETATM 47 V APOL . STP C . 8 ? -7.222 33.501 -17.301 0.00 0 C -HETATM 48 V APOL . STP C . 8 ? -9.708 34.467 -17.625 0.00 0 C -HETATM 49 V APOL . STP C . 8 ? -8.940 34.403 -18.030 0.00 0 C -HETATM 50 V APOL . STP C . 8 ? -7.215 33.499 -17.304 0.00 0 C -HETATM 51 V APOL . STP C . 8 ? -8.005 34.184 -18.698 0.00 0 C -HETATM 52 V APOL . STP C . 8 ? -8.443 33.372 -19.529 0.00 0 C -HETATM 53 V APOL . STP C . 8 ? -9.554 32.673 -19.935 0.00 0 C -HETATM 54 V APOL . STP C . 8 ? -9.738 32.010 -19.669 0.00 0 C -HETATM 55 V APOL . STP C . 8 ? -7.043 33.496 -17.572 0.00 0 C -HETATM 56 V APOL . STP C . 8 ? -6.938 33.259 -17.401 0.00 0 C -HETATM 57 V APOL . STP C . 8 ? -10.188 32.925 -19.352 0.00 0 C -HETATM 58 V APOL . STP C . 8 ? -10.288 32.476 -19.196 0.00 0 C -HETATM 59 V APOL . STP C . 8 ? -10.093 34.003 -18.044 0.00 0 C -HETATM 60 V APOL . STP C . 8 ? -9.816 34.402 -17.661 0.00 0 C -HETATM 61 V APOL . STP C . 8 ? -10.078 34.221 -17.730 0.00 0 C -HETATM 62 V APOL . STP C . 8 ? -7.806 33.204 -18.950 0.00 0 C -HETATM 63 V APOL . STP C . 8 ? -7.577 32.853 -18.566 0.00 0 C -HETATM 64 V APOL . STP C . 8 ? -7.541 33.699 -18.446 0.00 0 C -HETATM 65 V APOL . STP C . 8 ? -7.650 33.968 -18.433 0.00 0 C -HETATM 66 V APOL . STP C . 8 ? -7.296 33.713 -18.008 0.00 0 C -HETATM 67 V APOL . STP C . 8 ? -13.503 32.117 -23.092 0.00 0 C -HETATM 68 V APOL . STP C . 8 ? -12.279 33.335 -20.906 0.00 0 C -HETATM 69 V APOL . STP C . 8 ? -11.377 33.216 -19.473 0.00 0 C -HETATM 70 V APOL . STP C . 8 ? -11.258 33.815 -18.590 0.00 0 C +HETATM 1 V APOL . STP C . 7 ? -7.517 33.123 -22.076 0.00 0 C +HETATM 2 V APOL . STP C . 7 ? -6.586 35.738 -19.151 0.00 0 C +HETATM 3 V APOL . STP C . 7 ? -10.481 32.303 -23.954 0.00 0 C +HETATM 4 V APOL . STP C . 7 ? -7.759 33.361 -22.171 0.00 0 C +HETATM 5 V APOL . STP C . 7 ? -7.833 33.330 -21.969 0.00 0 C +HETATM 6 V APOL . STP C . 7 ? -7.573 34.583 -20.627 0.00 0 C +HETATM 7 V APOL . STP C . 7 ? -8.667 32.995 -21.143 0.00 0 C +HETATM 8 V APOL . STP C . 7 ? -8.417 33.094 -21.164 0.00 0 C +HETATM 9 V APOL . STP C . 7 ? -8.467 33.112 -21.038 0.00 0 C +HETATM 10 V APOL . STP C . 7 ? -11.370 32.441 -24.263 0.00 0 C +HETATM 11 V APOL . STP C . 7 ? -12.440 32.456 -25.488 0.00 0 C +HETATM 12 V APOL . STP C . 7 ? -12.513 32.530 -25.492 0.00 0 C +HETATM 13 V APOL . STP C . 7 ? -12.453 32.516 -25.461 0.00 0 C +HETATM 14 V APOL . STP C . 7 ? -9.477 32.532 -21.105 0.00 0 C +HETATM 15 V APOL . STP C . 7 ? -10.601 32.251 -23.430 0.00 0 C +HETATM 16 V APOL . STP C . 7 ? -11.128 32.337 -23.841 0.00 0 C +HETATM 17 V APOL . STP C . 7 ? -9.780 32.562 -21.737 0.00 0 C +HETATM 18 V APOL . STP C . 7 ? -9.902 32.592 -21.807 0.00 0 C +HETATM 19 V APOL . STP C . 7 ? -11.480 32.366 -24.093 0.00 0 C +HETATM 20 V APOL . STP C . 7 ? -11.890 32.323 -24.299 0.00 0 C +HETATM 21 V APOL . STP C . 7 ? -11.880 32.333 -24.297 0.00 0 C +HETATM 22 V APOL . STP C . 7 ? -6.857 33.582 -17.655 0.00 0 C +HETATM 23 V APOL . STP C . 7 ? -6.956 33.553 -17.619 0.00 0 C +HETATM 24 V APOL . STP C . 7 ? -6.613 36.547 -19.419 0.00 0 C +HETATM 25 V APOL . STP C . 7 ? -6.961 35.749 -19.260 0.00 0 C +HETATM 26 V APOL . STP C . 7 ? -6.759 35.756 -19.188 0.00 0 C +HETATM 27 V APOL . STP C . 7 ? -6.796 35.455 -19.018 0.00 0 C +HETATM 28 V APOL . STP C . 7 ? -6.962 33.619 -17.722 0.00 0 C +HETATM 29 V APOL . STP C . 7 ? -9.486 36.136 -17.476 0.00 0 C +HETATM 30 V APOL . STP C . 7 ? -9.533 36.034 -17.444 0.00 0 C +HETATM 31 V APOL . STP C . 7 ? -11.029 33.172 -19.452 0.00 0 C +HETATM 32 V APOL . STP C . 7 ? -10.041 36.665 -17.376 0.00 0 C +HETATM 33 V APOL . STP C . 7 ? -9.403 32.591 -20.288 0.00 0 C +HETATM 34 V APOL . STP C . 7 ? -8.587 33.063 -20.085 0.00 0 C +HETATM 35 V APOL . STP C . 7 ? -9.379 35.909 -16.720 0.00 0 C +HETATM 36 V APOL . STP C . 7 ? -9.634 35.543 -17.414 0.00 0 C +HETATM 37 V APOL . STP C . 7 ? -9.752 35.304 -17.388 0.00 0 C +HETATM 38 V APOL . STP C . 7 ? -9.580 35.436 -17.483 0.00 0 C +HETATM 39 V APOL . STP C . 7 ? -6.991 33.515 -17.577 0.00 0 C +HETATM 40 V APOL . STP C . 7 ? -12.533 32.800 -23.322 0.00 0 C +HETATM 41 V APOL . STP C . 7 ? -12.280 33.109 -22.471 0.00 0 C +HETATM 42 V APOL . STP C . 7 ? -12.172 33.288 -21.783 0.00 0 C +HETATM 43 V APOL . STP C . 7 ? -12.350 33.603 -21.786 0.00 0 C +HETATM 44 V APOL . STP C . 7 ? -12.186 33.326 -21.447 0.00 0 C +HETATM 45 V APOL . STP C . 7 ? -12.986 32.460 -23.360 0.00 0 C +HETATM 46 V APOL . STP C . 7 ? -9.964 34.799 -16.955 0.00 0 C +HETATM 47 V APOL . STP C . 7 ? -9.879 34.677 -17.456 0.00 0 C +HETATM 48 V APOL . STP C . 7 ? -10.246 34.326 -17.620 0.00 0 C +HETATM 49 V APOL . STP C . 7 ? -10.246 34.410 -17.561 0.00 0 C +HETATM 50 V APOL . STP C . 7 ? -9.757 34.527 -17.588 0.00 0 C +HETATM 51 V APOL . STP C . 7 ? -7.222 33.501 -17.301 0.00 0 C +HETATM 52 V APOL . STP C . 7 ? -9.708 34.467 -17.625 0.00 0 C +HETATM 53 V APOL . STP C . 7 ? -8.940 34.403 -18.030 0.00 0 C +HETATM 54 V APOL . STP C . 7 ? -7.215 33.499 -17.304 0.00 0 C +HETATM 55 V APOL . STP C . 7 ? -8.005 34.184 -18.698 0.00 0 C +HETATM 56 V APOL . STP C . 7 ? -8.443 33.372 -19.529 0.00 0 C +HETATM 57 V APOL . STP C . 7 ? -9.554 32.673 -19.935 0.00 0 C +HETATM 58 V APOL . STP C . 7 ? -9.738 32.010 -19.669 0.00 0 C +HETATM 59 V APOL . STP C . 7 ? -7.043 33.496 -17.572 0.00 0 C +HETATM 60 V APOL . STP C . 7 ? -6.938 33.259 -17.401 0.00 0 C +HETATM 61 V APOL . STP C . 7 ? -10.188 32.925 -19.352 0.00 0 C +HETATM 62 V APOL . STP C . 7 ? -10.288 32.476 -19.196 0.00 0 C +HETATM 63 V APOL . STP C . 7 ? -10.093 34.003 -18.044 0.00 0 C +HETATM 64 V APOL . STP C . 7 ? -9.816 34.402 -17.661 0.00 0 C +HETATM 65 V APOL . STP C . 7 ? -10.078 34.221 -17.730 0.00 0 C +HETATM 66 V APOL . STP C . 7 ? -7.806 33.204 -18.950 0.00 0 C +HETATM 67 V APOL . STP C . 7 ? -7.577 32.853 -18.566 0.00 0 C +HETATM 68 V APOL . STP C . 7 ? -7.541 33.699 -18.446 0.00 0 C +HETATM 69 V APOL . STP C . 7 ? -7.650 33.968 -18.433 0.00 0 C +HETATM 70 V APOL . STP C . 7 ? -7.296 33.713 -18.008 0.00 0 C +HETATM 71 V APOL . STP C . 7 ? -13.503 32.117 -23.092 0.00 0 C +HETATM 72 V APOL . STP C . 7 ? -12.279 33.335 -20.906 0.00 0 C +HETATM 73 V APOL . STP C . 7 ? -11.377 33.216 -19.473 0.00 0 C +HETATM 74 V APOL . STP C . 7 ? -11.258 33.815 -18.590 0.00 0 C +HETATM 1 V APOL . STP C . 8 ? -9.554 21.958 -16.689 0.00 0 C +HETATM 2 V APOL . STP C . 8 ? -10.566 21.674 -17.265 0.00 0 C +HETATM 3 V APOL . STP C . 8 ? -8.087 18.886 -11.311 0.00 0 C +HETATM 4 V APOL . STP C . 8 ? -9.321 20.097 -10.256 0.00 0 C +HETATM 5 V APOL . STP C . 8 ? -7.824 15.855 -11.290 0.00 0 C +HETATM 6 V APOL . STP C . 8 ? -8.182 16.793 -10.673 0.00 0 C +HETATM 7 V APOL . STP C . 8 ? -8.158 16.709 -10.747 0.00 0 C +HETATM 8 V APOL . STP C . 8 ? -6.940 20.560 -9.420 0.00 0 C +HETATM 9 V APOL . STP C . 8 ? -8.601 18.821 -15.087 0.00 0 C +HETATM 10 V APOL . STP C . 8 ? -8.922 19.268 -15.283 0.00 0 C +HETATM 11 V APOL . STP C . 8 ? -10.606 21.699 -17.242 0.00 0 C +HETATM 12 V APOL . STP C . 8 ? -10.794 20.836 -16.863 0.00 0 C +HETATM 13 V APOL . STP C . 8 ? -6.733 19.630 -10.859 0.00 0 C +HETATM 14 V APOL . STP C . 8 ? -6.920 20.518 -9.414 0.00 0 C +HETATM 15 V APOL . STP C . 8 ? -7.567 18.562 -16.617 0.00 0 C +HETATM 16 V APOL . STP C . 8 ? -9.635 21.575 -16.899 0.00 0 C +HETATM 17 V APOL . STP C . 8 ? -9.428 20.443 -16.447 0.00 0 C +HETATM 18 V APOL . STP C . 8 ? -10.537 21.625 -17.274 0.00 0 C +HETATM 19 V APOL . STP C . 8 ? -10.561 21.094 -17.110 0.00 0 C +HETATM 20 V APOL . STP C . 8 ? -7.343 21.997 -12.245 0.00 0 C +HETATM 21 V APOL . STP C . 8 ? -7.513 22.303 -11.310 0.00 0 C +HETATM 22 V APOL . STP C . 8 ? -6.879 21.422 -11.571 0.00 0 C +HETATM 23 V APOL . STP C . 8 ? -7.320 21.726 -10.998 0.00 0 C +HETATM 24 V APOL . STP C . 8 ? -7.013 21.615 -11.441 0.00 0 C +HETATM 25 V APOL . STP C . 8 ? -8.030 19.805 -13.130 0.00 0 C +HETATM 26 V APOL . STP C . 8 ? -8.948 20.395 -10.305 0.00 0 C +HETATM 27 V APOL . STP C . 8 ? -8.784 23.381 -10.196 0.00 0 C +HETATM 28 V APOL . STP C . 8 ? -8.733 19.871 -10.760 0.00 0 C +HETATM 29 V APOL . STP C . 8 ? -9.236 20.146 -10.329 0.00 0 C +HETATM 30 V APOL . STP C . 8 ? -9.370 20.197 -10.325 0.00 0 C HETATM 1 V APOL . STP C . 9 ? -23.382 39.482 -18.787 0.00 0 C HETATM 2 V APOL . STP C . 9 ? -26.574 38.464 -15.136 0.00 0 C HETATM 3 V APOL . STP C . 9 ? -26.317 39.538 -15.258 0.00 0 C diff --git a/tests/reference_output/6X3P_out/6X3P_out.pdb b/tests/reference_output/6X3P_out/6X3P_out.pdb index 6450f91..57c0d99 100644 --- a/tests/reference_output/6X3P_out/6X3P_out.pdb +++ b/tests/reference_output/6X3P_out/6X3P_out.pdb @@ -767,7 +767,7 @@ ATOM 774 CB GLU A 100 -12.421 14.885 -29.887 0.00 0.00 C 0 ATOM 775 CG GLU A 100 -11.586 13.869 -29.132 0.00 0.00 C 0 ATOM 776 CD GLU A 100 -10.093 13.892 -29.434 0.00 0.00 C 0 ATOM 777 OE1 GLU A 100 -9.725 13.948 -30.628 0.00 0.00 O 0 -ATOM 778 OE2 GLU A 100 -9.290 13.908 -28.474 0.00 0.00 O 0 +ATOM 778 OE2 GLU A 100 -9.290 13.908 -28.474 0.32 7.50 O 0 ATOM 779 N MET A 101 -11.724 17.977 -31.562 0.00 0.00 N 0 ATOM 780 CA MET A 101 -12.226 18.946 -32.533 0.00 0.00 C 0 ATOM 781 C MET A 101 -12.922 18.283 -33.698 0.00 0.00 C 0 @@ -2174,97 +2174,97 @@ ATOM 2201 OE2 GLU A 270 -29.525 34.075 -28.305 0.00 0.00 O 0 ATOM 2202 N SER A 271 -30.375 29.283 -32.669 0.48 7.66 N 0 ATOM 2203 CA SER A 271 -29.983 28.119 -33.462 0.00 0.00 C 0 HETATM 2599 POL STP C 1 -10.844 8.422 -19.748 0.00 0.00 Ve -HETATM 3279 POL STP C 1 -11.394 5.909 -17.724 0.00 0.00 Ve -HETATM 3287 POL STP C 1 -8.947 11.151 -15.371 0.00 0.00 Ve -HETATM 3291 POL STP C 1 -11.596 6.592 -17.981 0.00 0.00 Ve +HETATM 3278 POL STP C 1 -11.394 5.909 -17.724 0.00 0.00 Ve +HETATM 3286 POL STP C 1 -8.947 11.151 -15.371 0.00 0.00 Ve +HETATM 3290 POL STP C 1 -11.596 6.592 -17.981 0.00 0.00 Ve HETATM 5 APOL STP C 1 -14.633 5.999 -19.184 0.00 0.00 Ve -HETATM 3636 POL STP C 1 -16.093 9.301 -14.106 0.00 0.00 Ve -HETATM 3636 POL STP C 1 -16.467 9.753 -14.126 0.00 0.00 Ve -HETATM 3636 POL STP C 1 -16.202 9.133 -14.095 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -15.879 9.442 -14.185 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -10.880 11.626 -16.129 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -16.478 9.775 -14.128 0.00 0.00 Ve +HETATM 3635 POL STP C 1 -16.093 9.301 -14.106 0.00 0.00 Ve +HETATM 3635 POL STP C 1 -16.467 9.753 -14.126 0.00 0.00 Ve +HETATM 3635 POL STP C 1 -16.202 9.133 -14.095 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -15.879 9.442 -14.185 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -10.880 11.626 -16.129 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -16.478 9.775 -14.128 0.00 0.00 Ve HETATM 12 APOL STP C 1 -16.561 9.866 -14.191 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -16.911 10.415 -14.550 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -14.220 10.099 -13.506 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -14.335 9.101 -15.170 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -14.163 9.273 -14.924 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -16.501 9.795 -14.123 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -16.766 10.016 -14.085 0.00 0.00 Ve -HETATM 4570 POL STP C 1 -16.768 10.019 -14.090 0.00 0.00 Ve -HETATM 4612 POL STP C 1 -11.218 6.242 -17.883 0.00 0.00 Ve -HETATM 4612 POL STP C 1 -11.168 6.087 -17.825 0.00 0.00 Ve -HETATM 4612 POL STP C 1 -10.977 6.144 -17.917 0.00 0.00 Ve -HETATM 4628 POL STP C 1 -12.068 5.807 -17.600 0.00 0.00 Ve -HETATM 4628 POL STP C 1 -12.254 6.069 -17.686 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -16.911 10.415 -14.550 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -14.220 10.099 -13.506 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -14.335 9.101 -15.170 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -14.163 9.273 -14.924 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -16.501 9.795 -14.123 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -16.766 10.016 -14.085 0.00 0.00 Ve +HETATM 4563 POL STP C 1 -16.768 10.019 -14.090 0.00 0.00 Ve +HETATM 4605 POL STP C 1 -11.218 6.242 -17.883 0.00 0.00 Ve +HETATM 4605 POL STP C 1 -11.168 6.087 -17.825 0.00 0.00 Ve +HETATM 4605 POL STP C 1 -10.977 6.144 -17.917 0.00 0.00 Ve +HETATM 4621 POL STP C 1 -12.068 5.807 -17.600 0.00 0.00 Ve +HETATM 4621 POL STP C 1 -12.254 6.069 -17.686 0.00 0.00 Ve HETATM 25 APOL STP C 1 -14.389 7.691 -15.573 0.00 0.00 Ve HETATM 26 APOL STP C 1 -15.966 6.881 -14.923 0.00 0.00 Ve -HETATM 4634 POL STP C 1 -11.575 8.268 -20.723 0.00 0.00 Ve -HETATM 4634 POL STP C 1 -11.641 8.378 -20.871 0.00 0.00 Ve -HETATM 4635 POL STP C 1 -11.906 8.100 -22.742 0.00 0.00 Ve +HETATM 4627 POL STP C 1 -11.575 8.268 -20.723 0.00 0.00 Ve +HETATM 4627 POL STP C 1 -11.641 8.378 -20.871 0.00 0.00 Ve +HETATM 4628 POL STP C 1 -11.906 8.100 -22.742 0.00 0.00 Ve HETATM 30 APOL STP C 1 -13.860 6.540 -19.042 0.00 0.00 Ve -HETATM 4636 POL STP C 1 -13.583 6.609 -19.339 0.00 0.00 Ve +HETATM 4629 POL STP C 1 -13.583 6.609 -19.339 0.00 0.00 Ve HETATM 32 APOL STP C 1 -12.205 8.507 -23.144 0.00 0.00 Ve -HETATM 4639 POL STP C 1 -13.215 9.404 -23.785 0.00 0.00 Ve +HETATM 4632 POL STP C 1 -13.215 9.404 -23.785 0.00 0.00 Ve HETATM 34 APOL STP C 1 -16.122 5.551 -19.534 0.00 0.00 Ve HETATM 35 APOL STP C 1 -17.483 4.775 -18.438 0.00 0.00 Ve -HETATM 4946 POL STP C 1 -17.389 7.004 -13.395 0.00 0.00 Ve -HETATM 4961 POL STP C 1 -19.207 4.834 -16.452 0.00 0.00 Ve +HETATM 4939 POL STP C 1 -17.389 7.004 -13.395 0.00 0.00 Ve +HETATM 4954 POL STP C 1 -19.207 4.834 -16.452 0.00 0.00 Ve HETATM 38 APOL STP C 1 -10.860 10.927 -17.075 0.00 0.00 Ve -HETATM 5776 POL STP C 1 -10.853 10.388 -17.504 0.00 0.00 Ve -HETATM 5778 POL STP C 1 -11.084 8.388 -19.612 0.00 0.00 Ve -HETATM 5778 POL STP C 1 -11.576 8.269 -20.690 0.00 0.00 Ve -HETATM 5778 POL STP C 1 -12.064 7.712 -18.638 0.00 0.00 Ve +HETATM 5769 POL STP C 1 -10.853 10.388 -17.504 0.00 0.00 Ve +HETATM 5771 POL STP C 1 -11.084 8.388 -19.612 0.00 0.00 Ve +HETATM 5771 POL STP C 1 -11.576 8.269 -20.690 0.00 0.00 Ve +HETATM 5771 POL STP C 1 -12.064 7.712 -18.638 0.00 0.00 Ve HETATM 43 APOL STP C 1 -13.940 9.295 -15.876 0.00 0.00 Ve HETATM 44 APOL STP C 1 -12.281 10.522 -16.247 0.00 0.00 Ve HETATM 45 APOL STP C 1 -13.123 7.079 -18.282 0.00 0.00 Ve -HETATM 5932 POL STP C 1 -16.896 10.452 -14.486 0.00 0.00 Ve -HETATM 5934 POL STP C 1 -16.217 10.826 -13.522 0.00 0.00 Ve -HETATM 5935 POL STP C 1 -16.726 10.066 -14.025 0.00 0.00 Ve -HETATM 5935 POL STP C 1 -16.748 10.093 -13.993 0.00 0.00 Ve -HETATM 5935 POL STP C 1 -16.764 10.032 -14.071 0.00 0.00 Ve -HETATM 5935 POL STP C 1 -16.807 10.116 -13.971 0.00 0.00 Ve -HETATM 5988 POL STP C 1 -14.019 10.048 -13.038 0.00 0.00 Ve -HETATM 5991 POL STP C 1 -14.101 10.288 -13.382 0.00 0.00 Ve -HETATM 5991 POL STP C 1 -14.060 10.734 -13.138 0.00 0.00 Ve -HETATM 5991 POL STP C 1 -10.659 12.508 -15.044 0.00 0.00 Ve +HETATM 5925 POL STP C 1 -16.896 10.452 -14.486 0.00 0.00 Ve +HETATM 5927 POL STP C 1 -16.217 10.826 -13.522 0.00 0.00 Ve +HETATM 5928 POL STP C 1 -16.726 10.066 -14.025 0.00 0.00 Ve +HETATM 5928 POL STP C 1 -16.748 10.093 -13.993 0.00 0.00 Ve +HETATM 5928 POL STP C 1 -16.764 10.032 -14.071 0.00 0.00 Ve +HETATM 5928 POL STP C 1 -16.807 10.116 -13.971 0.00 0.00 Ve +HETATM 5981 POL STP C 1 -14.019 10.048 -13.038 0.00 0.00 Ve +HETATM 5984 POL STP C 1 -14.101 10.288 -13.382 0.00 0.00 Ve +HETATM 5984 POL STP C 1 -14.060 10.734 -13.138 0.00 0.00 Ve +HETATM 5984 POL STP C 1 -10.659 12.508 -15.044 0.00 0.00 Ve HETATM 56 APOL STP C 1 -12.022 13.384 -13.284 0.00 0.00 Ve -HETATM 5995 POL STP C 1 -12.358 13.435 -12.953 0.00 0.00 Ve -HETATM 6299 POL STP C 1 -11.997 4.779 -17.829 0.00 0.00 Ve -HETATM 6299 POL STP C 1 -12.074 5.777 -17.605 0.00 0.00 Ve +HETATM 5988 POL STP C 1 -12.358 13.435 -12.953 0.00 0.00 Ve +HETATM 6292 POL STP C 1 -11.997 4.779 -17.829 0.00 0.00 Ve +HETATM 6292 POL STP C 1 -12.074 5.777 -17.605 0.00 0.00 Ve HETATM 60 APOL STP C 1 -13.217 6.444 -18.184 0.00 0.00 Ve HETATM 61 APOL STP C 1 -16.367 6.517 -14.594 0.00 0.00 Ve -HETATM 6303 POL STP C 1 -17.406 6.960 -13.358 0.00 0.00 Ve -HETATM 6303 POL STP C 1 -18.540 5.743 -11.327 0.00 0.00 Ve -HETATM 6303 POL STP C 1 -18.398 5.649 -12.771 0.00 0.00 Ve -HETATM 6303 POL STP C 1 -17.402 6.958 -13.393 0.00 0.00 Ve -HETATM 6303 POL STP C 1 -18.132 5.888 -13.471 0.00 0.00 Ve +HETATM 6296 POL STP C 1 -17.406 6.960 -13.358 0.00 0.00 Ve +HETATM 6296 POL STP C 1 -18.540 5.743 -11.327 0.00 0.00 Ve +HETATM 6296 POL STP C 1 -18.398 5.649 -12.771 0.00 0.00 Ve +HETATM 6296 POL STP C 1 -17.402 6.958 -13.393 0.00 0.00 Ve +HETATM 6296 POL STP C 1 -18.132 5.888 -13.471 0.00 0.00 Ve HETATM 67 APOL STP C 1 -17.860 3.902 -18.955 0.00 0.00 Ve -HETATM 6309 POL STP C 1 -17.792 4.002 -19.292 0.00 0.00 Ve -HETATM 6309 POL STP C 1 -17.637 4.511 -18.640 0.00 0.00 Ve -HETATM 6314 POL STP C 1 -19.042 4.805 -17.677 0.00 0.00 Ve +HETATM 6302 POL STP C 1 -17.792 4.002 -19.292 0.00 0.00 Ve +HETATM 6302 POL STP C 1 -17.637 4.511 -18.640 0.00 0.00 Ve +HETATM 6307 POL STP C 1 -19.042 4.805 -17.677 0.00 0.00 Ve HETATM 71 APOL STP C 1 -17.796 4.861 -18.305 0.00 0.00 Ve -HETATM 6315 POL STP C 1 -17.669 4.816 -18.405 0.00 0.00 Ve -HETATM 6678 POL STP C 1 -22.144 8.209 -9.030 0.00 0.00 Ve +HETATM 6308 POL STP C 1 -17.669 4.816 -18.405 0.00 0.00 Ve +HETATM 6671 POL STP C 1 -22.144 8.209 -9.030 0.00 0.00 Ve HETATM 74 APOL STP C 1 -18.116 5.218 -18.538 0.00 0.00 Ve -HETATM 6738 POL STP C 1 -18.094 5.219 -18.573 0.00 0.00 Ve +HETATM 6731 POL STP C 1 -18.094 5.219 -18.573 0.00 0.00 Ve HETATM 76 APOL STP C 1 -21.675 6.066 -5.429 0.00 0.00 Ve HETATM 77 APOL STP C 1 -21.895 6.301 -5.305 0.00 0.00 Ve HETATM 78 APOL STP C 1 -18.564 5.415 -10.158 0.00 0.00 Ve -HETATM 6992 POL STP C 1 -19.639 5.942 -9.692 0.00 0.00 Ve +HETATM 6985 POL STP C 1 -19.639 5.942 -9.692 0.00 0.00 Ve HETATM 80 APOL STP C 1 -19.639 5.942 -9.693 0.00 0.00 Ve -HETATM 6992 POL STP C 1 -19.638 5.942 -9.693 0.00 0.00 Ve +HETATM 6985 POL STP C 1 -19.638 5.942 -9.693 0.00 0.00 Ve HETATM 82 APOL STP C 1 -20.996 5.559 -6.051 0.00 0.00 Ve HETATM 83 APOL STP C 1 -20.962 5.655 -6.213 0.00 0.00 Ve HETATM 84 APOL STP C 1 -18.148 4.540 -12.766 0.00 0.00 Ve -HETATM 7628 POL STP C 1 -17.047 9.975 -13.998 0.00 0.00 Ve -HETATM 7628 POL STP C 1 -17.501 8.981 -13.699 0.00 0.00 Ve +HETATM 7621 POL STP C 1 -17.047 9.975 -13.998 0.00 0.00 Ve +HETATM 7621 POL STP C 1 -17.501 8.981 -13.699 0.00 0.00 Ve HETATM 87 APOL STP C 1 -17.795 10.202 -14.401 0.00 0.00 Ve -HETATM 7635 POL STP C 1 -17.400 10.317 -13.511 0.00 0.00 Ve +HETATM 7628 POL STP C 1 -17.400 10.317 -13.511 0.00 0.00 Ve HETATM 89 APOL STP C 1 -14.196 11.522 -5.719 0.00 0.00 Ve HETATM 90 APOL STP C 1 -14.185 11.447 -5.694 0.00 0.00 Ve -HETATM 7782 POL STP C 1 -21.620 8.874 -7.600 0.00 0.00 Ve -HETATM 8348 POL STP C 1 -16.016 6.485 -8.518 0.00 0.00 Ve +HETATM 7775 POL STP C 1 -21.620 8.874 -7.600 0.00 0.00 Ve +HETATM 8341 POL STP C 1 -16.016 6.485 -8.518 0.00 0.00 Ve HETATM 93 APOL STP C 1 -14.574 5.828 -18.439 0.00 0.00 Ve HETATM 94 APOL STP C 1 -14.476 5.885 -18.384 0.00 0.00 Ve HETATM 95 APOL STP C 1 -17.299 4.786 -18.226 0.00 0.00 Ve @@ -2282,23 +2282,23 @@ HETATM 106 APOL STP C 1 -18.425 4.867 -10.339 0.00 0.00 Ve HETATM 107 APOL STP C 1 -18.336 4.547 -10.539 0.00 0.00 Ve HETATM 108 APOL STP C 1 -18.193 5.437 -9.419 0.00 0.00 Ve HETATM 109 APOL STP C 1 -22.300 3.772 -6.025 0.00 0.00 Ve -HETATM10889 POL STP C 1 -15.760 6.748 -8.295 0.00 0.00 Ve +HETATM10882 POL STP C 1 -15.760 6.748 -8.295 0.00 0.00 Ve HETATM 111 APOL STP C 1 -14.766 7.412 -7.671 0.00 0.00 Ve HETATM 112 APOL STP C 1 -14.740 7.417 -7.449 0.00 0.00 Ve -HETATM10889 POL STP C 1 -14.891 7.859 -7.950 0.00 0.00 Ve +HETATM10882 POL STP C 1 -14.891 7.859 -7.950 0.00 0.00 Ve HETATM 114 APOL STP C 1 -14.637 8.275 -7.557 0.00 0.00 Ve -HETATM10889 POL STP C 1 -14.789 7.886 -7.871 0.00 0.00 Ve -HETATM10889 POL STP C 1 -14.688 8.038 -7.723 0.00 0.00 Ve -HETATM10889 POL STP C 1 -14.739 7.684 -7.750 0.00 0.00 Ve +HETATM10882 POL STP C 1 -14.789 7.886 -7.871 0.00 0.00 Ve +HETATM10882 POL STP C 1 -14.688 8.038 -7.723 0.00 0.00 Ve +HETATM10882 POL STP C 1 -14.739 7.684 -7.750 0.00 0.00 Ve HETATM 118 APOL STP C 1 -14.845 9.711 -6.879 0.00 0.00 Ve HETATM 119 APOL STP C 1 -19.686 6.105 -9.057 0.00 0.00 Ve HETATM 120 APOL STP C 1 -20.432 5.417 -5.941 0.00 0.00 Ve HETATM 121 APOL STP C 1 -20.921 5.682 -6.267 0.00 0.00 Ve HETATM 122 APOL STP C 1 -16.757 6.064 -8.583 0.00 0.00 Ve -HETATM10898 POL STP C 1 -21.605 8.745 -7.575 0.00 0.00 Ve -HETATM10900 POL STP C 1 -20.232 6.872 -9.007 0.00 0.00 Ve -HETATM10900 POL STP C 1 -20.837 7.523 -8.707 0.00 0.00 Ve -HETATM10900 POL STP C 1 -20.413 7.596 -8.906 0.00 0.00 Ve +HETATM10891 POL STP C 1 -21.605 8.745 -7.575 0.00 0.00 Ve +HETATM10893 POL STP C 1 -20.232 6.872 -9.007 0.00 0.00 Ve +HETATM10893 POL STP C 1 -20.837 7.523 -8.707 0.00 0.00 Ve +HETATM10893 POL STP C 1 -20.413 7.596 -8.906 0.00 0.00 Ve HETATM 127 APOL STP C 1 -21.142 6.158 -6.453 0.00 0.00 Ve HETATM 128 APOL STP C 1 -19.766 5.802 -5.576 0.00 0.00 Ve HETATM 129 APOL STP C 1 -20.298 5.582 -4.858 0.00 0.00 Ve @@ -2309,8 +2309,8 @@ HETATM 133 APOL STP C 1 -21.868 7.880 -7.078 0.00 0.00 Ve HETATM 134 APOL STP C 1 -21.982 8.211 -8.384 0.00 0.00 Ve HETATM 135 APOL STP C 1 -21.692 8.121 -7.882 0.00 0.00 Ve HETATM 136 APOL STP C 1 -21.791 8.344 -7.081 0.00 0.00 Ve -HETATM11708 POL STP C 1 -21.649 8.693 -7.580 0.00 0.00 Ve -HETATM11712 POL STP C 1 -21.703 8.847 -7.621 0.00 0.00 Ve +HETATM11701 POL STP C 1 -21.649 8.693 -7.580 0.00 0.00 Ve +HETATM11705 POL STP C 1 -21.703 8.847 -7.621 0.00 0.00 Ve HETATM 139 APOL STP C 1 -17.527 5.434 -7.094 0.00 0.00 Ve HETATM 140 APOL STP C 1 -17.419 5.602 -8.657 0.00 0.00 Ve HETATM 141 APOL STP C 1 -18.145 5.445 -9.342 0.00 0.00 Ve @@ -2331,12 +2331,12 @@ HETATM 9 APOL STP C 2 -28.959 -3.688 -15.380 0.00 0.00 Ve HETATM 10 APOL STP C 2 -28.933 -3.862 -15.123 0.00 0.00 Ve HETATM 11 APOL STP C 2 -30.174 -2.626 -16.588 0.00 0.00 Ve HETATM 12 APOL STP C 2 -27.278 -4.101 -15.604 0.00 0.00 Ve -HETATM10183 POL STP C 2 -27.737 -2.968 -17.505 0.00 0.00 Ve -HETATM10183 POL STP C 2 -28.055 -2.813 -18.229 0.00 0.00 Ve +HETATM10176 POL STP C 2 -27.737 -2.968 -17.505 0.00 0.00 Ve +HETATM10176 POL STP C 2 -28.055 -2.813 -18.229 0.00 0.00 Ve HETATM 15 APOL STP C 2 -28.169 -3.075 -17.183 0.00 0.00 Ve HETATM 16 APOL STP C 2 -28.403 -4.078 -15.309 0.00 0.00 Ve HETATM 17 APOL STP C 2 -27.345 -4.484 -15.131 0.00 0.00 Ve -HETATM10186 POL STP C 2 -27.907 -3.024 -19.921 0.00 0.00 Ve +HETATM10179 POL STP C 2 -27.907 -3.024 -19.921 0.00 0.00 Ve HETATM 19 APOL STP C 2 -28.432 -4.244 -15.104 0.00 0.00 Ve HETATM 20 APOL STP C 2 -28.433 -4.776 -15.407 0.00 0.00 Ve HETATM 21 APOL STP C 2 -26.588 -5.156 -15.438 0.00 0.00 Ve @@ -2361,7 +2361,7 @@ HETATM 39 APOL STP C 2 -28.921 -3.953 -15.027 0.00 0.00 Ve HETATM 40 APOL STP C 2 -29.313 -4.305 -14.091 0.00 0.00 Ve HETATM 41 APOL STP C 2 -28.960 -4.509 -13.364 0.00 0.00 Ve HETATM 1 APOL STP C 3 -17.614 19.885 0.581 0.00 0.00 Ve -HETATM 4310 POL STP C 3 -11.599 17.233 -6.005 0.00 0.00 Ve +HETATM 4306 POL STP C 3 -11.599 17.233 -6.005 0.00 0.00 Ve HETATM 3 APOL STP C 3 -14.289 18.683 -4.585 0.00 0.00 Ve HETATM 4 APOL STP C 3 -14.204 18.904 -4.152 0.00 0.00 Ve HETATM 5 APOL STP C 3 -14.080 18.514 -4.718 0.00 0.00 Ve @@ -2369,107 +2369,107 @@ HETATM 6 APOL STP C 3 -13.997 18.471 -4.730 0.00 0.00 Ve HETATM 7 APOL STP C 3 -12.888 17.533 -5.045 0.00 0.00 Ve HETATM 8 APOL STP C 3 -17.576 19.861 0.461 0.00 0.00 Ve HETATM 9 APOL STP C 3 -12.076 15.981 -4.775 0.00 0.00 Ve -HETATM 5973 POL STP C 3 -12.185 16.292 -5.141 0.00 0.00 Ve -HETATM 5973 POL STP C 3 -11.700 17.180 -5.790 0.00 0.00 Ve -HETATM 5973 POL STP C 3 -12.762 17.449 -5.037 0.00 0.00 Ve -HETATM 5973 POL STP C 3 -11.511 17.283 -5.800 0.00 0.00 Ve -HETATM 6369 POL STP C 3 -13.563 18.147 -1.091 0.00 0.00 Ve +HETATM 5966 POL STP C 3 -12.185 16.292 -5.141 0.00 0.00 Ve +HETATM 5966 POL STP C 3 -11.700 17.180 -5.790 0.00 0.00 Ve +HETATM 5966 POL STP C 3 -12.762 17.449 -5.037 0.00 0.00 Ve +HETATM 5966 POL STP C 3 -11.511 17.283 -5.800 0.00 0.00 Ve +HETATM 6362 POL STP C 3 -13.563 18.147 -1.091 0.00 0.00 Ve HETATM 15 APOL STP C 3 -12.068 15.203 -4.579 0.00 0.00 Ve HETATM 16 APOL STP C 3 -12.425 14.803 -5.453 0.00 0.00 Ve HETATM 17 APOL STP C 3 -12.910 14.351 -5.623 0.00 0.00 Ve HETATM 18 APOL STP C 3 -14.287 19.909 -3.495 0.00 0.00 Ve HETATM 19 APOL STP C 3 -14.143 19.291 -3.287 0.00 0.00 Ve HETATM 20 APOL STP C 3 -13.772 19.077 -3.193 0.00 0.00 Ve -HETATM 6886 POL STP C 3 -13.816 18.734 -1.381 0.00 0.00 Ve -HETATM 7766 POL STP C 3 -14.239 19.309 -3.125 0.00 0.00 Ve -HETATM 7766 POL STP C 3 -14.587 19.249 -0.818 0.00 0.00 Ve -HETATM 7766 POL STP C 3 -13.853 18.749 -1.361 0.00 0.00 Ve +HETATM 6879 POL STP C 3 -13.816 18.734 -1.381 0.00 0.00 Ve +HETATM 7759 POL STP C 3 -14.239 19.309 -3.125 0.00 0.00 Ve +HETATM 7759 POL STP C 3 -14.587 19.249 -0.818 0.00 0.00 Ve +HETATM 7759 POL STP C 3 -13.853 18.749 -1.361 0.00 0.00 Ve HETATM 25 APOL STP C 3 -16.240 18.742 0.925 0.00 0.00 Ve -HETATM 7768 POL STP C 3 -15.682 18.633 1.120 0.00 0.00 Ve -HETATM 9342 POL STP C 3 -13.627 17.921 -0.832 0.00 0.00 Ve -HETATM 9342 POL STP C 3 -13.312 17.643 -1.134 0.00 0.00 Ve -HETATM 9344 POL STP C 3 -15.500 18.162 1.273 0.00 0.00 Ve -HETATM 9344 POL STP C 3 -13.962 18.026 -0.620 0.00 0.00 Ve +HETATM 7761 POL STP C 3 -15.682 18.633 1.120 0.00 0.00 Ve +HETATM 9335 POL STP C 3 -13.627 17.921 -0.832 0.00 0.00 Ve +HETATM 9335 POL STP C 3 -13.312 17.643 -1.134 0.00 0.00 Ve +HETATM 9337 POL STP C 3 -15.500 18.162 1.273 0.00 0.00 Ve +HETATM 9337 POL STP C 3 -13.962 18.026 -0.620 0.00 0.00 Ve HETATM 31 APOL STP C 3 -17.487 19.828 0.366 0.00 0.00 Ve HETATM 32 APOL STP C 3 -16.680 19.203 -0.275 0.00 0.00 Ve HETATM 33 APOL STP C 3 -17.549 19.871 0.374 0.00 0.00 Ve HETATM 34 APOL STP C 3 -17.589 19.891 0.325 0.00 0.00 Ve HETATM 35 APOL STP C 3 -14.921 19.675 -1.941 0.00 0.00 Ve -HETATM10144 POL STP C 3 -14.938 19.720 -2.158 0.00 0.00 Ve +HETATM10137 POL STP C 3 -14.938 19.720 -2.158 0.00 0.00 Ve HETATM 37 APOL STP C 3 -16.143 18.564 1.253 0.00 0.00 Ve HETATM 38 APOL STP C 3 -16.383 18.635 1.567 0.00 0.00 Ve -HETATM11792 POL STP C 3 -15.746 18.368 1.423 0.00 0.00 Ve +HETATM11785 POL STP C 3 -15.746 18.368 1.423 0.00 0.00 Ve HETATM 40 APOL STP C 3 -16.973 19.315 -0.910 0.00 0.00 Ve HETATM 2537 POL STP C 4 -28.307 27.590 -29.727 0.00 0.00 Ve HETATM 2 APOL STP C 4 -28.269 27.601 -29.621 0.00 0.00 Ve HETATM 2681 POL STP C 4 -28.107 27.529 -29.506 0.00 0.00 Ve HETATM 2684 POL STP C 4 -28.294 27.470 -30.033 0.00 0.00 Ve -HETATM 3509 POL STP C 4 -27.250 28.049 -28.807 0.00 0.00 Ve -HETATM 3509 POL STP C 4 -28.000 27.503 -29.428 0.00 0.00 Ve -HETATM 3509 POL STP C 4 -28.018 27.439 -29.409 0.00 0.00 Ve -HETATM 3569 POL STP C 4 -27.635 28.346 -29.068 0.00 0.00 Ve -HETATM 3569 POL STP C 4 -27.250 28.435 -28.769 0.00 0.00 Ve +HETATM 3508 POL STP C 4 -27.250 28.049 -28.807 0.00 0.00 Ve +HETATM 3508 POL STP C 4 -28.000 27.503 -29.428 0.00 0.00 Ve +HETATM 3508 POL STP C 4 -28.018 27.439 -29.409 0.00 0.00 Ve +HETATM 3568 POL STP C 4 -27.635 28.346 -29.068 0.00 0.00 Ve +HETATM 3568 POL STP C 4 -27.250 28.435 -28.769 0.00 0.00 Ve HETATM 10 APOL STP C 4 -28.959 27.580 -29.449 0.00 0.00 Ve HETATM 11 APOL STP C 4 -28.475 27.514 -29.649 0.00 0.00 Ve HETATM 12 APOL STP C 4 -28.428 27.536 -29.697 0.00 0.00 Ve HETATM 13 APOL STP C 4 -28.694 27.358 -29.637 0.00 0.00 Ve -HETATM 3581 POL STP C 4 -28.700 27.267 -29.989 0.00 0.00 Ve -HETATM 4027 POL STP C 4 -27.239 28.607 -28.415 0.00 0.00 Ve -HETATM 4027 POL STP C 4 -26.580 28.896 -28.702 0.00 0.00 Ve +HETATM 3580 POL STP C 4 -28.700 27.267 -29.989 0.00 0.00 Ve +HETATM 4023 POL STP C 4 -27.239 28.607 -28.415 0.00 0.00 Ve +HETATM 4023 POL STP C 4 -26.580 28.896 -28.702 0.00 0.00 Ve HETATM 17 APOL STP C 4 -30.180 25.741 -29.959 0.00 0.00 Ve -HETATM 4789 POL STP C 4 -31.004 25.389 -29.658 0.00 0.00 Ve +HETATM 4782 POL STP C 4 -31.004 25.389 -29.658 0.00 0.00 Ve HETATM 19 APOL STP C 4 -30.175 25.906 -29.296 0.00 0.00 Ve HETATM 20 APOL STP C 4 -30.265 25.576 -29.116 0.00 0.00 Ve HETATM 21 APOL STP C 4 -31.406 24.951 -29.528 0.00 0.00 Ve HETATM 22 APOL STP C 4 -31.248 24.967 -29.407 0.00 0.00 Ve HETATM 23 APOL STP C 4 -30.371 25.674 -29.414 0.00 0.00 Ve HETATM 24 APOL STP C 4 -30.361 25.485 -29.197 0.00 0.00 Ve -HETATM 4852 POL STP C 4 -24.927 29.674 -28.441 0.00 0.00 Ve +HETATM 4845 POL STP C 4 -24.927 29.674 -28.441 0.00 0.00 Ve HETATM 26 APOL STP C 4 -25.034 29.607 -28.571 0.00 0.00 Ve -HETATM 8913 POL STP C 4 -25.067 29.986 -29.179 0.00 0.00 Ve -HETATM 8913 POL STP C 4 -25.076 29.675 -28.630 0.00 0.00 Ve -HETATM 8913 POL STP C 4 -26.028 29.077 -28.667 0.00 0.00 Ve +HETATM 8906 POL STP C 4 -25.067 29.986 -29.179 0.00 0.00 Ve +HETATM 8906 POL STP C 4 -25.076 29.675 -28.630 0.00 0.00 Ve +HETATM 8906 POL STP C 4 -26.028 29.077 -28.667 0.00 0.00 Ve HETATM 30 APOL STP C 4 -25.238 29.302 -28.472 0.00 0.00 Ve -HETATM 8949 POL STP C 4 -25.631 29.728 -28.874 0.00 0.00 Ve -HETATM 8949 POL STP C 4 -25.513 29.744 -28.856 0.00 0.00 Ve -HETATM 8949 POL STP C 4 -25.305 29.790 -28.797 0.00 0.00 Ve -HETATM12957 POL STP C 4 -25.597 29.827 -28.984 0.00 0.00 Ve -HETATM12958 POL STP C 4 -25.043 30.057 -29.275 0.00 0.00 Ve -HETATM12958 POL STP C 4 -25.130 29.963 -29.128 0.00 0.00 Ve -HETATM12958 POL STP C 4 -25.445 29.796 -28.898 0.00 0.00 Ve -HETATM12958 POL STP C 4 -25.306 29.796 -28.807 0.00 0.00 Ve -HETATM 5035 POL STP C 5 -16.415 22.250 -7.417 0.00 0.00 Ve -HETATM 5035 POL STP C 5 -16.257 22.853 -6.437 0.00 0.00 Ve -HETATM 6906 POL STP C 5 -18.451 23.421 -4.751 0.00 0.00 Ve -HETATM 8246 POL STP C 5 -19.547 22.667 -4.876 0.00 0.00 Ve +HETATM 8942 POL STP C 4 -25.631 29.728 -28.874 0.00 0.00 Ve +HETATM 8942 POL STP C 4 -25.513 29.744 -28.856 0.00 0.00 Ve +HETATM 8942 POL STP C 4 -25.305 29.790 -28.797 0.00 0.00 Ve +HETATM12950 POL STP C 4 -25.597 29.827 -28.984 0.00 0.00 Ve +HETATM12951 POL STP C 4 -25.043 30.057 -29.275 0.00 0.00 Ve +HETATM12951 POL STP C 4 -25.130 29.963 -29.128 0.00 0.00 Ve +HETATM12951 POL STP C 4 -25.445 29.796 -28.898 0.00 0.00 Ve +HETATM12951 POL STP C 4 -25.306 29.796 -28.807 0.00 0.00 Ve +HETATM 5028 POL STP C 5 -16.415 22.250 -7.417 0.00 0.00 Ve +HETATM 5028 POL STP C 5 -16.257 22.853 -6.437 0.00 0.00 Ve +HETATM 6899 POL STP C 5 -18.451 23.421 -4.751 0.00 0.00 Ve +HETATM 8239 POL STP C 5 -19.547 22.667 -4.876 0.00 0.00 Ve HETATM 5 APOL STP C 5 -18.420 23.438 -4.758 0.00 0.00 Ve HETATM 6 APOL STP C 5 -16.968 24.407 -4.397 0.00 0.00 Ve HETATM 7 APOL STP C 5 -15.268 22.619 -4.314 0.00 0.00 Ve -HETATM10150 POL STP C 5 -15.485 22.606 -4.481 0.00 0.00 Ve -HETATM10150 POL STP C 5 -17.552 23.825 -5.203 0.00 0.00 Ve -HETATM10151 POL STP C 5 -17.622 24.017 -5.129 0.00 0.00 Ve +HETATM10143 POL STP C 5 -15.485 22.606 -4.481 0.00 0.00 Ve +HETATM10143 POL STP C 5 -17.552 23.825 -5.203 0.00 0.00 Ve +HETATM10144 POL STP C 5 -17.622 24.017 -5.129 0.00 0.00 Ve HETATM 11 APOL STP C 5 -17.689 24.000 -5.139 0.00 0.00 Ve HETATM 12 APOL STP C 5 -17.427 24.291 -4.808 0.00 0.00 Ve HETATM 13 APOL STP C 5 -17.667 24.257 -4.806 0.00 0.00 Ve -HETATM11028 POL STP C 5 -17.052 22.192 -8.013 0.00 0.00 Ve +HETATM11021 POL STP C 5 -17.052 22.192 -8.013 0.00 0.00 Ve HETATM 15 APOL STP C 5 -16.096 21.861 -7.878 0.00 0.00 Ve HETATM 16 APOL STP C 5 -16.415 22.246 -7.419 0.00 0.00 Ve -HETATM12895 POL STP C 5 -16.422 22.248 -7.420 0.00 0.00 Ve -HETATM12897 POL STP C 5 -17.027 22.170 -8.017 0.00 0.00 Ve +HETATM12888 POL STP C 5 -16.422 22.248 -7.420 0.00 0.00 Ve +HETATM12890 POL STP C 5 -17.027 22.170 -8.017 0.00 0.00 Ve HETATM 19 APOL STP C 5 -17.045 22.219 -7.943 0.00 0.00 Ve HETATM 20 APOL STP C 5 -17.049 22.196 -7.987 0.00 0.00 Ve -HETATM12901 POL STP C 5 -17.301 22.318 -7.506 0.00 0.00 Ve -HETATM12901 POL STP C 5 -17.662 22.188 -7.470 0.00 0.00 Ve -HETATM12910 POL STP C 5 -18.702 23.347 -5.040 0.00 0.00 Ve -HETATM12910 POL STP C 5 -19.427 22.863 -5.162 0.00 0.00 Ve -HETATM12912 POL STP C 5 -18.256 23.107 -6.483 0.00 0.00 Ve -HETATM12912 POL STP C 5 -19.244 22.520 -6.443 0.00 0.00 Ve -HETATM12912 POL STP C 5 -19.165 22.508 -6.614 0.00 0.00 Ve -HETATM12912 POL STP C 5 -19.235 22.476 -6.632 0.00 0.00 Ve -HETATM12912 POL STP C 5 -17.787 24.075 -5.225 0.00 0.00 Ve -HETATM12913 POL STP C 5 -17.768 23.858 -5.199 0.00 0.00 Ve -HETATM12913 POL STP C 5 -17.795 23.846 -5.186 0.00 0.00 Ve -HETATM12913 POL STP C 5 -17.766 23.874 -5.192 0.00 0.00 Ve +HETATM12894 POL STP C 5 -17.301 22.318 -7.506 0.00 0.00 Ve +HETATM12894 POL STP C 5 -17.662 22.188 -7.470 0.00 0.00 Ve +HETATM12903 POL STP C 5 -18.702 23.347 -5.040 0.00 0.00 Ve +HETATM12903 POL STP C 5 -19.427 22.863 -5.162 0.00 0.00 Ve +HETATM12905 POL STP C 5 -18.256 23.107 -6.483 0.00 0.00 Ve +HETATM12905 POL STP C 5 -19.244 22.520 -6.443 0.00 0.00 Ve +HETATM12905 POL STP C 5 -19.165 22.508 -6.614 0.00 0.00 Ve +HETATM12905 POL STP C 5 -19.235 22.476 -6.632 0.00 0.00 Ve +HETATM12905 POL STP C 5 -17.787 24.075 -5.225 0.00 0.00 Ve +HETATM12906 POL STP C 5 -17.768 23.858 -5.199 0.00 0.00 Ve +HETATM12906 POL STP C 5 -17.795 23.846 -5.186 0.00 0.00 Ve +HETATM12906 POL STP C 5 -17.766 23.874 -5.192 0.00 0.00 Ve HETATM 2390 POL STP C 6 -19.636 27.250 7.096 0.00 0.00 Ve HETATM 2 APOL STP C 6 -19.360 27.989 6.495 0.00 0.00 Ve HETATM 3 APOL STP C 6 -22.515 32.938 1.266 0.00 0.00 Ve @@ -2482,109 +2482,113 @@ HETATM 9 APOL STP C 6 -19.879 32.350 3.457 0.00 0.00 Ve HETATM 10 APOL STP C 6 -22.815 31.600 0.788 0.00 0.00 Ve HETATM 11 APOL STP C 6 -18.967 29.754 6.398 0.00 0.00 Ve HETATM 12 APOL STP C 6 -19.259 31.546 5.003 0.00 0.00 Ve -HETATM 5603 POL STP C 6 -21.751 34.188 -0.172 0.00 0.00 Ve -HETATM 5603 POL STP C 6 -21.540 34.548 -0.196 0.00 0.00 Ve -HETATM 7661 POL STP C 6 -23.405 30.027 0.151 0.00 0.00 Ve -HETATM 1 APOL STP C 7 -9.554 21.958 -16.689 0.00 0.00 Ve -HETATM 2 APOL STP C 7 -10.566 21.674 -17.265 0.00 0.00 Ve -HETATM 3021 POL STP C 7 -8.087 18.886 -11.311 0.00 0.00 Ve -HETATM 3135 POL STP C 7 -9.321 20.097 -10.256 0.00 0.00 Ve -HETATM 5 APOL STP C 7 -7.824 15.855 -11.290 0.00 0.00 Ve -HETATM 3250 POL STP C 7 -8.182 16.793 -10.673 0.00 0.00 Ve -HETATM 7 APOL STP C 7 -8.158 16.709 -10.747 0.00 0.00 Ve -HETATM 3389 POL STP C 7 -6.940 20.560 -9.420 0.00 0.00 Ve -HETATM 9 APOL STP C 7 -8.601 18.821 -15.087 0.00 0.00 Ve -HETATM 10 APOL STP C 7 -8.922 19.268 -15.283 0.00 0.00 Ve -HETATM 11 APOL STP C 7 -10.606 21.699 -17.242 0.00 0.00 Ve -HETATM 12 APOL STP C 7 -10.794 20.836 -16.863 0.00 0.00 Ve -HETATM 4569 POL STP C 7 -6.733 19.630 -10.859 0.00 0.00 Ve -HETATM 4569 POL STP C 7 -6.920 20.518 -9.414 0.00 0.00 Ve -HETATM 5781 POL STP C 7 -7.567 18.562 -16.617 0.00 0.00 Ve -HETATM 16 APOL STP C 7 -9.635 21.575 -16.899 0.00 0.00 Ve -HETATM 17 APOL STP C 7 -9.428 20.443 -16.447 0.00 0.00 Ve -HETATM 5786 POL STP C 7 -10.537 21.625 -17.274 0.00 0.00 Ve -HETATM 5786 POL STP C 7 -10.561 21.094 -17.110 0.00 0.00 Ve -HETATM 20 APOL STP C 7 -7.343 21.997 -12.245 0.00 0.00 Ve -HETATM10992 POL STP C 7 -7.513 22.303 -11.310 0.00 0.00 Ve -HETATM10994 POL STP C 7 -6.879 21.422 -11.571 0.00 0.00 Ve -HETATM10994 POL STP C 7 -7.320 21.726 -10.998 0.00 0.00 Ve -HETATM10994 POL STP C 7 -7.013 21.615 -11.441 0.00 0.00 Ve -HETATM 25 APOL STP C 7 -8.030 19.805 -13.130 0.00 0.00 Ve -HETATM10994 POL STP C 7 -8.948 20.395 -10.305 0.00 0.00 Ve -HETATM10999 POL STP C 7 -8.784 23.381 -10.196 0.00 0.00 Ve -HETATM11007 POL STP C 7 -8.733 19.871 -10.760 0.00 0.00 Ve -HETATM 29 APOL STP C 7 -9.236 20.146 -10.329 0.00 0.00 Ve -HETATM 30 APOL STP C 7 -9.370 20.197 -10.325 0.00 0.00 Ve -HETATM 2572 POL STP C 8 -7.517 33.123 -22.076 0.00 0.00 Ve -HETATM 2 APOL STP C 8 -6.586 35.738 -19.151 0.00 0.00 Ve -HETATM 3089 POL STP C 8 -10.481 32.303 -23.954 0.00 0.00 Ve -HETATM 3090 POL STP C 8 -7.759 33.361 -22.171 0.00 0.00 Ve -HETATM 3091 POL STP C 8 -7.833 33.330 -21.969 0.00 0.00 Ve -HETATM 6 APOL STP C 8 -7.573 34.583 -20.627 0.00 0.00 Ve -HETATM 3092 POL STP C 8 -8.667 32.995 -21.143 0.00 0.00 Ve -HETATM 3092 POL STP C 8 -8.417 33.094 -21.164 0.00 0.00 Ve -HETATM 9 APOL STP C 8 -8.467 33.112 -21.038 0.00 0.00 Ve -HETATM 3575 POL STP C 8 -12.440 32.456 -25.488 0.00 0.00 Ve -HETATM 4362 POL STP C 8 -12.513 32.530 -25.492 0.00 0.00 Ve -HETATM 4366 POL STP C 8 -12.453 32.516 -25.461 0.00 0.00 Ve -HETATM 13 APOL STP C 8 -9.477 32.532 -21.105 0.00 0.00 Ve -HETATM 4512 POL STP C 8 -10.601 32.251 -23.430 0.00 0.00 Ve -HETATM 15 APOL STP C 8 -11.128 32.337 -23.841 0.00 0.00 Ve -HETATM 4512 POL STP C 8 -9.780 32.562 -21.737 0.00 0.00 Ve -HETATM 17 APOL STP C 8 -9.902 32.592 -21.807 0.00 0.00 Ve -HETATM 18 APOL STP C 8 -6.857 33.582 -17.655 0.00 0.00 Ve -HETATM 19 APOL STP C 8 -6.956 33.553 -17.619 0.00 0.00 Ve -HETATM 20 APOL STP C 8 -6.613 36.547 -19.419 0.00 0.00 Ve -HETATM 21 APOL STP C 8 -6.961 35.749 -19.260 0.00 0.00 Ve -HETATM 22 APOL STP C 8 -6.759 35.756 -19.188 0.00 0.00 Ve -HETATM 23 APOL STP C 8 -6.796 35.455 -19.018 0.00 0.00 Ve -HETATM 24 APOL STP C 8 -6.962 33.619 -17.722 0.00 0.00 Ve -HETATM 25 APOL STP C 8 -9.486 36.136 -17.476 0.00 0.00 Ve -HETATM 26 APOL STP C 8 -9.533 36.034 -17.444 0.00 0.00 Ve -HETATM 27 APOL STP C 8 -11.029 33.172 -19.452 0.00 0.00 Ve -HETATM 6211 POL STP C 8 -10.041 36.665 -17.376 0.00 0.00 Ve -HETATM 29 APOL STP C 8 -9.403 32.591 -20.288 0.00 0.00 Ve -HETATM 30 APOL STP C 8 -8.587 33.063 -20.085 0.00 0.00 Ve -HETATM 31 APOL STP C 8 -9.379 35.909 -16.720 0.00 0.00 Ve -HETATM 32 APOL STP C 8 -9.634 35.543 -17.414 0.00 0.00 Ve -HETATM 7485 POL STP C 8 -9.752 35.304 -17.388 0.00 0.00 Ve -HETATM 34 APOL STP C 8 -9.580 35.436 -17.483 0.00 0.00 Ve -HETATM 35 APOL STP C 8 -6.991 33.515 -17.577 0.00 0.00 Ve -HETATM 8670 POL STP C 8 -12.533 32.800 -23.322 0.00 0.00 Ve -HETATM 37 APOL STP C 8 -12.280 33.109 -22.471 0.00 0.00 Ve -HETATM 38 APOL STP C 8 -12.172 33.288 -21.783 0.00 0.00 Ve -HETATM 39 APOL STP C 8 -12.350 33.603 -21.786 0.00 0.00 Ve -HETATM 40 APOL STP C 8 -12.186 33.326 -21.447 0.00 0.00 Ve -HETATM 8671 POL STP C 8 -12.986 32.460 -23.360 0.00 0.00 Ve -HETATM10450 POL STP C 8 -9.964 34.799 -16.955 0.00 0.00 Ve -HETATM 43 APOL STP C 8 -9.879 34.677 -17.456 0.00 0.00 Ve -HETATM 44 APOL STP C 8 -10.246 34.326 -17.620 0.00 0.00 Ve -HETATM 45 APOL STP C 8 -10.246 34.410 -17.561 0.00 0.00 Ve -HETATM 46 APOL STP C 8 -9.757 34.527 -17.588 0.00 0.00 Ve -HETATM 47 APOL STP C 8 -7.222 33.501 -17.301 0.00 0.00 Ve -HETATM 48 APOL STP C 8 -9.708 34.467 -17.625 0.00 0.00 Ve -HETATM 49 APOL STP C 8 -8.940 34.403 -18.030 0.00 0.00 Ve -HETATM 50 APOL STP C 8 -7.215 33.499 -17.304 0.00 0.00 Ve -HETATM 51 APOL STP C 8 -8.005 34.184 -18.698 0.00 0.00 Ve -HETATM 52 APOL STP C 8 -8.443 33.372 -19.529 0.00 0.00 Ve -HETATM 53 APOL STP C 8 -9.554 32.673 -19.935 0.00 0.00 Ve -HETATM11297 POL STP C 8 -9.738 32.010 -19.669 0.00 0.00 Ve -HETATM 55 APOL STP C 8 -7.043 33.496 -17.572 0.00 0.00 Ve -HETATM 56 APOL STP C 8 -6.938 33.259 -17.401 0.00 0.00 Ve -HETATM 57 APOL STP C 8 -10.188 32.925 -19.352 0.00 0.00 Ve -HETATM 58 APOL STP C 8 -10.288 32.476 -19.196 0.00 0.00 Ve -HETATM 59 APOL STP C 8 -10.093 34.003 -18.044 0.00 0.00 Ve -HETATM 60 APOL STP C 8 -9.816 34.402 -17.661 0.00 0.00 Ve -HETATM 61 APOL STP C 8 -10.078 34.221 -17.730 0.00 0.00 Ve -HETATM11297 POL STP C 8 -7.806 33.204 -18.950 0.00 0.00 Ve -HETATM11297 POL STP C 8 -7.577 32.853 -18.566 0.00 0.00 Ve -HETATM 64 APOL STP C 8 -7.541 33.699 -18.446 0.00 0.00 Ve -HETATM 65 APOL STP C 8 -7.650 33.968 -18.433 0.00 0.00 Ve -HETATM 66 APOL STP C 8 -7.296 33.713 -18.008 0.00 0.00 Ve -HETATM13131 POL STP C 8 -13.503 32.117 -23.092 0.00 0.00 Ve -HETATM13172 POL STP C 8 -12.279 33.335 -20.906 0.00 0.00 Ve -HETATM 69 APOL STP C 8 -11.377 33.216 -19.473 0.00 0.00 Ve -HETATM 70 APOL STP C 8 -11.258 33.815 -18.590 0.00 0.00 Ve +HETATM 5596 POL STP C 6 -21.751 34.188 -0.172 0.00 0.00 Ve +HETATM 5596 POL STP C 6 -21.540 34.548 -0.196 0.00 0.00 Ve +HETATM 7654 POL STP C 6 -23.405 30.027 0.151 0.00 0.00 Ve +HETATM 2572 POL STP C 7 -7.517 33.123 -22.076 0.00 0.00 Ve +HETATM 2 APOL STP C 7 -6.586 35.738 -19.151 0.00 0.00 Ve +HETATM 3089 POL STP C 7 -10.481 32.303 -23.954 0.00 0.00 Ve +HETATM 3090 POL STP C 7 -7.759 33.361 -22.171 0.00 0.00 Ve +HETATM 3091 POL STP C 7 -7.833 33.330 -21.969 0.00 0.00 Ve +HETATM 6 APOL STP C 7 -7.573 34.583 -20.627 0.00 0.00 Ve +HETATM 3092 POL STP C 7 -8.667 32.995 -21.143 0.00 0.00 Ve +HETATM 3092 POL STP C 7 -8.417 33.094 -21.164 0.00 0.00 Ve +HETATM 9 APOL STP C 7 -8.467 33.112 -21.038 0.00 0.00 Ve +HETATM 10 APOL STP C 7 -11.370 32.441 -24.263 0.00 0.00 Ve +HETATM 3574 POL STP C 7 -12.440 32.456 -25.488 0.00 0.00 Ve +HETATM 4358 POL STP C 7 -12.513 32.530 -25.492 0.00 0.00 Ve +HETATM 4362 POL STP C 7 -12.453 32.516 -25.461 0.00 0.00 Ve +HETATM 14 APOL STP C 7 -9.477 32.532 -21.105 0.00 0.00 Ve +HETATM 4508 POL STP C 7 -10.601 32.251 -23.430 0.00 0.00 Ve +HETATM 16 APOL STP C 7 -11.128 32.337 -23.841 0.00 0.00 Ve +HETATM 4508 POL STP C 7 -9.780 32.562 -21.737 0.00 0.00 Ve +HETATM 18 APOL STP C 7 -9.902 32.592 -21.807 0.00 0.00 Ve +HETATM 19 APOL STP C 7 -11.480 32.366 -24.093 0.00 0.00 Ve +HETATM 20 APOL STP C 7 -11.890 32.323 -24.299 0.00 0.00 Ve +HETATM 21 APOL STP C 7 -11.880 32.333 -24.297 0.00 0.00 Ve +HETATM 22 APOL STP C 7 -6.857 33.582 -17.655 0.00 0.00 Ve +HETATM 23 APOL STP C 7 -6.956 33.553 -17.619 0.00 0.00 Ve +HETATM 24 APOL STP C 7 -6.613 36.547 -19.419 0.00 0.00 Ve +HETATM 25 APOL STP C 7 -6.961 35.749 -19.260 0.00 0.00 Ve +HETATM 26 APOL STP C 7 -6.759 35.756 -19.188 0.00 0.00 Ve +HETATM 27 APOL STP C 7 -6.796 35.455 -19.018 0.00 0.00 Ve +HETATM 28 APOL STP C 7 -6.962 33.619 -17.722 0.00 0.00 Ve +HETATM 29 APOL STP C 7 -9.486 36.136 -17.476 0.00 0.00 Ve +HETATM 30 APOL STP C 7 -9.533 36.034 -17.444 0.00 0.00 Ve +HETATM 31 APOL STP C 7 -11.029 33.172 -19.452 0.00 0.00 Ve +HETATM 6204 POL STP C 7 -10.041 36.665 -17.376 0.00 0.00 Ve +HETATM 33 APOL STP C 7 -9.403 32.591 -20.288 0.00 0.00 Ve +HETATM 34 APOL STP C 7 -8.587 33.063 -20.085 0.00 0.00 Ve +HETATM 35 APOL STP C 7 -9.379 35.909 -16.720 0.00 0.00 Ve +HETATM 36 APOL STP C 7 -9.634 35.543 -17.414 0.00 0.00 Ve +HETATM 7478 POL STP C 7 -9.752 35.304 -17.388 0.00 0.00 Ve +HETATM 38 APOL STP C 7 -9.580 35.436 -17.483 0.00 0.00 Ve +HETATM 39 APOL STP C 7 -6.991 33.515 -17.577 0.00 0.00 Ve +HETATM 8663 POL STP C 7 -12.533 32.800 -23.322 0.00 0.00 Ve +HETATM 41 APOL STP C 7 -12.280 33.109 -22.471 0.00 0.00 Ve +HETATM 42 APOL STP C 7 -12.172 33.288 -21.783 0.00 0.00 Ve +HETATM 43 APOL STP C 7 -12.350 33.603 -21.786 0.00 0.00 Ve +HETATM 44 APOL STP C 7 -12.186 33.326 -21.447 0.00 0.00 Ve +HETATM 8664 POL STP C 7 -12.986 32.460 -23.360 0.00 0.00 Ve +HETATM10443 POL STP C 7 -9.964 34.799 -16.955 0.00 0.00 Ve +HETATM 47 APOL STP C 7 -9.879 34.677 -17.456 0.00 0.00 Ve +HETATM 48 APOL STP C 7 -10.246 34.326 -17.620 0.00 0.00 Ve +HETATM 49 APOL STP C 7 -10.246 34.410 -17.561 0.00 0.00 Ve +HETATM 50 APOL STP C 7 -9.757 34.527 -17.588 0.00 0.00 Ve +HETATM 51 APOL STP C 7 -7.222 33.501 -17.301 0.00 0.00 Ve +HETATM 52 APOL STP C 7 -9.708 34.467 -17.625 0.00 0.00 Ve +HETATM 53 APOL STP C 7 -8.940 34.403 -18.030 0.00 0.00 Ve +HETATM 54 APOL STP C 7 -7.215 33.499 -17.304 0.00 0.00 Ve +HETATM 55 APOL STP C 7 -8.005 34.184 -18.698 0.00 0.00 Ve +HETATM 56 APOL STP C 7 -8.443 33.372 -19.529 0.00 0.00 Ve +HETATM 57 APOL STP C 7 -9.554 32.673 -19.935 0.00 0.00 Ve +HETATM11290 POL STP C 7 -9.738 32.010 -19.669 0.00 0.00 Ve +HETATM 59 APOL STP C 7 -7.043 33.496 -17.572 0.00 0.00 Ve +HETATM 60 APOL STP C 7 -6.938 33.259 -17.401 0.00 0.00 Ve +HETATM 61 APOL STP C 7 -10.188 32.925 -19.352 0.00 0.00 Ve +HETATM 62 APOL STP C 7 -10.288 32.476 -19.196 0.00 0.00 Ve +HETATM 63 APOL STP C 7 -10.093 34.003 -18.044 0.00 0.00 Ve +HETATM 64 APOL STP C 7 -9.816 34.402 -17.661 0.00 0.00 Ve +HETATM 65 APOL STP C 7 -10.078 34.221 -17.730 0.00 0.00 Ve +HETATM11290 POL STP C 7 -7.806 33.204 -18.950 0.00 0.00 Ve +HETATM11290 POL STP C 7 -7.577 32.853 -18.566 0.00 0.00 Ve +HETATM 68 APOL STP C 7 -7.541 33.699 -18.446 0.00 0.00 Ve +HETATM 69 APOL STP C 7 -7.650 33.968 -18.433 0.00 0.00 Ve +HETATM 70 APOL STP C 7 -7.296 33.713 -18.008 0.00 0.00 Ve +HETATM13124 POL STP C 7 -13.503 32.117 -23.092 0.00 0.00 Ve +HETATM13165 POL STP C 7 -12.279 33.335 -20.906 0.00 0.00 Ve +HETATM 73 APOL STP C 7 -11.377 33.216 -19.473 0.00 0.00 Ve +HETATM 74 APOL STP C 7 -11.258 33.815 -18.590 0.00 0.00 Ve +HETATM 1 APOL STP C 8 -9.554 21.958 -16.689 0.00 0.00 Ve +HETATM 2 APOL STP C 8 -10.566 21.674 -17.265 0.00 0.00 Ve +HETATM 3021 POL STP C 8 -8.087 18.886 -11.311 0.00 0.00 Ve +HETATM 3134 POL STP C 8 -9.321 20.097 -10.256 0.00 0.00 Ve +HETATM 5 APOL STP C 8 -7.824 15.855 -11.290 0.00 0.00 Ve +HETATM 3249 POL STP C 8 -8.182 16.793 -10.673 0.00 0.00 Ve +HETATM 7 APOL STP C 8 -8.158 16.709 -10.747 0.00 0.00 Ve +HETATM 3388 POL STP C 8 -6.940 20.560 -9.420 0.00 0.00 Ve +HETATM 9 APOL STP C 8 -8.601 18.821 -15.087 0.00 0.00 Ve +HETATM 10 APOL STP C 8 -8.922 19.268 -15.283 0.00 0.00 Ve +HETATM 11 APOL STP C 8 -10.606 21.699 -17.242 0.00 0.00 Ve +HETATM 12 APOL STP C 8 -10.794 20.836 -16.863 0.00 0.00 Ve +HETATM 4562 POL STP C 8 -6.733 19.630 -10.859 0.00 0.00 Ve +HETATM 4562 POL STP C 8 -6.920 20.518 -9.414 0.00 0.00 Ve +HETATM 5774 POL STP C 8 -7.567 18.562 -16.617 0.00 0.00 Ve +HETATM 16 APOL STP C 8 -9.635 21.575 -16.899 0.00 0.00 Ve +HETATM 17 APOL STP C 8 -9.428 20.443 -16.447 0.00 0.00 Ve +HETATM 5779 POL STP C 8 -10.537 21.625 -17.274 0.00 0.00 Ve +HETATM 5779 POL STP C 8 -10.561 21.094 -17.110 0.00 0.00 Ve +HETATM 20 APOL STP C 8 -7.343 21.997 -12.245 0.00 0.00 Ve +HETATM10985 POL STP C 8 -7.513 22.303 -11.310 0.00 0.00 Ve +HETATM10987 POL STP C 8 -6.879 21.422 -11.571 0.00 0.00 Ve +HETATM10987 POL STP C 8 -7.320 21.726 -10.998 0.00 0.00 Ve +HETATM10987 POL STP C 8 -7.013 21.615 -11.441 0.00 0.00 Ve +HETATM 25 APOL STP C 8 -8.030 19.805 -13.130 0.00 0.00 Ve +HETATM10987 POL STP C 8 -8.948 20.395 -10.305 0.00 0.00 Ve +HETATM10992 POL STP C 8 -8.784 23.381 -10.196 0.00 0.00 Ve +HETATM11000 POL STP C 8 -8.733 19.871 -10.760 0.00 0.00 Ve +HETATM 29 APOL STP C 8 -9.236 20.146 -10.329 0.00 0.00 Ve +HETATM 30 APOL STP C 8 -9.370 20.197 -10.325 0.00 0.00 Ve HETATM 1 APOL STP C 9 -23.382 39.482 -18.787 0.00 0.00 Ve HETATM 2 APOL STP C 9 -26.574 38.464 -15.136 0.00 0.00 Ve HETATM 3 APOL STP C 9 -26.317 39.538 -15.258 0.00 0.00 Ve @@ -2598,8 +2602,8 @@ HETATM 10 APOL STP C 9 -26.245 38.617 -15.205 0.00 0.00 Ve HETATM 11 APOL STP C 9 -26.243 38.613 -15.203 0.00 0.00 Ve HETATM 12 APOL STP C 9 -21.273 40.116 -18.104 0.00 0.00 Ve HETATM 13 APOL STP C 9 -19.963 41.073 -18.351 0.00 0.00 Ve -HETATM13803 POL STP C 9 -19.231 41.267 -18.145 0.00 0.00 Ve -HETATM14250 POL STP C 9 -25.893 38.180 -15.279 0.00 0.00 Ve +HETATM13796 POL STP C 9 -19.231 41.267 -18.145 0.00 0.00 Ve +HETATM14243 POL STP C 9 -25.893 38.180 -15.279 0.00 0.00 Ve HETATM 16 APOL STP C 9 -23.004 38.801 -18.789 0.00 0.00 Ve HETATM 17 APOL STP C 9 -23.683 39.240 -18.513 0.00 0.00 Ve HETATM 18 APOL STP C 9 -24.069 39.080 -18.202 0.00 0.00 Ve @@ -2609,36 +2613,36 @@ HETATM 21 APOL STP C 9 -25.065 38.324 -16.973 0.00 0.00 Ve HETATM 22 APOL STP C 9 -23.415 39.178 -18.801 0.00 0.00 Ve HETATM 23 APOL STP C 9 -23.458 38.846 -18.900 0.00 0.00 Ve HETATM 24 APOL STP C 9 -21.285 39.866 -18.092 0.00 0.00 Ve -HETATM 3395 POL STP C 10 -2.587 25.152 -5.414 0.00 0.00 Ve -HETATM 3395 POL STP C 10 -2.397 25.303 -5.245 0.00 0.00 Ve -HETATM 3706 POL STP C 10 -3.640 28.614 -2.507 0.00 0.00 Ve -HETATM 3707 POL STP C 10 -3.658 28.476 -2.701 0.00 0.00 Ve -HETATM 3711 POL STP C 10 -4.250 26.127 -4.525 0.00 0.00 Ve -HETATM 3711 POL STP C 10 -4.651 25.988 -4.696 0.00 0.00 Ve +HETATM 3394 POL STP C 10 -2.587 25.152 -5.414 0.00 0.00 Ve +HETATM 3394 POL STP C 10 -2.397 25.303 -5.245 0.00 0.00 Ve +HETATM 3705 POL STP C 10 -3.640 28.614 -2.507 0.00 0.00 Ve +HETATM 3706 POL STP C 10 -3.658 28.476 -2.701 0.00 0.00 Ve +HETATM 3710 POL STP C 10 -4.250 26.127 -4.525 0.00 0.00 Ve +HETATM 3710 POL STP C 10 -4.651 25.988 -4.696 0.00 0.00 Ve HETATM 7 APOL STP C 10 -7.974 28.645 -3.578 0.00 0.00 Ve HETATM 8 APOL STP C 10 -8.323 29.165 -2.133 0.00 0.00 Ve HETATM 9 APOL STP C 10 -8.184 29.292 -2.256 0.00 0.00 Ve -HETATM 5747 POL STP C 10 -3.239 27.522 -3.891 0.00 0.00 Ve -HETATM 5747 POL STP C 10 -3.907 27.128 -4.209 0.00 0.00 Ve -HETATM 5747 POL STP C 10 -3.806 27.560 -3.834 0.00 0.00 Ve -HETATM 5747 POL STP C 10 -4.893 27.627 -4.469 0.00 0.00 Ve +HETATM 5740 POL STP C 10 -3.239 27.522 -3.891 0.00 0.00 Ve +HETATM 5740 POL STP C 10 -3.907 27.128 -4.209 0.00 0.00 Ve +HETATM 5740 POL STP C 10 -3.806 27.560 -3.834 0.00 0.00 Ve +HETATM 5740 POL STP C 10 -4.893 27.627 -4.469 0.00 0.00 Ve HETATM 14 APOL STP C 10 -5.139 27.800 -4.734 0.00 0.00 Ve -HETATM 5747 POL STP C 10 -5.273 28.169 -4.317 0.00 0.00 Ve -HETATM 5754 POL STP C 10 -5.823 28.619 -4.131 0.00 0.00 Ve -HETATM 5754 POL STP C 10 -5.652 28.682 -4.047 0.00 0.00 Ve -HETATM 5754 POL STP C 10 -5.432 28.334 -4.260 0.00 0.00 Ve -HETATM 5754 POL STP C 10 -5.341 28.225 -4.374 0.00 0.00 Ve -HETATM 5754 POL STP C 10 -5.339 28.167 -4.487 0.00 0.00 Ve -HETATM10364 POL STP C 10 -8.241 29.256 -2.047 0.00 0.00 Ve -HETATM10364 POL STP C 10 -8.100 29.396 -2.072 0.00 0.00 Ve -HETATM10364 POL STP C 10 -7.723 29.276 -1.312 0.00 0.00 Ve -HETATM 4754 POL STP C 11 -32.773 34.115 -20.780 0.00 0.00 Ve -HETATM 4754 POL STP C 11 -33.387 34.403 -21.034 0.00 0.00 Ve -HETATM 4754 POL STP C 11 -33.575 34.037 -20.892 0.00 0.00 Ve -HETATM 5887 POL STP C 11 -33.742 33.608 -20.716 0.00 0.00 Ve -HETATM 5887 POL STP C 11 -33.171 33.527 -20.570 0.00 0.00 Ve -HETATM 5888 POL STP C 11 -33.969 33.116 -20.738 0.00 0.00 Ve -HETATM 7542 POL STP C 11 -31.494 35.309 -18.088 0.00 0.00 Ve +HETATM 5740 POL STP C 10 -5.273 28.169 -4.317 0.00 0.00 Ve +HETATM 5747 POL STP C 10 -5.823 28.619 -4.131 0.00 0.00 Ve +HETATM 5747 POL STP C 10 -5.652 28.682 -4.047 0.00 0.00 Ve +HETATM 5747 POL STP C 10 -5.432 28.334 -4.260 0.00 0.00 Ve +HETATM 5747 POL STP C 10 -5.341 28.225 -4.374 0.00 0.00 Ve +HETATM 5747 POL STP C 10 -5.339 28.167 -4.487 0.00 0.00 Ve +HETATM10357 POL STP C 10 -8.241 29.256 -2.047 0.00 0.00 Ve +HETATM10357 POL STP C 10 -8.100 29.396 -2.072 0.00 0.00 Ve +HETATM10357 POL STP C 10 -7.723 29.276 -1.312 0.00 0.00 Ve +HETATM 4747 POL STP C 11 -32.773 34.115 -20.780 0.00 0.00 Ve +HETATM 4747 POL STP C 11 -33.387 34.403 -21.034 0.00 0.00 Ve +HETATM 4747 POL STP C 11 -33.575 34.037 -20.892 0.00 0.00 Ve +HETATM 5880 POL STP C 11 -33.742 33.608 -20.716 0.00 0.00 Ve +HETATM 5880 POL STP C 11 -33.171 33.527 -20.570 0.00 0.00 Ve +HETATM 5881 POL STP C 11 -33.969 33.116 -20.738 0.00 0.00 Ve +HETATM 7535 POL STP C 11 -31.494 35.309 -18.088 0.00 0.00 Ve HETATM 8 APOL STP C 11 -30.455 35.834 -21.320 0.00 0.00 Ve HETATM 9 APOL STP C 11 -30.112 35.935 -21.542 0.00 0.00 Ve HETATM 10 APOL STP C 11 -30.022 37.478 -21.779 0.00 0.00 Ve @@ -2653,11 +2657,11 @@ HETATM 18 APOL STP C 11 -31.769 35.040 -19.746 0.00 0.00 Ve HETATM 19 APOL STP C 11 -31.657 34.971 -20.943 0.00 0.00 Ve HETATM 20 APOL STP C 11 -31.661 34.968 -20.944 0.00 0.00 Ve HETATM 21 APOL STP C 11 -31.653 34.961 -20.949 0.00 0.00 Ve -HETATM13197 POL STP C 11 -29.766 34.779 -16.715 0.00 0.00 Ve -HETATM13197 POL STP C 11 -29.606 34.509 -16.707 0.00 0.00 Ve -HETATM14018 POL STP C 11 -29.480 34.265 -16.806 0.00 0.00 Ve +HETATM13190 POL STP C 11 -29.766 34.779 -16.715 0.00 0.00 Ve +HETATM13190 POL STP C 11 -29.606 34.509 -16.707 0.00 0.00 Ve +HETATM14011 POL STP C 11 -29.480 34.265 -16.806 0.00 0.00 Ve HETATM 25 APOL STP C 11 -29.857 34.390 -17.669 0.00 0.00 Ve -HETATM14022 POL STP C 11 -29.690 34.487 -17.223 0.00 0.00 Ve +HETATM14015 POL STP C 11 -29.690 34.487 -17.223 0.00 0.00 Ve HETATM 1 APOL STP C 12 -15.442 37.911 -2.407 0.00 0.00 Ve HETATM 2475 POL STP C 12 -15.006 39.456 -1.304 0.00 0.00 Ve HETATM 2475 POL STP C 12 -15.006 37.961 -2.689 0.00 0.00 Ve @@ -2668,49 +2672,49 @@ HETATM 7 APOL STP C 12 -15.566 38.698 -1.585 0.00 0.00 Ve HETATM 8 APOL STP C 12 -17.500 37.979 -1.045 0.00 0.00 Ve HETATM 9 APOL STP C 12 -16.719 37.506 -2.135 0.00 0.00 Ve HETATM 10 APOL STP C 12 -16.037 37.786 -2.295 0.00 0.00 Ve -HETATM 3992 POL STP C 12 -18.894 35.204 -0.942 0.00 0.00 Ve +HETATM 3988 POL STP C 12 -18.894 35.204 -0.942 0.00 0.00 Ve HETATM 12 APOL STP C 12 -18.513 35.235 -1.351 0.00 0.00 Ve -HETATM 5464 POL STP C 12 -18.622 35.273 -1.317 0.00 0.00 Ve +HETATM 5457 POL STP C 12 -18.622 35.273 -1.317 0.00 0.00 Ve HETATM 14 APOL STP C 12 -18.151 36.484 -1.695 0.00 0.00 Ve HETATM 15 APOL STP C 12 -18.210 36.452 -1.668 0.00 0.00 Ve -HETATM 5603 POL STP C 12 -18.908 35.181 -0.961 0.00 0.00 Ve -HETATM 5603 POL STP C 12 -18.721 35.095 -1.468 0.00 0.00 Ve -HETATM10017 POL STP C 12 -14.969 37.796 -3.529 0.00 0.00 Ve -HETATM10017 POL STP C 12 -14.710 37.625 -3.485 0.00 0.00 Ve +HETATM 5596 POL STP C 12 -18.908 35.181 -0.961 0.00 0.00 Ve +HETATM 5596 POL STP C 12 -18.721 35.095 -1.468 0.00 0.00 Ve +HETATM10010 POL STP C 12 -14.969 37.796 -3.529 0.00 0.00 Ve +HETATM10010 POL STP C 12 -14.710 37.625 -3.485 0.00 0.00 Ve HETATM 2560 POL STP C 13 -22.285 0.217 -27.442 0.00 0.00 Ve -HETATM 3967 POL STP C 13 -23.297 1.032 -25.755 0.00 0.00 Ve +HETATM 3963 POL STP C 13 -23.297 1.032 -25.755 0.00 0.00 Ve HETATM 3 APOL STP C 13 -23.243 1.324 -25.669 0.00 0.00 Ve -HETATM 5456 POL STP C 13 -25.309 0.428 -20.984 0.00 0.00 Ve +HETATM 5449 POL STP C 13 -25.309 0.428 -20.984 0.00 0.00 Ve HETATM 5 APOL STP C 13 -23.617 2.000 -25.055 0.00 0.00 Ve HETATM 6 APOL STP C 13 -23.732 2.401 -24.671 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -23.725 2.627 -24.642 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -24.177 1.988 -24.593 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -24.219 1.996 -24.578 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -24.649 1.498 -24.419 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -25.515 1.414 -24.123 0.00 0.00 Ve -HETATM 7424 POL STP C 13 -24.519 0.563 -22.665 0.00 0.00 Ve -HETATM 7426 POL STP C 13 -25.310 0.428 -20.985 0.00 0.00 Ve -HETATM 7436 POL STP C 13 -26.236 1.174 -20.562 0.00 0.00 Ve -HETATM 7436 POL STP C 13 -26.162 0.678 -20.824 0.00 0.00 Ve -HETATM 7436 POL STP C 13 -25.312 0.428 -20.985 0.00 0.00 Ve -HETATM 7436 POL STP C 13 -26.628 0.575 -21.367 0.00 0.00 Ve -HETATM 7918 POL STP C 14 -24.689 16.794 -27.761 0.00 0.00 Ve -HETATM 7918 POL STP C 14 -24.711 16.745 -28.071 0.00 0.00 Ve -HETATM 7936 POL STP C 14 -26.158 16.819 -25.952 0.00 0.00 Ve -HETATM 7936 POL STP C 14 -26.165 16.850 -25.925 0.00 0.00 Ve -HETATM 7936 POL STP C 14 -26.034 16.920 -26.562 0.00 0.00 Ve -HETATM 7939 POL STP C 14 -27.340 15.573 -29.435 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -23.725 2.627 -24.642 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -24.177 1.988 -24.593 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -24.219 1.996 -24.578 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -24.649 1.498 -24.419 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -25.515 1.414 -24.123 0.00 0.00 Ve +HETATM 7417 POL STP C 13 -24.519 0.563 -22.665 0.00 0.00 Ve +HETATM 7419 POL STP C 13 -25.310 0.428 -20.985 0.00 0.00 Ve +HETATM 7429 POL STP C 13 -26.236 1.174 -20.562 0.00 0.00 Ve +HETATM 7429 POL STP C 13 -26.162 0.678 -20.824 0.00 0.00 Ve +HETATM 7429 POL STP C 13 -25.312 0.428 -20.985 0.00 0.00 Ve +HETATM 7429 POL STP C 13 -26.628 0.575 -21.367 0.00 0.00 Ve +HETATM 7911 POL STP C 14 -24.689 16.794 -27.761 0.00 0.00 Ve +HETATM 7911 POL STP C 14 -24.711 16.745 -28.071 0.00 0.00 Ve +HETATM 7929 POL STP C 14 -26.158 16.819 -25.952 0.00 0.00 Ve +HETATM 7929 POL STP C 14 -26.165 16.850 -25.925 0.00 0.00 Ve +HETATM 7929 POL STP C 14 -26.034 16.920 -26.562 0.00 0.00 Ve +HETATM 7932 POL STP C 14 -27.340 15.573 -29.435 0.00 0.00 Ve HETATM 7 APOL STP C 14 -26.415 16.489 -28.570 0.00 0.00 Ve -HETATM 7939 POL STP C 14 -26.269 16.636 -28.345 0.00 0.00 Ve +HETATM 7932 POL STP C 14 -26.269 16.636 -28.345 0.00 0.00 Ve HETATM 9 APOL STP C 14 -29.254 18.349 -30.528 0.00 0.00 Ve HETATM 10 APOL STP C 14 -30.103 18.989 -29.937 0.00 0.00 Ve -HETATM11106 POL STP C 14 -24.355 13.445 -31.028 0.00 0.00 Ve -HETATM11106 POL STP C 14 -24.398 14.737 -29.458 0.00 0.00 Ve -HETATM11106 POL STP C 14 -26.992 15.466 -29.559 0.00 0.00 Ve -HETATM11106 POL STP C 14 -25.549 14.672 -29.740 0.00 0.00 Ve -HETATM11109 POL STP C 14 -25.753 16.306 -28.785 0.00 0.00 Ve -HETATM11115 POL STP C 14 -24.470 16.514 -28.388 0.00 0.00 Ve -HETATM11115 POL STP C 14 -23.705 15.947 -28.573 0.00 0.00 Ve +HETATM11099 POL STP C 14 -24.355 13.445 -31.028 0.00 0.00 Ve +HETATM11099 POL STP C 14 -24.398 14.737 -29.458 0.00 0.00 Ve +HETATM11099 POL STP C 14 -26.992 15.466 -29.559 0.00 0.00 Ve +HETATM11099 POL STP C 14 -25.549 14.672 -29.740 0.00 0.00 Ve +HETATM11102 POL STP C 14 -25.753 16.306 -28.785 0.00 0.00 Ve +HETATM11108 POL STP C 14 -24.470 16.514 -28.388 0.00 0.00 Ve +HETATM11108 POL STP C 14 -23.705 15.947 -28.573 0.00 0.00 Ve HETATM 18 APOL STP C 14 -29.017 18.642 -30.397 0.00 0.00 Ve HETATM 19 APOL STP C 14 -28.955 18.888 -30.257 0.00 0.00 Ve HETATM 20 APOL STP C 14 -26.650 16.930 -28.689 0.00 0.00 Ve @@ -2724,30 +2728,30 @@ HETATM 4 APOL STP C 15 -5.333 -0.285 -7.550 0.00 0.00 Ve HETATM 5 APOL STP C 15 -5.496 0.252 -8.739 0.00 0.00 Ve HETATM 6 APOL STP C 15 -6.893 -0.737 -8.586 0.00 0.00 Ve HETATM 7 APOL STP C 15 -7.714 -0.625 -7.962 0.00 0.00 Ve -HETATM 6343 POL STP C 15 -7.722 -0.622 -7.957 0.00 0.00 Ve -HETATM 6343 POL STP C 15 -7.398 -0.732 -6.857 0.00 0.00 Ve +HETATM 6336 POL STP C 15 -7.722 -0.622 -7.957 0.00 0.00 Ve +HETATM 6336 POL STP C 15 -7.398 -0.732 -6.857 0.00 0.00 Ve HETATM 10 APOL STP C 15 -6.861 -0.941 -7.294 0.00 0.00 Ve HETATM 11 APOL STP C 15 -6.920 -0.918 -7.208 0.00 0.00 Ve HETATM 12 APOL STP C 15 -6.847 -0.045 -8.911 0.00 0.00 Ve -HETATM 8370 POL STP C 15 -7.441 0.460 -9.498 0.00 0.00 Ve +HETATM 8363 POL STP C 15 -7.441 0.460 -9.498 0.00 0.00 Ve HETATM 14 APOL STP C 15 -6.407 3.555 -10.790 0.00 0.00 Ve -HETATM 8374 POL STP C 15 -7.035 0.853 -9.131 0.00 0.00 Ve -HETATM 8374 POL STP C 15 -7.398 1.450 -9.081 0.00 0.00 Ve +HETATM 8367 POL STP C 15 -7.035 0.853 -9.131 0.00 0.00 Ve +HETATM 8367 POL STP C 15 -7.398 1.450 -9.081 0.00 0.00 Ve HETATM 17 APOL STP C 15 -6.549 2.114 -9.532 0.00 0.00 Ve HETATM 18 APOL STP C 15 -6.896 1.140 -9.166 0.00 0.00 Ve HETATM 19 APOL STP C 15 -7.316 1.484 -9.098 0.00 0.00 Ve HETATM 1 APOL STP C 16 -16.981 37.170 -26.804 0.00 0.00 Ve -HETATM11436 POL STP C 16 -16.598 37.711 -27.929 0.00 0.00 Ve +HETATM11429 POL STP C 16 -16.598 37.711 -27.929 0.00 0.00 Ve HETATM 3 APOL STP C 16 -17.339 36.655 -29.263 0.00 0.00 Ve -HETATM13379 POL STP C 16 -17.319 36.997 -29.826 0.00 0.00 Ve -HETATM14971 POL STP C 16 -18.259 35.930 -29.015 0.00 0.00 Ve -HETATM14971 POL STP C 16 -16.674 37.606 -27.991 0.00 0.00 Ve -HETATM14971 POL STP C 16 -16.768 37.530 -28.195 0.00 0.00 Ve -HETATM14973 POL STP C 16 -16.690 37.514 -27.959 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.102 36.757 -27.561 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.896 35.630 -28.457 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.544 36.352 -28.965 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.066 36.367 -28.053 0.00 0.00 Ve +HETATM13372 POL STP C 16 -17.319 36.997 -29.826 0.00 0.00 Ve +HETATM14964 POL STP C 16 -18.259 35.930 -29.015 0.00 0.00 Ve +HETATM14964 POL STP C 16 -16.674 37.606 -27.991 0.00 0.00 Ve +HETATM14964 POL STP C 16 -16.768 37.530 -28.195 0.00 0.00 Ve +HETATM14966 POL STP C 16 -16.690 37.514 -27.959 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.102 36.757 -27.561 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.896 35.630 -28.457 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.544 36.352 -28.965 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.066 36.367 -28.053 0.00 0.00 Ve HETATM 13 APOL STP C 16 -17.276 36.601 -28.855 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.156 36.206 -27.962 0.00 0.00 Ve -HETATM14973 POL STP C 16 -17.279 36.105 -27.717 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.156 36.206 -27.962 0.00 0.00 Ve +HETATM14966 POL STP C 16 -17.279 36.105 -27.717 0.00 0.00 Ve diff --git a/tests/reference_output/6X3P_out/6X3P_pockets.pqr b/tests/reference_output/6X3P_out/6X3P_pockets.pqr index 53fc4d7..d36d62c 100644 --- a/tests/reference_output/6X3P_out/6X3P_pockets.pqr +++ b/tests/reference_output/6X3P_out/6X3P_pockets.pqr @@ -313,271 +313,275 @@ ATOM 309 C STP 6 -19.259 31.546 5.003 0.00 3.52 ATOM 310 O STP 6 -21.751 34.188 -0.172 0.00 3.77 ATOM 311 O STP 6 -21.540 34.548 -0.196 0.00 3.87 ATOM 312 O STP 6 -23.405 30.027 0.151 0.00 3.40 -ATOM 313 C STP 7 -9.554 21.958 -16.689 0.00 3.42 -ATOM 314 C STP 7 -10.566 21.674 -17.265 0.00 3.60 -ATOM 315 O STP 7 -8.087 18.886 -11.311 0.00 4.58 -ATOM 316 O STP 7 -9.321 20.097 -10.256 0.00 3.83 -ATOM 317 C STP 7 -7.824 15.855 -11.290 0.00 4.66 -ATOM 318 O STP 7 -8.182 16.793 -10.673 0.00 4.47 -ATOM 319 C STP 7 -8.158 16.709 -10.747 0.00 4.49 -ATOM 320 O STP 7 -6.940 20.560 -9.420 0.00 3.48 -ATOM 321 C STP 7 -8.601 18.821 -15.087 0.00 4.53 -ATOM 322 C STP 7 -8.922 19.268 -15.283 0.00 4.31 -ATOM 323 C STP 7 -10.606 21.699 -17.242 0.00 3.57 -ATOM 324 C STP 7 -10.794 20.836 -16.863 0.00 3.49 -ATOM 325 O STP 7 -6.733 19.630 -10.859 0.00 4.50 -ATOM 326 O STP 7 -6.920 20.518 -9.414 0.00 3.46 -ATOM 327 O STP 7 -7.567 18.562 -16.617 0.00 4.27 -ATOM 328 C STP 7 -9.635 21.575 -16.899 0.00 3.63 -ATOM 329 C STP 7 -9.428 20.443 -16.447 0.00 3.85 -ATOM 330 O STP 7 -10.537 21.625 -17.274 0.00 3.63 -ATOM 331 O STP 7 -10.561 21.094 -17.110 0.00 3.64 -ATOM 332 C STP 7 -7.343 21.997 -12.245 0.00 3.95 -ATOM 333 O STP 7 -7.513 22.303 -11.310 0.00 3.91 -ATOM 334 O STP 7 -6.879 21.422 -11.571 0.00 4.62 -ATOM 335 O STP 7 -7.320 21.726 -10.998 0.00 4.29 -ATOM 336 O STP 7 -7.013 21.615 -11.441 0.00 4.47 -ATOM 337 C STP 7 -8.030 19.805 -13.130 0.00 4.37 -ATOM 338 O STP 7 -8.948 20.395 -10.305 0.00 3.91 -ATOM 339 O STP 7 -8.784 23.381 -10.196 0.00 3.40 -ATOM 340 O STP 7 -8.733 19.871 -10.760 0.00 4.15 -ATOM 341 C STP 7 -9.236 20.146 -10.329 0.00 3.89 -ATOM 342 C STP 7 -9.370 20.197 -10.325 0.00 3.80 -ATOM 343 O STP 8 -7.517 33.123 -22.076 0.00 3.57 -ATOM 344 C STP 8 -6.586 35.738 -19.151 0.00 4.19 -ATOM 345 O STP 8 -10.481 32.303 -23.954 0.00 4.31 -ATOM 346 O STP 8 -7.759 33.361 -22.171 0.00 3.80 -ATOM 347 O STP 8 -7.833 33.330 -21.969 0.00 3.85 -ATOM 348 C STP 8 -7.573 34.583 -20.627 0.00 3.85 -ATOM 349 O STP 8 -8.667 32.995 -21.143 0.00 4.19 -ATOM 350 O STP 8 -8.417 33.094 -21.164 0.00 4.16 -ATOM 351 C STP 8 -8.467 33.112 -21.038 0.00 4.20 -ATOM 352 O STP 8 -12.440 32.456 -25.488 0.00 4.03 -ATOM 353 O STP 8 -12.513 32.530 -25.492 0.00 3.97 -ATOM 354 O STP 8 -12.453 32.516 -25.461 0.00 4.03 -ATOM 355 C STP 8 -9.477 32.532 -21.105 0.00 4.28 -ATOM 356 O STP 8 -10.601 32.251 -23.430 0.00 4.34 -ATOM 357 C STP 8 -11.128 32.337 -23.841 0.00 4.44 -ATOM 358 O STP 8 -9.780 32.562 -21.737 0.00 4.20 -ATOM 359 C STP 8 -9.902 32.592 -21.807 0.00 4.16 -ATOM 360 C STP 8 -6.857 33.582 -17.655 0.00 3.61 -ATOM 361 C STP 8 -6.956 33.553 -17.619 0.00 3.65 -ATOM 362 C STP 8 -6.613 36.547 -19.419 0.00 4.55 -ATOM 363 C STP 8 -6.961 35.749 -19.260 0.00 4.38 -ATOM 364 C STP 8 -6.759 35.756 -19.188 0.00 4.29 -ATOM 365 C STP 8 -6.796 35.455 -19.018 0.00 4.15 -ATOM 366 C STP 8 -6.962 33.619 -17.722 0.00 3.69 -ATOM 367 C STP 8 -9.486 36.136 -17.476 0.00 3.96 -ATOM 368 C STP 8 -9.533 36.034 -17.444 0.00 3.97 -ATOM 369 C STP 8 -11.029 33.172 -19.452 0.00 3.85 -ATOM 370 O STP 8 -10.041 36.665 -17.376 0.00 3.67 -ATOM 371 C STP 8 -9.403 32.591 -20.288 0.00 4.34 -ATOM 372 C STP 8 -8.587 33.063 -20.085 0.00 4.32 -ATOM 373 C STP 8 -9.379 35.909 -16.720 0.00 3.42 -ATOM 374 C STP 8 -9.634 35.543 -17.414 0.00 4.05 -ATOM 375 O STP 8 -9.752 35.304 -17.388 0.00 4.08 -ATOM 376 C STP 8 -9.580 35.436 -17.483 0.00 4.07 -ATOM 377 C STP 8 -6.991 33.515 -17.577 0.00 3.65 -ATOM 378 O STP 8 -12.533 32.800 -23.322 0.00 4.01 -ATOM 379 C STP 8 -12.280 33.109 -22.471 0.00 3.76 -ATOM 380 C STP 8 -12.172 33.288 -21.783 0.00 3.63 -ATOM 381 C STP 8 -12.350 33.603 -21.786 0.00 3.43 -ATOM 382 C STP 8 -12.186 33.326 -21.447 0.00 3.56 -ATOM 383 O STP 8 -12.986 32.460 -23.360 0.00 3.80 -ATOM 384 O STP 8 -9.964 34.799 -16.955 0.00 3.90 -ATOM 385 C STP 8 -9.879 34.677 -17.456 0.00 4.23 -ATOM 386 C STP 8 -10.246 34.326 -17.620 0.00 4.14 -ATOM 387 C STP 8 -10.246 34.410 -17.561 0.00 4.13 -ATOM 388 C STP 8 -9.757 34.527 -17.588 0.00 4.28 -ATOM 389 C STP 8 -7.222 33.501 -17.301 0.00 3.51 -ATOM 390 C STP 8 -9.708 34.467 -17.625 0.00 4.29 -ATOM 391 C STP 8 -8.940 34.403 -18.030 0.00 4.27 -ATOM 392 C STP 8 -7.215 33.499 -17.304 0.00 3.51 -ATOM 393 C STP 8 -8.005 34.184 -18.698 0.00 4.45 -ATOM 394 C STP 8 -8.443 33.372 -19.529 0.00 4.33 -ATOM 395 C STP 8 -9.554 32.673 -19.935 0.00 4.30 -ATOM 396 O STP 8 -9.738 32.010 -19.669 0.00 3.82 -ATOM 397 C STP 8 -7.043 33.496 -17.572 0.00 3.67 -ATOM 398 C STP 8 -6.938 33.259 -17.401 0.00 3.47 -ATOM 399 C STP 8 -10.188 32.925 -19.352 0.00 4.15 -ATOM 400 C STP 8 -10.288 32.476 -19.196 0.00 3.82 -ATOM 401 C STP 8 -10.093 34.003 -18.044 0.00 4.13 -ATOM 402 C STP 8 -9.816 34.402 -17.661 0.00 4.27 -ATOM 403 C STP 8 -10.078 34.221 -17.730 0.00 4.20 -ATOM 404 O STP 8 -7.806 33.204 -18.950 0.00 3.90 -ATOM 405 O STP 8 -7.577 32.853 -18.566 0.00 3.46 -ATOM 406 C STP 8 -7.541 33.699 -18.446 0.00 4.03 -ATOM 407 C STP 8 -7.650 33.968 -18.433 0.00 4.21 -ATOM 408 C STP 8 -7.296 33.713 -18.008 0.00 3.91 -ATOM 409 O STP 8 -13.503 32.117 -23.092 0.00 3.43 -ATOM 410 O STP 8 -12.279 33.335 -20.906 0.00 3.45 -ATOM 411 C STP 8 -11.377 33.216 -19.473 0.00 3.73 -ATOM 412 C STP 8 -11.258 33.815 -18.590 0.00 3.57 -ATOM 413 C STP 9 -23.382 39.482 -18.787 0.00 4.24 -ATOM 414 C STP 9 -26.574 38.464 -15.136 0.00 4.25 -ATOM 415 C STP 9 -26.317 39.538 -15.258 0.00 4.69 -ATOM 416 C STP 9 -21.438 40.010 -18.113 0.00 3.77 -ATOM 417 C STP 9 -23.383 39.643 -18.760 0.00 4.33 -ATOM 418 C STP 9 -24.676 39.159 -17.724 0.00 4.00 -ATOM 419 C STP 9 -21.333 39.971 -18.088 0.00 3.73 -ATOM 420 C STP 9 -26.548 38.392 -15.181 0.00 4.20 -ATOM 421 C STP 9 -26.259 38.607 -15.202 0.00 4.35 -ATOM 422 C STP 9 -26.245 38.617 -15.205 0.00 4.36 -ATOM 423 C STP 9 -26.243 38.613 -15.203 0.00 4.35 -ATOM 424 C STP 9 -21.273 40.116 -18.104 0.00 3.79 -ATOM 425 C STP 9 -19.963 41.073 -18.351 0.00 4.16 -ATOM 426 O STP 9 -19.231 41.267 -18.145 0.00 4.14 -ATOM 427 O STP 9 -25.893 38.180 -15.279 0.00 3.95 -ATOM 428 C STP 9 -23.004 38.801 -18.789 0.00 3.69 -ATOM 429 C STP 9 -23.683 39.240 -18.513 0.00 4.07 -ATOM 430 C STP 9 -24.069 39.080 -18.202 0.00 3.95 -ATOM 431 C STP 9 -24.935 38.476 -17.201 0.00 3.69 -ATOM 432 C STP 9 -25.028 38.270 -17.091 0.00 3.60 -ATOM 433 C STP 9 -25.065 38.324 -16.973 0.00 3.65 -ATOM 434 C STP 9 -23.415 39.178 -18.801 0.00 4.09 -ATOM 435 C STP 9 -23.458 38.846 -18.900 0.00 3.89 -ATOM 436 C STP 9 -21.285 39.866 -18.092 0.00 3.64 -ATOM 437 O STP 10 -2.587 25.152 -5.414 0.00 4.07 -ATOM 438 O STP 10 -2.397 25.303 -5.245 0.00 4.24 -ATOM 439 O STP 10 -3.640 28.614 -2.507 0.00 4.67 -ATOM 440 O STP 10 -3.658 28.476 -2.701 0.00 4.59 -ATOM 441 O STP 10 -4.250 26.127 -4.525 0.00 3.88 -ATOM 442 O STP 10 -4.651 25.988 -4.696 0.00 3.69 -ATOM 443 C STP 10 -7.974 28.645 -3.578 0.00 3.47 -ATOM 444 C STP 10 -8.323 29.165 -2.133 0.00 3.72 -ATOM 445 C STP 10 -8.184 29.292 -2.256 0.00 3.80 -ATOM 446 O STP 10 -3.239 27.522 -3.891 0.00 4.28 -ATOM 447 O STP 10 -3.907 27.128 -4.209 0.00 4.21 -ATOM 448 O STP 10 -3.806 27.560 -3.834 0.00 4.29 -ATOM 449 O STP 10 -4.893 27.627 -4.469 0.00 3.89 -ATOM 450 C STP 10 -5.139 27.800 -4.734 0.00 3.68 -ATOM 451 O STP 10 -5.273 28.169 -4.317 0.00 3.91 -ATOM 452 O STP 10 -5.823 28.619 -4.131 0.00 3.90 -ATOM 453 O STP 10 -5.652 28.682 -4.047 0.00 3.96 -ATOM 454 O STP 10 -5.432 28.334 -4.260 0.00 3.92 -ATOM 455 O STP 10 -5.341 28.225 -4.374 0.00 3.87 -ATOM 456 O STP 10 -5.339 28.167 -4.487 0.00 3.80 -ATOM 457 O STP 10 -8.241 29.256 -2.047 0.00 3.78 -ATOM 458 O STP 10 -8.100 29.396 -2.072 0.00 3.88 -ATOM 459 O STP 10 -7.723 29.276 -1.312 0.00 3.76 -ATOM 460 O STP 11 -32.773 34.115 -20.780 0.00 4.33 -ATOM 461 O STP 11 -33.387 34.403 -21.034 0.00 4.60 -ATOM 462 O STP 11 -33.575 34.037 -20.892 0.00 4.29 -ATOM 463 O STP 11 -33.742 33.608 -20.716 0.00 3.93 -ATOM 464 O STP 11 -33.171 33.527 -20.570 0.00 3.80 -ATOM 465 O STP 11 -33.969 33.116 -20.738 0.00 3.52 -ATOM 466 O STP 11 -31.494 35.309 -18.088 0.00 4.12 -ATOM 467 C STP 11 -30.455 35.834 -21.320 0.00 3.72 -ATOM 468 C STP 11 -30.112 35.935 -21.542 0.00 3.47 -ATOM 469 C STP 11 -30.022 37.478 -21.779 0.00 3.57 -ATOM 470 C STP 11 -30.957 34.720 -18.561 0.00 3.91 -ATOM 471 C STP 11 -32.268 34.472 -20.605 0.00 4.51 -ATOM 472 C STP 11 -32.139 34.382 -20.354 0.00 4.31 -ATOM 473 C STP 11 -31.946 33.287 -20.760 0.00 3.64 -ATOM 474 C STP 11 -31.931 33.248 -20.754 0.00 3.61 -ATOM 475 C STP 11 -31.931 33.261 -20.768 0.00 3.62 -ATOM 476 C STP 11 -31.670 35.174 -20.773 0.00 4.63 -ATOM 477 C STP 11 -31.769 35.040 -19.746 0.00 4.47 -ATOM 478 C STP 11 -31.657 34.971 -20.943 0.00 4.51 -ATOM 479 C STP 11 -31.661 34.968 -20.944 0.00 4.51 -ATOM 480 C STP 11 -31.653 34.961 -20.949 0.00 4.50 -ATOM 481 O STP 11 -29.766 34.779 -16.715 0.00 3.73 -ATOM 482 O STP 11 -29.606 34.509 -16.707 0.00 3.59 -ATOM 483 O STP 11 -29.480 34.265 -16.806 0.00 3.48 -ATOM 484 C STP 11 -29.857 34.390 -17.669 0.00 3.59 -ATOM 485 O STP 11 -29.690 34.487 -17.223 0.00 3.61 -ATOM 486 C STP 12 -15.442 37.911 -2.407 0.00 3.72 -ATOM 487 O STP 12 -15.006 39.456 -1.304 0.00 4.20 -ATOM 488 O STP 12 -15.006 37.961 -2.689 0.00 3.78 -ATOM 489 C STP 12 -14.514 37.594 -2.855 0.00 3.57 -ATOM 490 C STP 12 -15.590 38.873 -1.368 0.00 3.93 -ATOM 491 O STP 12 -15.460 38.965 -1.418 0.00 3.97 -ATOM 492 C STP 12 -15.566 38.698 -1.585 0.00 3.87 -ATOM 493 C STP 12 -17.500 37.979 -1.045 0.00 3.62 -ATOM 494 C STP 12 -16.719 37.506 -2.135 0.00 3.48 -ATOM 495 C STP 12 -16.037 37.786 -2.295 0.00 3.60 -ATOM 496 O STP 12 -18.894 35.204 -0.942 0.00 3.64 -ATOM 497 C STP 12 -18.513 35.235 -1.351 0.00 3.44 -ATOM 498 O STP 12 -18.622 35.273 -1.317 0.00 3.52 -ATOM 499 C STP 12 -18.151 36.484 -1.695 0.00 3.52 -ATOM 500 C STP 12 -18.210 36.452 -1.668 0.00 3.54 -ATOM 501 O STP 12 -18.908 35.181 -0.961 0.00 3.62 -ATOM 502 O STP 12 -18.721 35.095 -1.468 0.00 3.40 -ATOM 503 O STP 12 -14.969 37.796 -3.529 0.00 3.54 -ATOM 504 O STP 12 -14.710 37.625 -3.485 0.00 3.46 -ATOM 505 O STP 13 -22.285 0.217 -27.442 0.00 4.42 -ATOM 506 O STP 13 -23.297 1.032 -25.755 0.00 3.83 -ATOM 507 C STP 13 -23.243 1.324 -25.669 0.00 3.76 -ATOM 508 O STP 13 -25.309 0.428 -20.984 0.00 3.64 -ATOM 509 C STP 13 -23.617 2.000 -25.055 0.00 3.72 -ATOM 510 C STP 13 -23.732 2.401 -24.671 0.00 3.72 -ATOM 511 O STP 13 -23.725 2.627 -24.642 0.00 3.64 -ATOM 512 O STP 13 -24.177 1.988 -24.593 0.00 3.87 -ATOM 513 O STP 13 -24.219 1.996 -24.578 0.00 3.87 -ATOM 514 O STP 13 -24.649 1.498 -24.419 0.00 4.07 -ATOM 515 O STP 13 -25.515 1.414 -24.123 0.00 4.28 -ATOM 516 O STP 13 -24.519 0.563 -22.665 0.00 3.48 -ATOM 517 O STP 13 -25.310 0.428 -20.985 0.00 3.64 -ATOM 518 O STP 13 -26.236 1.174 -20.562 0.00 3.81 -ATOM 519 O STP 13 -26.162 0.678 -20.824 0.00 4.03 -ATOM 520 O STP 13 -25.312 0.428 -20.985 0.00 3.64 -ATOM 521 O STP 13 -26.628 0.575 -21.367 0.00 4.45 -ATOM 522 O STP 14 -24.689 16.794 -27.761 0.00 3.57 -ATOM 523 O STP 14 -24.711 16.745 -28.071 0.00 3.69 -ATOM 524 O STP 14 -26.158 16.819 -25.952 0.00 3.43 -ATOM 525 O STP 14 -26.165 16.850 -25.925 0.00 3.41 -ATOM 526 O STP 14 -26.034 16.920 -26.562 0.00 3.52 -ATOM 527 O STP 14 -27.340 15.573 -29.435 0.00 4.65 -ATOM 528 C STP 14 -26.415 16.489 -28.570 0.00 4.12 -ATOM 529 O STP 14 -26.269 16.636 -28.345 0.00 4.04 -ATOM 530 C STP 14 -29.254 18.349 -30.528 0.00 4.35 -ATOM 531 C STP 14 -30.103 18.989 -29.937 0.00 3.92 -ATOM 532 O STP 14 -24.355 13.445 -31.028 0.00 3.99 -ATOM 533 O STP 14 -24.398 14.737 -29.458 0.00 3.61 -ATOM 534 O STP 14 -26.992 15.466 -29.559 0.00 4.53 -ATOM 535 O STP 14 -25.549 14.672 -29.740 0.00 3.92 -ATOM 536 O STP 14 -25.753 16.306 -28.785 0.00 3.93 -ATOM 537 O STP 14 -24.470 16.514 -28.388 0.00 3.71 -ATOM 538 O STP 14 -23.705 15.947 -28.573 0.00 3.59 -ATOM 539 C STP 14 -29.017 18.642 -30.397 0.00 4.11 -ATOM 540 C STP 14 -28.955 18.888 -30.257 0.00 3.92 -ATOM 541 C STP 14 -26.650 16.930 -28.689 0.00 3.86 -ATOM 542 C STP 14 -27.584 17.560 -29.331 0.00 3.64 -ATOM 543 C STP 14 -26.432 16.944 -28.427 0.00 3.85 -ATOM 544 C STP 14 -26.486 17.068 -28.403 0.00 3.75 -ATOM 545 C STP 15 -7.805 -2.580 -9.667 0.00 3.72 -ATOM 546 C STP 15 -7.450 -0.955 -8.787 0.00 4.12 -ATOM 547 C STP 15 -6.346 3.629 -10.807 0.00 3.53 -ATOM 548 C STP 15 -5.333 -0.285 -7.550 0.00 4.47 -ATOM 549 C STP 15 -5.496 0.252 -8.739 0.00 4.67 -ATOM 550 C STP 15 -6.893 -0.737 -8.586 0.00 4.52 -ATOM 551 C STP 15 -7.714 -0.625 -7.962 0.00 3.86 -ATOM 552 O STP 15 -7.722 -0.622 -7.957 0.00 3.86 -ATOM 553 O STP 15 -7.398 -0.732 -6.857 0.00 3.55 -ATOM 554 C STP 15 -6.861 -0.941 -7.294 0.00 4.05 -ATOM 555 C STP 15 -6.920 -0.918 -7.208 0.00 3.98 -ATOM 556 C STP 15 -6.847 -0.045 -8.911 0.00 4.29 -ATOM 557 O STP 15 -7.441 0.460 -9.498 0.00 3.62 -ATOM 558 C STP 15 -6.407 3.555 -10.790 0.00 3.47 -ATOM 559 O STP 15 -7.035 0.853 -9.131 0.00 3.93 -ATOM 560 O STP 15 -7.398 1.450 -9.081 0.00 3.56 -ATOM 561 C STP 15 -6.549 2.114 -9.532 0.00 3.73 -ATOM 562 C STP 15 -6.896 1.140 -9.166 0.00 3.90 -ATOM 563 C STP 15 -7.316 1.484 -9.098 0.00 3.59 -ATOM 564 C STP 16 -16.981 37.170 -26.804 0.00 3.56 -ATOM 565 O STP 16 -16.598 37.711 -27.929 0.00 4.60 -ATOM 566 C STP 16 -17.339 36.655 -29.263 0.00 4.32 -ATOM 567 O STP 16 -17.319 36.997 -29.826 0.00 4.59 -ATOM 568 O STP 16 -18.259 35.930 -29.015 0.00 3.56 -ATOM 569 O STP 16 -16.674 37.606 -27.991 0.00 4.55 -ATOM 570 O STP 16 -16.768 37.530 -28.195 0.00 4.52 -ATOM 571 O STP 16 -16.690 37.514 -27.959 0.00 4.50 -ATOM 572 O STP 16 -17.102 36.757 -27.561 0.00 3.83 -ATOM 573 O STP 16 -17.896 35.630 -28.457 0.00 3.51 -ATOM 574 O STP 16 -17.544 36.352 -28.965 0.00 4.05 -ATOM 575 O STP 16 -17.066 36.367 -28.053 0.00 3.99 -ATOM 576 C STP 16 -17.276 36.601 -28.855 0.00 4.22 -ATOM 577 O STP 16 -17.156 36.206 -27.962 0.00 3.87 -ATOM 578 O STP 16 -17.279 36.105 -27.717 0.00 3.67 +ATOM 313 O STP 7 -7.517 33.123 -22.076 0.00 3.57 +ATOM 314 C STP 7 -6.586 35.738 -19.151 0.00 4.19 +ATOM 315 O STP 7 -10.481 32.303 -23.954 0.00 4.31 +ATOM 316 O STP 7 -7.759 33.361 -22.171 0.00 3.80 +ATOM 317 O STP 7 -7.833 33.330 -21.969 0.00 3.85 +ATOM 318 C STP 7 -7.573 34.583 -20.627 0.00 3.85 +ATOM 319 O STP 7 -8.667 32.995 -21.143 0.00 4.19 +ATOM 320 O STP 7 -8.417 33.094 -21.164 0.00 4.16 +ATOM 321 C STP 7 -8.467 33.112 -21.038 0.00 4.20 +ATOM 322 C STP 7 -11.370 32.441 -24.263 0.00 4.50 +ATOM 323 O STP 7 -12.440 32.456 -25.488 0.00 4.03 +ATOM 324 O STP 7 -12.513 32.530 -25.492 0.00 3.97 +ATOM 325 O STP 7 -12.453 32.516 -25.461 0.00 4.03 +ATOM 326 C STP 7 -9.477 32.532 -21.105 0.00 4.28 +ATOM 327 O STP 7 -10.601 32.251 -23.430 0.00 4.34 +ATOM 328 C STP 7 -11.128 32.337 -23.841 0.00 4.44 +ATOM 329 O STP 7 -9.780 32.562 -21.737 0.00 4.20 +ATOM 330 C STP 7 -9.902 32.592 -21.807 0.00 4.16 +ATOM 331 C STP 7 -11.480 32.366 -24.093 0.00 4.53 +ATOM 332 C STP 7 -11.890 32.323 -24.299 0.00 4.57 +ATOM 333 C STP 7 -11.880 32.333 -24.297 0.00 4.57 +ATOM 334 C STP 7 -6.857 33.582 -17.655 0.00 3.61 +ATOM 335 C STP 7 -6.956 33.553 -17.619 0.00 3.65 +ATOM 336 C STP 7 -6.613 36.547 -19.419 0.00 4.55 +ATOM 337 C STP 7 -6.961 35.749 -19.260 0.00 4.38 +ATOM 338 C STP 7 -6.759 35.756 -19.188 0.00 4.29 +ATOM 339 C STP 7 -6.796 35.455 -19.018 0.00 4.15 +ATOM 340 C STP 7 -6.962 33.619 -17.722 0.00 3.69 +ATOM 341 C STP 7 -9.486 36.136 -17.476 0.00 3.96 +ATOM 342 C STP 7 -9.533 36.034 -17.444 0.00 3.97 +ATOM 343 C STP 7 -11.029 33.172 -19.452 0.00 3.85 +ATOM 344 O STP 7 -10.041 36.665 -17.376 0.00 3.67 +ATOM 345 C STP 7 -9.403 32.591 -20.288 0.00 4.34 +ATOM 346 C STP 7 -8.587 33.063 -20.085 0.00 4.32 +ATOM 347 C STP 7 -9.379 35.909 -16.720 0.00 3.42 +ATOM 348 C STP 7 -9.634 35.543 -17.414 0.00 4.05 +ATOM 349 O STP 7 -9.752 35.304 -17.388 0.00 4.08 +ATOM 350 C STP 7 -9.580 35.436 -17.483 0.00 4.07 +ATOM 351 C STP 7 -6.991 33.515 -17.577 0.00 3.65 +ATOM 352 O STP 7 -12.533 32.800 -23.322 0.00 4.01 +ATOM 353 C STP 7 -12.280 33.109 -22.471 0.00 3.76 +ATOM 354 C STP 7 -12.172 33.288 -21.783 0.00 3.63 +ATOM 355 C STP 7 -12.350 33.603 -21.786 0.00 3.43 +ATOM 356 C STP 7 -12.186 33.326 -21.447 0.00 3.56 +ATOM 357 O STP 7 -12.986 32.460 -23.360 0.00 3.80 +ATOM 358 O STP 7 -9.964 34.799 -16.955 0.00 3.90 +ATOM 359 C STP 7 -9.879 34.677 -17.456 0.00 4.23 +ATOM 360 C STP 7 -10.246 34.326 -17.620 0.00 4.14 +ATOM 361 C STP 7 -10.246 34.410 -17.561 0.00 4.13 +ATOM 362 C STP 7 -9.757 34.527 -17.588 0.00 4.28 +ATOM 363 C STP 7 -7.222 33.501 -17.301 0.00 3.51 +ATOM 364 C STP 7 -9.708 34.467 -17.625 0.00 4.29 +ATOM 365 C STP 7 -8.940 34.403 -18.030 0.00 4.27 +ATOM 366 C STP 7 -7.215 33.499 -17.304 0.00 3.51 +ATOM 367 C STP 7 -8.005 34.184 -18.698 0.00 4.45 +ATOM 368 C STP 7 -8.443 33.372 -19.529 0.00 4.33 +ATOM 369 C STP 7 -9.554 32.673 -19.935 0.00 4.30 +ATOM 370 O STP 7 -9.738 32.010 -19.669 0.00 3.82 +ATOM 371 C STP 7 -7.043 33.496 -17.572 0.00 3.67 +ATOM 372 C STP 7 -6.938 33.259 -17.401 0.00 3.47 +ATOM 373 C STP 7 -10.188 32.925 -19.352 0.00 4.15 +ATOM 374 C STP 7 -10.288 32.476 -19.196 0.00 3.82 +ATOM 375 C STP 7 -10.093 34.003 -18.044 0.00 4.13 +ATOM 376 C STP 7 -9.816 34.402 -17.661 0.00 4.27 +ATOM 377 C STP 7 -10.078 34.221 -17.730 0.00 4.20 +ATOM 378 O STP 7 -7.806 33.204 -18.950 0.00 3.90 +ATOM 379 O STP 7 -7.577 32.853 -18.566 0.00 3.46 +ATOM 380 C STP 7 -7.541 33.699 -18.446 0.00 4.03 +ATOM 381 C STP 7 -7.650 33.968 -18.433 0.00 4.21 +ATOM 382 C STP 7 -7.296 33.713 -18.008 0.00 3.91 +ATOM 383 O STP 7 -13.503 32.117 -23.092 0.00 3.43 +ATOM 384 O STP 7 -12.279 33.335 -20.906 0.00 3.45 +ATOM 385 C STP 7 -11.377 33.216 -19.473 0.00 3.73 +ATOM 386 C STP 7 -11.258 33.815 -18.590 0.00 3.57 +ATOM 387 C STP 8 -9.554 21.958 -16.689 0.00 3.42 +ATOM 388 C STP 8 -10.566 21.674 -17.265 0.00 3.60 +ATOM 389 O STP 8 -8.087 18.886 -11.311 0.00 4.58 +ATOM 390 O STP 8 -9.321 20.097 -10.256 0.00 3.83 +ATOM 391 C STP 8 -7.824 15.855 -11.290 0.00 4.66 +ATOM 392 O STP 8 -8.182 16.793 -10.673 0.00 4.47 +ATOM 393 C STP 8 -8.158 16.709 -10.747 0.00 4.49 +ATOM 394 O STP 8 -6.940 20.560 -9.420 0.00 3.48 +ATOM 395 C STP 8 -8.601 18.821 -15.087 0.00 4.53 +ATOM 396 C STP 8 -8.922 19.268 -15.283 0.00 4.31 +ATOM 397 C STP 8 -10.606 21.699 -17.242 0.00 3.57 +ATOM 398 C STP 8 -10.794 20.836 -16.863 0.00 3.49 +ATOM 399 O STP 8 -6.733 19.630 -10.859 0.00 4.50 +ATOM 400 O STP 8 -6.920 20.518 -9.414 0.00 3.46 +ATOM 401 O STP 8 -7.567 18.562 -16.617 0.00 4.27 +ATOM 402 C STP 8 -9.635 21.575 -16.899 0.00 3.63 +ATOM 403 C STP 8 -9.428 20.443 -16.447 0.00 3.85 +ATOM 404 O STP 8 -10.537 21.625 -17.274 0.00 3.63 +ATOM 405 O STP 8 -10.561 21.094 -17.110 0.00 3.64 +ATOM 406 C STP 8 -7.343 21.997 -12.245 0.00 3.95 +ATOM 407 O STP 8 -7.513 22.303 -11.310 0.00 3.91 +ATOM 408 O STP 8 -6.879 21.422 -11.571 0.00 4.62 +ATOM 409 O STP 8 -7.320 21.726 -10.998 0.00 4.29 +ATOM 410 O STP 8 -7.013 21.615 -11.441 0.00 4.47 +ATOM 411 C STP 8 -8.030 19.805 -13.130 0.00 4.37 +ATOM 412 O STP 8 -8.948 20.395 -10.305 0.00 3.91 +ATOM 413 O STP 8 -8.784 23.381 -10.196 0.00 3.40 +ATOM 414 O STP 8 -8.733 19.871 -10.760 0.00 4.15 +ATOM 415 C STP 8 -9.236 20.146 -10.329 0.00 3.89 +ATOM 416 C STP 8 -9.370 20.197 -10.325 0.00 3.80 +ATOM 417 C STP 9 -23.382 39.482 -18.787 0.00 4.24 +ATOM 418 C STP 9 -26.574 38.464 -15.136 0.00 4.25 +ATOM 419 C STP 9 -26.317 39.538 -15.258 0.00 4.69 +ATOM 420 C STP 9 -21.438 40.010 -18.113 0.00 3.77 +ATOM 421 C STP 9 -23.383 39.643 -18.760 0.00 4.33 +ATOM 422 C STP 9 -24.676 39.159 -17.724 0.00 4.00 +ATOM 423 C STP 9 -21.333 39.971 -18.088 0.00 3.73 +ATOM 424 C STP 9 -26.548 38.392 -15.181 0.00 4.20 +ATOM 425 C STP 9 -26.259 38.607 -15.202 0.00 4.35 +ATOM 426 C STP 9 -26.245 38.617 -15.205 0.00 4.36 +ATOM 427 C STP 9 -26.243 38.613 -15.203 0.00 4.35 +ATOM 428 C STP 9 -21.273 40.116 -18.104 0.00 3.79 +ATOM 429 C STP 9 -19.963 41.073 -18.351 0.00 4.16 +ATOM 430 O STP 9 -19.231 41.267 -18.145 0.00 4.14 +ATOM 431 O STP 9 -25.893 38.180 -15.279 0.00 3.95 +ATOM 432 C STP 9 -23.004 38.801 -18.789 0.00 3.69 +ATOM 433 C STP 9 -23.683 39.240 -18.513 0.00 4.07 +ATOM 434 C STP 9 -24.069 39.080 -18.202 0.00 3.95 +ATOM 435 C STP 9 -24.935 38.476 -17.201 0.00 3.69 +ATOM 436 C STP 9 -25.028 38.270 -17.091 0.00 3.60 +ATOM 437 C STP 9 -25.065 38.324 -16.973 0.00 3.65 +ATOM 438 C STP 9 -23.415 39.178 -18.801 0.00 4.09 +ATOM 439 C STP 9 -23.458 38.846 -18.900 0.00 3.89 +ATOM 440 C STP 9 -21.285 39.866 -18.092 0.00 3.64 +ATOM 441 O STP 10 -2.587 25.152 -5.414 0.00 4.07 +ATOM 442 O STP 10 -2.397 25.303 -5.245 0.00 4.24 +ATOM 443 O STP 10 -3.640 28.614 -2.507 0.00 4.67 +ATOM 444 O STP 10 -3.658 28.476 -2.701 0.00 4.59 +ATOM 445 O STP 10 -4.250 26.127 -4.525 0.00 3.88 +ATOM 446 O STP 10 -4.651 25.988 -4.696 0.00 3.69 +ATOM 447 C STP 10 -7.974 28.645 -3.578 0.00 3.47 +ATOM 448 C STP 10 -8.323 29.165 -2.133 0.00 3.72 +ATOM 449 C STP 10 -8.184 29.292 -2.256 0.00 3.80 +ATOM 450 O STP 10 -3.239 27.522 -3.891 0.00 4.28 +ATOM 451 O STP 10 -3.907 27.128 -4.209 0.00 4.21 +ATOM 452 O STP 10 -3.806 27.560 -3.834 0.00 4.29 +ATOM 453 O STP 10 -4.893 27.627 -4.469 0.00 3.89 +ATOM 454 C STP 10 -5.139 27.800 -4.734 0.00 3.68 +ATOM 455 O STP 10 -5.273 28.169 -4.317 0.00 3.91 +ATOM 456 O STP 10 -5.823 28.619 -4.131 0.00 3.90 +ATOM 457 O STP 10 -5.652 28.682 -4.047 0.00 3.96 +ATOM 458 O STP 10 -5.432 28.334 -4.260 0.00 3.92 +ATOM 459 O STP 10 -5.341 28.225 -4.374 0.00 3.87 +ATOM 460 O STP 10 -5.339 28.167 -4.487 0.00 3.80 +ATOM 461 O STP 10 -8.241 29.256 -2.047 0.00 3.78 +ATOM 462 O STP 10 -8.100 29.396 -2.072 0.00 3.88 +ATOM 463 O STP 10 -7.723 29.276 -1.312 0.00 3.76 +ATOM 464 O STP 11 -32.773 34.115 -20.780 0.00 4.33 +ATOM 465 O STP 11 -33.387 34.403 -21.034 0.00 4.60 +ATOM 466 O STP 11 -33.575 34.037 -20.892 0.00 4.29 +ATOM 467 O STP 11 -33.742 33.608 -20.716 0.00 3.93 +ATOM 468 O STP 11 -33.171 33.527 -20.570 0.00 3.80 +ATOM 469 O STP 11 -33.969 33.116 -20.738 0.00 3.52 +ATOM 470 O STP 11 -31.494 35.309 -18.088 0.00 4.12 +ATOM 471 C STP 11 -30.455 35.834 -21.320 0.00 3.72 +ATOM 472 C STP 11 -30.112 35.935 -21.542 0.00 3.47 +ATOM 473 C STP 11 -30.022 37.478 -21.779 0.00 3.57 +ATOM 474 C STP 11 -30.957 34.720 -18.561 0.00 3.91 +ATOM 475 C STP 11 -32.268 34.472 -20.605 0.00 4.51 +ATOM 476 C STP 11 -32.139 34.382 -20.354 0.00 4.31 +ATOM 477 C STP 11 -31.946 33.287 -20.760 0.00 3.64 +ATOM 478 C STP 11 -31.931 33.248 -20.754 0.00 3.61 +ATOM 479 C STP 11 -31.931 33.261 -20.768 0.00 3.62 +ATOM 480 C STP 11 -31.670 35.174 -20.773 0.00 4.63 +ATOM 481 C STP 11 -31.769 35.040 -19.746 0.00 4.47 +ATOM 482 C STP 11 -31.657 34.971 -20.943 0.00 4.51 +ATOM 483 C STP 11 -31.661 34.968 -20.944 0.00 4.51 +ATOM 484 C STP 11 -31.653 34.961 -20.949 0.00 4.50 +ATOM 485 O STP 11 -29.766 34.779 -16.715 0.00 3.73 +ATOM 486 O STP 11 -29.606 34.509 -16.707 0.00 3.59 +ATOM 487 O STP 11 -29.480 34.265 -16.806 0.00 3.48 +ATOM 488 C STP 11 -29.857 34.390 -17.669 0.00 3.59 +ATOM 489 O STP 11 -29.690 34.487 -17.223 0.00 3.61 +ATOM 490 C STP 12 -15.442 37.911 -2.407 0.00 3.72 +ATOM 491 O STP 12 -15.006 39.456 -1.304 0.00 4.20 +ATOM 492 O STP 12 -15.006 37.961 -2.689 0.00 3.78 +ATOM 493 C STP 12 -14.514 37.594 -2.855 0.00 3.57 +ATOM 494 C STP 12 -15.590 38.873 -1.368 0.00 3.93 +ATOM 495 O STP 12 -15.460 38.965 -1.418 0.00 3.97 +ATOM 496 C STP 12 -15.566 38.698 -1.585 0.00 3.87 +ATOM 497 C STP 12 -17.500 37.979 -1.045 0.00 3.62 +ATOM 498 C STP 12 -16.719 37.506 -2.135 0.00 3.48 +ATOM 499 C STP 12 -16.037 37.786 -2.295 0.00 3.60 +ATOM 500 O STP 12 -18.894 35.204 -0.942 0.00 3.64 +ATOM 501 C STP 12 -18.513 35.235 -1.351 0.00 3.44 +ATOM 502 O STP 12 -18.622 35.273 -1.317 0.00 3.52 +ATOM 503 C STP 12 -18.151 36.484 -1.695 0.00 3.52 +ATOM 504 C STP 12 -18.210 36.452 -1.668 0.00 3.54 +ATOM 505 O STP 12 -18.908 35.181 -0.961 0.00 3.62 +ATOM 506 O STP 12 -18.721 35.095 -1.468 0.00 3.40 +ATOM 507 O STP 12 -14.969 37.796 -3.529 0.00 3.54 +ATOM 508 O STP 12 -14.710 37.625 -3.485 0.00 3.46 +ATOM 509 O STP 13 -22.285 0.217 -27.442 0.00 4.42 +ATOM 510 O STP 13 -23.297 1.032 -25.755 0.00 3.83 +ATOM 511 C STP 13 -23.243 1.324 -25.669 0.00 3.76 +ATOM 512 O STP 13 -25.309 0.428 -20.984 0.00 3.64 +ATOM 513 C STP 13 -23.617 2.000 -25.055 0.00 3.72 +ATOM 514 C STP 13 -23.732 2.401 -24.671 0.00 3.72 +ATOM 515 O STP 13 -23.725 2.627 -24.642 0.00 3.64 +ATOM 516 O STP 13 -24.177 1.988 -24.593 0.00 3.87 +ATOM 517 O STP 13 -24.219 1.996 -24.578 0.00 3.87 +ATOM 518 O STP 13 -24.649 1.498 -24.419 0.00 4.07 +ATOM 519 O STP 13 -25.515 1.414 -24.123 0.00 4.28 +ATOM 520 O STP 13 -24.519 0.563 -22.665 0.00 3.48 +ATOM 521 O STP 13 -25.310 0.428 -20.985 0.00 3.64 +ATOM 522 O STP 13 -26.236 1.174 -20.562 0.00 3.81 +ATOM 523 O STP 13 -26.162 0.678 -20.824 0.00 4.03 +ATOM 524 O STP 13 -25.312 0.428 -20.985 0.00 3.64 +ATOM 525 O STP 13 -26.628 0.575 -21.367 0.00 4.45 +ATOM 526 O STP 14 -24.689 16.794 -27.761 0.00 3.57 +ATOM 527 O STP 14 -24.711 16.745 -28.071 0.00 3.69 +ATOM 528 O STP 14 -26.158 16.819 -25.952 0.00 3.43 +ATOM 529 O STP 14 -26.165 16.850 -25.925 0.00 3.41 +ATOM 530 O STP 14 -26.034 16.920 -26.562 0.00 3.52 +ATOM 531 O STP 14 -27.340 15.573 -29.435 0.00 4.65 +ATOM 532 C STP 14 -26.415 16.489 -28.570 0.00 4.12 +ATOM 533 O STP 14 -26.269 16.636 -28.345 0.00 4.04 +ATOM 534 C STP 14 -29.254 18.349 -30.528 0.00 4.35 +ATOM 535 C STP 14 -30.103 18.989 -29.937 0.00 3.92 +ATOM 536 O STP 14 -24.355 13.445 -31.028 0.00 3.99 +ATOM 537 O STP 14 -24.398 14.737 -29.458 0.00 3.61 +ATOM 538 O STP 14 -26.992 15.466 -29.559 0.00 4.53 +ATOM 539 O STP 14 -25.549 14.672 -29.740 0.00 3.92 +ATOM 540 O STP 14 -25.753 16.306 -28.785 0.00 3.93 +ATOM 541 O STP 14 -24.470 16.514 -28.388 0.00 3.71 +ATOM 542 O STP 14 -23.705 15.947 -28.573 0.00 3.59 +ATOM 543 C STP 14 -29.017 18.642 -30.397 0.00 4.11 +ATOM 544 C STP 14 -28.955 18.888 -30.257 0.00 3.92 +ATOM 545 C STP 14 -26.650 16.930 -28.689 0.00 3.86 +ATOM 546 C STP 14 -27.584 17.560 -29.331 0.00 3.64 +ATOM 547 C STP 14 -26.432 16.944 -28.427 0.00 3.85 +ATOM 548 C STP 14 -26.486 17.068 -28.403 0.00 3.75 +ATOM 549 C STP 15 -7.805 -2.580 -9.667 0.00 3.72 +ATOM 550 C STP 15 -7.450 -0.955 -8.787 0.00 4.12 +ATOM 551 C STP 15 -6.346 3.629 -10.807 0.00 3.53 +ATOM 552 C STP 15 -5.333 -0.285 -7.550 0.00 4.47 +ATOM 553 C STP 15 -5.496 0.252 -8.739 0.00 4.67 +ATOM 554 C STP 15 -6.893 -0.737 -8.586 0.00 4.52 +ATOM 555 C STP 15 -7.714 -0.625 -7.962 0.00 3.86 +ATOM 556 O STP 15 -7.722 -0.622 -7.957 0.00 3.86 +ATOM 557 O STP 15 -7.398 -0.732 -6.857 0.00 3.55 +ATOM 558 C STP 15 -6.861 -0.941 -7.294 0.00 4.05 +ATOM 559 C STP 15 -6.920 -0.918 -7.208 0.00 3.98 +ATOM 560 C STP 15 -6.847 -0.045 -8.911 0.00 4.29 +ATOM 561 O STP 15 -7.441 0.460 -9.498 0.00 3.62 +ATOM 562 C STP 15 -6.407 3.555 -10.790 0.00 3.47 +ATOM 563 O STP 15 -7.035 0.853 -9.131 0.00 3.93 +ATOM 564 O STP 15 -7.398 1.450 -9.081 0.00 3.56 +ATOM 565 C STP 15 -6.549 2.114 -9.532 0.00 3.73 +ATOM 566 C STP 15 -6.896 1.140 -9.166 0.00 3.90 +ATOM 567 C STP 15 -7.316 1.484 -9.098 0.00 3.59 +ATOM 568 C STP 16 -16.981 37.170 -26.804 0.00 3.56 +ATOM 569 O STP 16 -16.598 37.711 -27.929 0.00 4.60 +ATOM 570 C STP 16 -17.339 36.655 -29.263 0.00 4.32 +ATOM 571 O STP 16 -17.319 36.997 -29.826 0.00 4.59 +ATOM 572 O STP 16 -18.259 35.930 -29.015 0.00 3.56 +ATOM 573 O STP 16 -16.674 37.606 -27.991 0.00 4.55 +ATOM 574 O STP 16 -16.768 37.530 -28.195 0.00 4.52 +ATOM 575 O STP 16 -16.690 37.514 -27.959 0.00 4.50 +ATOM 576 O STP 16 -17.102 36.757 -27.561 0.00 3.83 +ATOM 577 O STP 16 -17.896 35.630 -28.457 0.00 3.51 +ATOM 578 O STP 16 -17.544 36.352 -28.965 0.00 4.05 +ATOM 579 O STP 16 -17.066 36.367 -28.053 0.00 3.99 +ATOM 580 C STP 16 -17.276 36.601 -28.855 0.00 4.22 +ATOM 581 O STP 16 -17.156 36.206 -27.962 0.00 3.87 +ATOM 582 O STP 16 -17.279 36.105 -27.717 0.00 3.67 TER END diff --git a/tests/reference_output/6X3P_out/pockets/pocket10_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket10_atm.cif index 24568be..5be7934 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket10_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket10_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 10: 6 - Hydrophobicity Score : 27.4444 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.7778 -9 - Pocket volume (Monte Carlo) : 301.9837 +9 - Pocket volume (Monte Carlo) : 308.0612 10 -Pocket volume (convex hull) : 11.0654 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket10_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket10_atm.pdb index f6e8a1d..73b1f38 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket10_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket10_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.2358 HEADER 6 - Hydrophobicity Score : 27.4444 HEADER 7 - Polarity Score : 4 HEADER 8 - Amino Acid based volume Score : 2.7778 -HEADER 9 - Pocket volume (Monte Carlo) : 301.9837 +HEADER 9 - Pocket volume (Monte Carlo) : 308.0612 HEADER 10 - Pocket volume (convex hull) : 11.0654 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket10_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket10_vert.pqr index 1cd6b41..d7b279c 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket10_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket10_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2358 HEADER 6 - Hydrophobicity Score : 27.4444 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.7778 -HEADER 9 - Real volume (approximation) : 301.9837 +HEADER 9 - Real volume (approximation) : 308.0612 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/6X3P_out/pockets/pocket11_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket11_atm.cif index efbcbaf..523a535 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket11_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket11_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 11: 0 - Pocket Score : -0.0363 -1 - Drug Score : 0.0024 +1 - Drug Score : 0.0021 2 - Number of alpha spheres : 26 3 - Mean alpha-sphere radius : 3.9837 4 - Mean alpha-sphere Solvent Acc. : 0.6812 @@ -15,7 +15,7 @@ Information about the pocket 11: 6 - Hydrophobicity Score : 11.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.7143 -9 - Pocket volume (Monte Carlo) : 271.8812 +9 - Pocket volume (Monte Carlo) : 260.9850 10 -Pocket volume (convex hull) : 16.9759 11 - Charge Score : 0 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket11_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket11_atm.pdb index e57449d..6da1ca0 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket11_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket11_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 11: HEADER 0 - Pocket Score : -0.0363 -HEADER 1 - Drug Score : 0.0024 +HEADER 1 - Drug Score : 0.0021 HEADER 2 - Number of alpha spheres : 26 HEADER 3 - Mean alpha-sphere radius : 3.9837 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6812 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1184 HEADER 6 - Hydrophobicity Score : 11.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Amino Acid based volume Score : 3.7143 -HEADER 9 - Pocket volume (Monte Carlo) : 271.8812 +HEADER 9 - Pocket volume (Monte Carlo) : 260.9850 HEADER 10 - Pocket volume (convex hull) : 16.9759 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket11_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket11_vert.pqr index db3e627..f1f116e 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket11_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket11_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 11: HEADER 0 - Pocket Score : -0.0363 -HEADER 1 - Drug Score : 0.0024 +HEADER 1 - Drug Score : 0.0021 HEADER 2 - Number of V. Vertices : 26 HEADER 3 - Mean alpha-sphere radius : 3.9837 HEADER 4 - Mean alpha-sphere SA : 0.6812 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1184 HEADER 6 - Hydrophobicity Score : 11.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.7143 -HEADER 9 - Real volume (approximation) : 271.8812 +HEADER 9 - Real volume (approximation) : 260.9850 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/6X3P_out/pockets/pocket12_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket12_atm.cif index 820fb2a..8f9f9df 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket12_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket12_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 12: 0 - Pocket Score : -0.0385 -1 - Drug Score : 0.0013 +1 - Drug Score : 0.0012 2 - Number of alpha spheres : 19 3 - Mean alpha-sphere radius : 3.6552 4 - Mean alpha-sphere Solvent Acc. : 0.4502 @@ -15,7 +15,7 @@ Information about the pocket 12: 6 - Hydrophobicity Score : 17.6667 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 3.8333 -9 - Pocket volume (Monte Carlo) : 170.7642 +9 - Pocket volume (Monte Carlo) : 173.2768 10 -Pocket volume (convex hull) : 5.0600 11 - Charge Score : -2 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket12_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket12_atm.pdb index 7850998..b748a94 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket12_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket12_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 12: HEADER 0 - Pocket Score : -0.0385 -HEADER 1 - Drug Score : 0.0013 +HEADER 1 - Drug Score : 0.0012 HEADER 2 - Number of alpha spheres : 19 HEADER 3 - Mean alpha-sphere radius : 3.6552 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4502 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.3419 HEADER 6 - Hydrophobicity Score : 17.6667 HEADER 7 - Polarity Score : 2 HEADER 8 - Amino Acid based volume Score : 3.8333 -HEADER 9 - Pocket volume (Monte Carlo) : 170.7642 +HEADER 9 - Pocket volume (Monte Carlo) : 173.2768 HEADER 10 - Pocket volume (convex hull) : 5.0600 HEADER 11 - Charge Score : -2 HEADER 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket12_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket12_vert.pqr index 7caee08..c025366 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket12_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket12_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 12: HEADER 0 - Pocket Score : -0.0385 -HEADER 1 - Drug Score : 0.0013 +HEADER 1 - Drug Score : 0.0012 HEADER 2 - Number of V. Vertices : 19 HEADER 3 - Mean alpha-sphere radius : 3.6552 HEADER 4 - Mean alpha-sphere SA : 0.4502 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3419 HEADER 6 - Hydrophobicity Score : 17.6667 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 3.8333 -HEADER 9 - Real volume (approximation) : 170.7642 +HEADER 9 - Real volume (approximation) : 173.2768 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/6X3P_out/pockets/pocket13_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket13_atm.cif index dbbccd0..e090458 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket13_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket13_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 13: 6 - Hydrophobicity Score : 4.3333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 281.5050 +9 - Pocket volume (Monte Carlo) : 284.0857 10 -Pocket volume (convex hull) : 7.5117 11 - Charge Score : -3 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket13_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket13_atm.pdb index 9c46f4f..5764cff 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket13_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket13_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1307 HEADER 6 - Hydrophobicity Score : 4.3333 HEADER 7 - Polarity Score : 5 HEADER 8 - Amino Acid based volume Score : 4.3333 -HEADER 9 - Pocket volume (Monte Carlo) : 281.5050 +HEADER 9 - Pocket volume (Monte Carlo) : 284.0857 HEADER 10 - Pocket volume (convex hull) : 7.5117 HEADER 11 - Charge Score : -3 HEADER 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket13_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket13_vert.pqr index 3bec668..5a74b98 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket13_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket13_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1307 HEADER 6 - Hydrophobicity Score : 4.3333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 281.5050 +HEADER 9 - Real volume (approximation) : 284.0857 HEADER 10 - Charge Score : -3 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/6X3P_out/pockets/pocket14_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket14_atm.cif index 8798862..bfaa2c9 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket14_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket14_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 14: 0 - Pocket Score : -0.0741 -1 - Drug Score : 0.0004 +1 - Drug Score : 0.0003 2 - Number of alpha spheres : 23 3 - Mean alpha-sphere radius : 3.8745 4 - Mean alpha-sphere Solvent Acc. : 0.5032 @@ -15,7 +15,7 @@ Information about the pocket 14: 6 - Hydrophobicity Score : 2.6250 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 316.7634 +9 - Pocket volume (Monte Carlo) : 319.2581 10 -Pocket volume (convex hull) : 21.3999 11 - Charge Score : -2 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket14_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket14_atm.pdb index ce10c2a..e22aecb 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket14_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket14_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 14: HEADER 0 - Pocket Score : -0.0741 -HEADER 1 - Drug Score : 0.0004 +HEADER 1 - Drug Score : 0.0003 HEADER 2 - Number of alpha spheres : 23 HEADER 3 - Mean alpha-sphere radius : 3.8745 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5032 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0884 HEADER 6 - Hydrophobicity Score : 2.6250 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 4.0000 -HEADER 9 - Pocket volume (Monte Carlo) : 316.7634 +HEADER 9 - Pocket volume (Monte Carlo) : 319.2581 HEADER 10 - Pocket volume (convex hull) : 21.3999 HEADER 11 - Charge Score : -2 HEADER 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket14_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket14_vert.pqr index d9ed548..bd01a89 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket14_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket14_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 14: HEADER 0 - Pocket Score : -0.0741 -HEADER 1 - Drug Score : 0.0004 +HEADER 1 - Drug Score : 0.0003 HEADER 2 - Number of V. Vertices : 23 HEADER 3 - Mean alpha-sphere radius : 3.8745 HEADER 4 - Mean alpha-sphere SA : 0.5032 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0884 HEADER 6 - Hydrophobicity Score : 2.6250 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 316.7634 +HEADER 9 - Real volume (approximation) : 319.2581 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/6X3P_out/pockets/pocket15_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket15_atm.cif index 071ae38..e3edd8f 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket15_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket15_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 15: 0 - Pocket Score : -0.0817 -1 - Drug Score : 0.0058 +1 - Drug Score : 0.0051 2 - Number of alpha spheres : 19 3 - Mean alpha-sphere radius : 3.9169 4 - Mean alpha-sphere Solvent Acc. : 0.6723 @@ -15,7 +15,7 @@ Information about the pocket 15: 6 - Hydrophobicity Score : 20.2500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 249.3951 +9 - Pocket volume (Monte Carlo) : 246.9534 10 -Pocket volume (convex hull) : 10.2300 11 - Charge Score : 0 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket15_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket15_atm.pdb index a93fcfd..83a0f59 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket15_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket15_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 15: HEADER 0 - Pocket Score : -0.0817 -HEADER 1 - Drug Score : 0.0058 +HEADER 1 - Drug Score : 0.0051 HEADER 2 - Number of alpha spheres : 19 HEADER 3 - Mean alpha-sphere radius : 3.9169 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6723 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.3655 HEADER 6 - Hydrophobicity Score : 20.2500 HEADER 7 - Polarity Score : 3 HEADER 8 - Amino Acid based volume Score : 3.8750 -HEADER 9 - Pocket volume (Monte Carlo) : 249.3951 +HEADER 9 - Pocket volume (Monte Carlo) : 246.9534 HEADER 10 - Pocket volume (convex hull) : 10.2300 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket15_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket15_vert.pqr index 7770465..7762ffd 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket15_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket15_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 15: HEADER 0 - Pocket Score : -0.0817 -HEADER 1 - Drug Score : 0.0058 +HEADER 1 - Drug Score : 0.0051 HEADER 2 - Number of V. Vertices : 19 HEADER 3 - Mean alpha-sphere radius : 3.9169 HEADER 4 - Mean alpha-sphere SA : 0.6723 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3655 HEADER 6 - Hydrophobicity Score : 20.2500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 249.3951 +HEADER 9 - Real volume (approximation) : 246.9534 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/6X3P_out/pockets/pocket16_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket16_atm.cif index 8666a16..0c40170 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket16_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket16_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 16: 6 - Hydrophobicity Score : -17.3333 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.6667 -9 - Pocket volume (Monte Carlo) : 181.8371 +9 - Pocket volume (Monte Carlo) : 181.2884 10 -Pocket volume (convex hull) : 0.9529 11 - Charge Score : 2 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket16_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket16_atm.pdb index eb21f8d..68e277c 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket16_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket16_atm.pdb @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0484 HEADER 6 - Hydrophobicity Score : -17.3333 HEADER 7 - Polarity Score : 2 HEADER 8 - Amino Acid based volume Score : 4.6667 -HEADER 9 - Pocket volume (Monte Carlo) : 181.8371 +HEADER 9 - Pocket volume (Monte Carlo) : 181.2884 HEADER 10 - Pocket volume (convex hull) : 0.9529 HEADER 11 - Charge Score : 2 HEADER 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket16_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket16_vert.pqr index a01c134..7f5f21d 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket16_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket16_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0484 HEADER 6 - Hydrophobicity Score : -17.3333 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 181.8371 +HEADER 9 - Real volume (approximation) : 181.2884 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/6X3P_out/pockets/pocket1_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket1_atm.cif index 607a623..da96d5c 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket1_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket1_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 1: 0 - Pocket Score : 1.0472 -1 - Drug Score : 0.9121 +1 - Drug Score : 0.8807 2 - Number of alpha spheres : 146 3 - Mean alpha-sphere radius : 3.9758 4 - Mean alpha-sphere Solvent Acc. : 0.4497 @@ -15,7 +15,7 @@ Information about the pocket 1: 6 - Hydrophobicity Score : 40.3636 7 - Polarity Score : 12 8 - Amino Acid based volume Score : 4.0606 -9 - Pocket volume (Monte Carlo) : 1278.5210 +9 - Pocket volume (Monte Carlo) : 1312.8275 10 -Pocket volume (convex hull) : 721.1277 11 - Charge Score : 0 12 - Local hydrophobic density Score : 36.5915 diff --git a/tests/reference_output/6X3P_out/pockets/pocket1_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket1_atm.pdb index fbdb3a5..583e59c 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket1_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket1_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 1: HEADER 0 - Pocket Score : 1.0472 -HEADER 1 - Drug Score : 0.9121 +HEADER 1 - Drug Score : 0.8807 HEADER 2 - Number of alpha spheres : 146 HEADER 3 - Mean alpha-sphere radius : 3.9758 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4497 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1170 HEADER 6 - Hydrophobicity Score : 40.3636 HEADER 7 - Polarity Score : 12 HEADER 8 - Amino Acid based volume Score : 4.0606 -HEADER 9 - Pocket volume (Monte Carlo) : 1278.5210 +HEADER 9 - Pocket volume (Monte Carlo) : 1312.8275 HEADER 10 - Pocket volume (convex hull) : 721.1277 HEADER 11 - Charge Score : 0 HEADER 12 - Local hydrophobic density Score : 36.5915 diff --git a/tests/reference_output/6X3P_out/pockets/pocket1_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket1_vert.pqr index 94ae5fe..1d33778 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket1_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket1_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 1: HEADER 0 - Pocket Score : 1.0472 -HEADER 1 - Drug Score : 0.9121 +HEADER 1 - Drug Score : 0.8807 HEADER 2 - Number of V. Vertices : 146 HEADER 3 - Mean alpha-sphere radius : 3.9758 HEADER 4 - Mean alpha-sphere SA : 0.4497 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1170 HEADER 6 - Hydrophobicity Score : 40.3636 HEADER 7 - Polarity Score : 12 HEADER 8 - Volume Score : 4.0606 -HEADER 9 - Real volume (approximation) : 1278.5210 +HEADER 9 - Real volume (approximation) : 1312.8275 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 36.5915 HEADER 12 - Number of apolar alpha sphere : 71 diff --git a/tests/reference_output/6X3P_out/pockets/pocket2_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket2_atm.cif index a9ff909..32095f9 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket2_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket2_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 2: 0 - Pocket Score : 0.1941 -1 - Drug Score : 0.2959 +1 - Drug Score : 0.2296 2 - Number of alpha spheres : 41 3 - Mean alpha-sphere radius : 4.0368 4 - Mean alpha-sphere Solvent Acc. : 0.4915 @@ -15,7 +15,7 @@ Information about the pocket 2: 6 - Hydrophobicity Score : 63.1429 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 5.5714 -9 - Pocket volume (Monte Carlo) : 358.7294 +9 - Pocket volume (Monte Carlo) : 360.3445 10 -Pocket volume (convex hull) : 18.9920 11 - Charge Score : -1 12 - Local hydrophobic density Score : 37.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket2_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket2_atm.pdb index da99bf8..7794944 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket2_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket2_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 2: HEADER 0 - Pocket Score : 0.1941 -HEADER 1 - Drug Score : 0.2959 +HEADER 1 - Drug Score : 0.2296 HEADER 2 - Number of alpha spheres : 41 HEADER 3 - Mean alpha-sphere radius : 4.0368 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4915 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0521 HEADER 6 - Hydrophobicity Score : 63.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Amino Acid based volume Score : 5.5714 -HEADER 9 - Pocket volume (Monte Carlo) : 358.7294 +HEADER 9 - Pocket volume (Monte Carlo) : 360.3445 HEADER 10 - Pocket volume (convex hull) : 18.9920 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 37.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket2_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket2_vert.pqr index d96314a..01b7c78 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket2_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket2_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 2: HEADER 0 - Pocket Score : 0.1941 -HEADER 1 - Drug Score : 0.2959 +HEADER 1 - Drug Score : 0.2296 HEADER 2 - Number of V. Vertices : 41 HEADER 3 - Mean alpha-sphere radius : 4.0368 HEADER 4 - Mean alpha-sphere SA : 0.4915 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0521 HEADER 6 - Hydrophobicity Score : 63.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 5.5714 -HEADER 9 - Real volume (approximation) : 358.7294 +HEADER 9 - Real volume (approximation) : 360.3445 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 37.0000 HEADER 12 - Number of apolar alpha sphere : 38 diff --git a/tests/reference_output/6X3P_out/pockets/pocket3_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket3_atm.cif index a520ec3..6ac73b9 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket3_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket3_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 3: 0 - Pocket Score : 0.1400 -1 - Drug Score : 0.0264 +1 - Drug Score : 0.0223 2 - Number of alpha spheres : 40 3 - Mean alpha-sphere radius : 3.7985 4 - Mean alpha-sphere Solvent Acc. : 0.4273 @@ -15,7 +15,7 @@ Information about the pocket 3: 6 - Hydrophobicity Score : 17.7273 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.9091 -9 - Pocket volume (Monte Carlo) : 358.7813 +9 - Pocket volume (Monte Carlo) : 354.7571 10 -Pocket volume (convex hull) : 37.9341 11 - Charge Score : 2 12 - Local hydrophobic density Score : 18.6957 diff --git a/tests/reference_output/6X3P_out/pockets/pocket3_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket3_atm.pdb index d71ef73..5c63b1d 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket3_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket3_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 3: HEADER 0 - Pocket Score : 0.1400 -HEADER 1 - Drug Score : 0.0264 +HEADER 1 - Drug Score : 0.0223 HEADER 2 - Number of alpha spheres : 40 HEADER 3 - Mean alpha-sphere radius : 3.7985 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4273 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0931 HEADER 6 - Hydrophobicity Score : 17.7273 HEADER 7 - Polarity Score : 7 HEADER 8 - Amino Acid based volume Score : 4.9091 -HEADER 9 - Pocket volume (Monte Carlo) : 358.7813 +HEADER 9 - Pocket volume (Monte Carlo) : 354.7571 HEADER 10 - Pocket volume (convex hull) : 37.9341 HEADER 11 - Charge Score : 2 HEADER 12 - Local hydrophobic density Score : 18.6957 diff --git a/tests/reference_output/6X3P_out/pockets/pocket3_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket3_vert.pqr index c29dd04..983bb9c 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket3_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket3_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 3: HEADER 0 - Pocket Score : 0.1400 -HEADER 1 - Drug Score : 0.0264 +HEADER 1 - Drug Score : 0.0223 HEADER 2 - Number of V. Vertices : 40 HEADER 3 - Mean alpha-sphere radius : 3.7985 HEADER 4 - Mean alpha-sphere SA : 0.4273 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0931 HEADER 6 - Hydrophobicity Score : 17.7273 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.9091 -HEADER 9 - Real volume (approximation) : 358.7813 +HEADER 9 - Real volume (approximation) : 354.7571 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 18.6957 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/6X3P_out/pockets/pocket4_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket4_atm.cif index 28acb27..69a5ad9 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket4_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket4_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 4: 0 - Pocket Score : 0.1288 -1 - Drug Score : 0.0066 +1 - Drug Score : 0.0059 2 - Number of alpha spheres : 38 3 - Mean alpha-sphere radius : 3.7299 4 - Mean alpha-sphere Solvent Acc. : 0.4251 @@ -15,7 +15,7 @@ Information about the pocket 4: 6 - Hydrophobicity Score : 36.9000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.1000 -9 - Pocket volume (Monte Carlo) : 173.8091 +9 - Pocket volume (Monte Carlo) : 178.2838 10 -Pocket volume (convex hull) : 3.4139 11 - Charge Score : -1 12 - Local hydrophobic density Score : 12.4286 diff --git a/tests/reference_output/6X3P_out/pockets/pocket4_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket4_atm.pdb index 9e232bb..5820b5e 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket4_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket4_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 4: HEADER 0 - Pocket Score : 0.1288 -HEADER 1 - Drug Score : 0.0066 +HEADER 1 - Drug Score : 0.0059 HEADER 2 - Number of alpha spheres : 38 HEADER 3 - Mean alpha-sphere radius : 3.7299 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4251 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1405 HEADER 6 - Hydrophobicity Score : 36.9000 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 4.1000 -HEADER 9 - Pocket volume (Monte Carlo) : 173.8091 +HEADER 9 - Pocket volume (Monte Carlo) : 178.2838 HEADER 10 - Pocket volume (convex hull) : 3.4139 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 12.4286 diff --git a/tests/reference_output/6X3P_out/pockets/pocket4_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket4_vert.pqr index 553ea4d..e5549d8 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket4_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket4_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 4: HEADER 0 - Pocket Score : 0.1288 -HEADER 1 - Drug Score : 0.0066 +HEADER 1 - Drug Score : 0.0059 HEADER 2 - Number of V. Vertices : 38 HEADER 3 - Mean alpha-sphere radius : 3.7299 HEADER 4 - Mean alpha-sphere SA : 0.4251 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1405 HEADER 6 - Hydrophobicity Score : 36.9000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.1000 -HEADER 9 - Real volume (approximation) : 173.8091 +HEADER 9 - Real volume (approximation) : 178.2838 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 12.4286 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/6X3P_out/pockets/pocket5_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket5_atm.cif index 386f1b8..7e39546 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket5_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket5_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 5: 0 - Pocket Score : 0.0912 -1 - Drug Score : 0.0015 +1 - Drug Score : 0.0013 2 - Number of alpha spheres : 32 3 - Mean alpha-sphere radius : 3.6635 4 - Mean alpha-sphere Solvent Acc. : 0.4072 @@ -15,7 +15,7 @@ Information about the pocket 5: 6 - Hydrophobicity Score : 21.9231 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.1538 -9 - Pocket volume (Monte Carlo) : 159.3608 +9 - Pocket volume (Monte Carlo) : 160.3112 10 -Pocket volume (convex hull) : 8.2742 11 - Charge Score : -1 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket5_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket5_atm.pdb index 3b11447..f4cf56a 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket5_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket5_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 5: HEADER 0 - Pocket Score : 0.0912 -HEADER 1 - Drug Score : 0.0015 +HEADER 1 - Drug Score : 0.0013 HEADER 2 - Number of alpha spheres : 32 HEADER 3 - Mean alpha-sphere radius : 3.6635 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4072 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0221 HEADER 6 - Hydrophobicity Score : 21.9231 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 4.1538 -HEADER 9 - Pocket volume (Monte Carlo) : 159.3608 +HEADER 9 - Pocket volume (Monte Carlo) : 160.3112 HEADER 10 - Pocket volume (convex hull) : 8.2742 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket5_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket5_vert.pqr index dbf6bf0..f0b3029 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket5_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket5_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 5: HEADER 0 - Pocket Score : 0.0912 -HEADER 1 - Drug Score : 0.0015 +HEADER 1 - Drug Score : 0.0013 HEADER 2 - Number of V. Vertices : 32 HEADER 3 - Mean alpha-sphere radius : 3.6635 HEADER 4 - Mean alpha-sphere SA : 0.4072 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0221 HEADER 6 - Hydrophobicity Score : 21.9231 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.1538 -HEADER 9 - Real volume (approximation) : 159.3608 +HEADER 9 - Real volume (approximation) : 160.3112 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/6X3P_out/pockets/pocket6_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket6_atm.cif index 58cbe38..45be0d1 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket6_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket6_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 6: 0 - Pocket Score : 0.0825 -1 - Drug Score : 0.0069 +1 - Drug Score : 0.0063 2 - Number of alpha spheres : 15 3 - Mean alpha-sphere radius : 3.7786 4 - Mean alpha-sphere Solvent Acc. : 0.5943 @@ -15,7 +15,7 @@ Information about the pocket 6: 6 - Hydrophobicity Score : 1.2857 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 361.9700 +9 - Pocket volume (Monte Carlo) : 353.0156 10 -Pocket volume (convex hull) : 21.0077 11 - Charge Score : -1 12 - Local hydrophobic density Score : 9.8182 diff --git a/tests/reference_output/6X3P_out/pockets/pocket6_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket6_atm.pdb index af77e49..27904a9 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket6_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket6_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 6: HEADER 0 - Pocket Score : 0.0825 -HEADER 1 - Drug Score : 0.0069 +HEADER 1 - Drug Score : 0.0063 HEADER 2 - Number of alpha spheres : 15 HEADER 3 - Mean alpha-sphere radius : 3.7786 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5943 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.1660 HEADER 6 - Hydrophobicity Score : 1.2857 HEADER 7 - Polarity Score : 6 HEADER 8 - Amino Acid based volume Score : 3.8571 -HEADER 9 - Pocket volume (Monte Carlo) : 361.9700 +HEADER 9 - Pocket volume (Monte Carlo) : 353.0156 HEADER 10 - Pocket volume (convex hull) : 21.0077 HEADER 11 - Charge Score : -1 HEADER 12 - Local hydrophobic density Score : 9.8182 diff --git a/tests/reference_output/6X3P_out/pockets/pocket6_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket6_vert.pqr index 3f4012b..58466b2 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket6_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket6_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 6: HEADER 0 - Pocket Score : 0.0825 -HEADER 1 - Drug Score : 0.0069 +HEADER 1 - Drug Score : 0.0063 HEADER 2 - Number of V. Vertices : 15 HEADER 3 - Mean alpha-sphere radius : 3.7786 HEADER 4 - Mean alpha-sphere SA : 0.5943 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1660 HEADER 6 - Hydrophobicity Score : 1.2857 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 361.9700 +HEADER 9 - Real volume (approximation) : 353.0156 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 9.8182 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/6X3P_out/pockets/pocket7_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket7_atm.cif index affdb12..858b47e 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket7_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket7_atm.cif @@ -6,21 +6,21 @@ This is a mmcif format file writen by the programm fpocket. It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 7: -0 - Pocket Score : 0.0028 -1 - Drug Score : 0.0015 -2 - Number of alpha spheres : 30 -3 - Mean alpha-sphere radius : 4.0066 -4 - Mean alpha-sphere Solvent Acc. : 0.5665 -5 - Mean B-factor of pocket residues : 0.1118 -6 - Hydrophobicity Score : 19.0667 -7 - Polarity Score : 9 -8 - Amino Acid based volume Score : 5.1333 -9 - Pocket volume (Monte Carlo) : 502.5031 -10 -Pocket volume (convex hull) : 66.4378 -11 - Charge Score : 3 -12 - Local hydrophobic density Score : 12.1429 -13 - Number of apolar alpha sphere : 14 -14 - Proportion of apolar alpha sphere : 0.4667 +0 - Pocket Score : 0.0073 +1 - Drug Score : 0.7150 +2 - Number of alpha spheres : 74 +3 - Mean alpha-sphere radius : 4.0027 +4 - Mean alpha-sphere Solvent Acc. : 0.4889 +5 - Mean B-factor of pocket residues : 0.1143 +6 - Hydrophobicity Score : 22.6154 +7 - Polarity Score : 10 +8 - Amino Acid based volume Score : 5.7692 +9 - Pocket volume (Monte Carlo) : 504.9899 +10 -Pocket volume (convex hull) : 72.5321 +11 - Charge Score : 5 +12 - Local hydrophobic density Score : 50.9057 +13 - Number of apolar alpha sphere : 53 +14 - Proportion of apolar alpha sphere : 0.7162 # loop_ _atom_site.group_PDB @@ -39,34 +39,43 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 1657 C CA . MET A . 208 ? -9.248 24.700 -18.712 0.00 0 A -ATOM 1669 C CE . MET A . 208 ? -6.262 22.586 -16.002 0.00 0 A -ATOM 1665 C CG . MET A . 208 ? -7.680 24.820 -16.724 0.00 0 A -ATOM 1394 C CH2 . TRP A . 175 ? -11.393 22.502 -13.856 0.00 0 A -ATOM 1677 C CD . PRO A . 209 ? -11.337 25.116 -16.524 0.00 0 A -ATOM 1606 O OE1 . GLU A . 201 ? -14.159 21.507 -17.496 0.00 0 A -ATOM 1091 C CZ . ARG A . 137 ? -12.655 18.869 -11.687 0.00 0 A -ATOM 1092 N NH1 . ARG A . 137 ? -12.380 19.633 -12.732 -2.19 0 A -ATOM 1339 O O . LYS A . 170 ? -8.397 18.895 -6.738 -6.43 0 A -ATOM 1090 N NE . ARG A . 137 ? -12.452 17.555 -11.740 -3.28 0 A -ATOM 1357 C CA . PRO A . 172 ? -11.232 22.276 -7.751 0.00 0 A -ATOM 1093 N NH2 . ARG A . 137 ? -13.081 19.435 -10.567 -1.09 0 A -ATOM 1342 C CD . LYS A . 170 ? -4.458 16.786 -8.208 0.00 0 A -ATOM 1089 C CD . ARG A . 137 ? -12.062 16.828 -12.957 0.00 0 A -ATOM 1299 O OH . TYR A . 163 ? -6.138 13.323 -7.763 -0.95 0 A -ATOM 1297 C CE2 . TYR A . 163 ? -7.970 14.534 -6.826 0.00 0 A -ATOM 1333 O O . SER A . 169 ? -4.138 20.837 -7.381 0.00 0 A -ATOM 1338 C C . LYS A . 170 ? -7.430 19.429 -6.169 0.00 0 A -ATOM 1348 O O . PHE A . 171 ? -8.589 22.370 -6.951 -1.48 0 A -ATOM 730 C CD2 . LEU A . 95 ? -11.287 17.850 -18.599 0.00 0 A -ATOM 1392 C CZ2 . TRP A . 175 ? -12.647 22.522 -14.434 0.00 0 A -ATOM 1337 C CA . LYS A . 170 ? -6.019 18.949 -6.464 0.00 0 A -ATOM 769 N NH2 . ARG A . 99 ? -8.845 20.416 -20.251 -4.37 0 A -ATOM 768 N NH1 . ARG A . 99 ? -8.194 18.291 -20.837 0.00 0 A -ATOM 1377 N NE . ARG A . 174 ? -6.914 25.897 -12.731 0.00 0 A -ATOM 1393 C CZ3 . TRP A . 175 ? -11.224 22.717 -12.475 0.00 0 A -ATOM 1376 C CD . ARG A . 174 ? -8.358 25.753 -12.947 0.00 0 A -ATOM 1734 O OD1 . ASN A . 215 ? -6.364 25.754 -9.874 -3.21 0 A -ATOM 1735 N ND2 . ASN A . 215 ? -5.010 24.434 -8.604 0.00 0 A -ATOM 1363 N N . VAL A . 173 ? -10.296 24.500 -7.358 0.00 0 A +ATOM 1704 C CG . ARG A . 212 ? -4.337 32.500 -20.579 0.00 0 A +ATOM 1706 N NE . ARG A . 212 ? -4.065 32.950 -22.968 -4.37 0 A +ATOM 1698 O OE2 . GLU A . 211 ? -7.019 29.811 -23.311 -6.17 0 A +ATOM 1705 C CD . ARG A . 212 ? -4.002 33.551 -21.625 0.00 0 A +ATOM 1703 C CB . ARG A . 212 ? -3.711 32.686 -19.193 0.00 0 A +ATOM 1718 C CE1 . PHE A . 213 ? -5.164 35.633 -15.208 0.00 0 A +ATOM 1652 C CD . LYS A . 207 ? -10.258 28.004 -24.230 0.00 0 A +ATOM 1852 O OH . TYR A . 229 ? -9.645 36.477 -23.259 0.00 0 A +ATOM 1653 C CE . LYS A . 207 ? -10.063 28.374 -25.685 0.00 0 A +ATOM 1850 C CE2 . TYR A . 229 ? -10.803 36.600 -21.181 0.00 0 A +ATOM 1695 C CG . GLU A . 211 ? -6.638 29.331 -21.030 0.00 0 A +ATOM 1851 C CZ . TYR A . 229 ? -10.826 36.573 -22.559 0.00 0 A +ATOM 1849 C CE1 . TYR A . 229 ? -12.014 36.778 -23.239 0.00 0 A +ATOM 1871 N N . HIS A . 232 ? -16.003 32.102 -27.345 -2.19 0 A +ATOM 1865 C CA . PRO A . 231 ? -16.388 31.846 -24.931 0.00 0 A +ATOM 1880 N NE2 . HIS A . 232 ? -12.509 34.480 -28.976 0.00 0 A +ATOM 1878 C CD2 . HIS A . 232 ? -13.845 34.152 -28.867 0.00 0 A +ATOM 1856 O O . ARG A . 230 ? -15.890 34.484 -24.734 -1.07 0 A +ATOM 1596 C CZ2 . TRP A . 200 ? -12.837 29.949 -20.515 0.00 0 A +ATOM 1699 N N . ARG A . 212 ? -4.907 30.647 -18.461 -1.09 0 A +ATOM 1716 C CD1 . PHE A . 213 ? -4.673 34.354 -14.881 0.00 0 A +ATOM 1720 C CZ . PHE A . 213 ? -6.473 35.960 -14.913 0.00 0 A +ATOM 1848 C CD2 . TYR A . 229 ? -11.990 36.751 -20.481 0.00 0 A +ATOM 1786 C CE1 . HIS A . 221 ? -9.822 37.778 -13.888 0.00 0 A +ATOM 1787 N NE2 . HIS A . 221 ? -10.865 36.931 -13.812 0.00 0 A +ATOM 1840 C CD2 . LEU A . 228 ? -12.899 31.301 -16.661 0.00 0 A +ATOM 1825 O O . ARG A . 227 ? -13.192 36.452 -15.512 -0.81 0 A +ATOM 1690 N N . GLU A . 211 ? -7.426 29.427 -18.073 -2.19 0 A +ATOM 1719 C CE2 . PHE A . 213 ? -7.239 35.096 -14.176 0.00 0 A +ATOM 1715 C CG . PHE A . 213 ? -5.485 33.422 -14.250 0.00 0 A +ATOM 1844 O O . TYR A . 229 ? -15.695 33.819 -21.072 -1.07 0 A +ATOM 1684 C CD1 . TYR A . 210 ? -10.572 32.269 -14.046 0.00 0 A +ATOM 1834 C CA . LEU A . 228 ? -14.280 34.150 -16.722 0.00 0 A +ATOM 1679 C CA . TYR A . 210 ? -8.747 30.502 -16.306 0.00 0 A +ATOM 1717 C CD2 . PHE A . 213 ? -6.742 33.828 -13.841 0.00 0 A +ATOM 1678 N N . TYR A . 210 ? -9.849 29.608 -16.705 -1.09 0 A +ATOM 1680 C C . TYR A . 210 ? -7.439 29.873 -16.804 0.00 0 A +ATOM 1593 N NE1 . TRP A . 200 ? -15.030 31.108 -20.188 -1.09 0 A +ATOM 1841 N N . TYR A . 229 ? -14.573 35.072 -18.995 0.00 0 A # diff --git a/tests/reference_output/6X3P_out/pockets/pocket7_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket7_atm.pdb index bff67bb..8d9121e 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket7_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket7_atm.pdb @@ -3,50 +3,59 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 7: -HEADER 0 - Pocket Score : 0.0028 -HEADER 1 - Drug Score : 0.0015 -HEADER 2 - Number of alpha spheres : 30 -HEADER 3 - Mean alpha-sphere radius : 4.0066 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5665 -HEADER 5 - Mean B-factor of pocket residues : 0.1118 -HEADER 6 - Hydrophobicity Score : 19.0667 -HEADER 7 - Polarity Score : 9 -HEADER 8 - Amino Acid based volume Score : 5.1333 -HEADER 9 - Pocket volume (Monte Carlo) : 502.5031 -HEADER 10 - Pocket volume (convex hull) : 66.4378 -HEADER 11 - Charge Score : 3 -HEADER 12 - Local hydrophobic density Score : 12.1429 -HEADER 13 - Number of apolar alpha sphere : 14 -HEADER 14 - Proportion of apolar alpha sphere : 0.4667 -ATOM 1657 CAAMET A 208 -9.248 24.700 -18.712 0.00 0.00 C 0 -ATOM 1669 CEAMET A 208 -6.262 22.586 -16.002 0.00 0.00 C 0 -ATOM 1665 CGAMET A 208 -7.680 24.820 -16.724 0.00 0.00 C 0 -ATOM 1394 CH2 TRP A 175 -11.393 22.502 -13.856 0.00 0.00 C 0 -ATOM 1677 CD PRO A 209 -11.337 25.116 -16.524 0.00 0.00 C 0 -ATOM 1606 OE1 GLU A 201 -14.159 21.507 -17.496 0.00 0.00 O 0 -ATOM 1091 CZ ARG A 137 -12.655 18.869 -11.687 0.00 0.00 C 0 -ATOM 1092 NH1 ARG A 137 -12.380 19.633 -12.732 0.56 2.19 N 0 -ATOM 1339 O LYS A 170 -8.397 18.895 -6.738 0.57 6.43 O 0 -ATOM 1090 NE ARG A 137 -12.452 17.555 -11.740 0.39 3.28 N 0 -ATOM 1357 CA PRO A 172 -11.232 22.276 -7.751 0.00 0.00 C 0 -ATOM 1093 NH2 ARG A 137 -13.081 19.435 -10.567 0.46 1.09 N 0 -ATOM 1342 CD LYS A 170 -4.458 16.786 -8.208 0.00 0.00 C 0 -ATOM 1089 CD ARG A 137 -12.062 16.828 -12.957 0.00 0.00 C 0 -ATOM 1299 OH TYR A 163 -6.138 13.323 -7.763 0.24 9.64 O 0 -ATOM 1297 CE2 TYR A 163 -7.970 14.534 -6.826 0.00 0.00 C 0 -ATOM 1333 O SER A 169 -4.138 20.837 -7.381 0.00 0.00 O 0 -ATOM 1338 C LYS A 170 -7.430 19.429 -6.169 0.00 0.00 C 0 -ATOM 1348 O PHE A 171 -8.589 22.370 -6.951 0.55 3.21 O 0 -ATOM 730 CD2 LEU A 95 -11.287 17.850 -18.599 0.00 0.00 C 0 -ATOM 1392 CZ2 TRP A 175 -12.647 22.522 -14.434 0.00 0.00 C 0 -ATOM 1337 CA LYS A 170 -6.019 18.949 -6.464 0.00 0.00 C 0 -ATOM 769 NH2 ARG A 99 -8.845 20.416 -20.251 0.41 4.37 N 0 -ATOM 768 NH1 ARG A 99 -8.194 18.291 -20.837 0.00 0.00 N 0 -ATOM 1377 NE ARG A 174 -6.914 25.897 -12.731 0.00 0.00 N 0 -ATOM 1393 CZ3 TRP A 175 -11.224 22.717 -12.475 0.00 0.00 C 0 -ATOM 1376 CD ARG A 174 -8.358 25.753 -12.947 0.00 0.00 C 0 -ATOM 1734 OD1 ASN A 215 -6.364 25.754 -9.874 0.64 3.21 O 0 -ATOM 1735 ND2 ASN A 215 -5.010 24.434 -8.604 0.00 0.00 N 0 -ATOM 1363 N VAL A 173 -10.296 24.500 -7.358 0.00 0.00 N 0 +HEADER 0 - Pocket Score : 0.0073 +HEADER 1 - Drug Score : 0.7150 +HEADER 2 - Number of alpha spheres : 74 +HEADER 3 - Mean alpha-sphere radius : 4.0027 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4889 +HEADER 5 - Mean B-factor of pocket residues : 0.1143 +HEADER 6 - Hydrophobicity Score : 22.6154 +HEADER 7 - Polarity Score : 10 +HEADER 8 - Amino Acid based volume Score : 5.7692 +HEADER 9 - Pocket volume (Monte Carlo) : 504.9899 +HEADER 10 - Pocket volume (convex hull) : 72.5321 +HEADER 11 - Charge Score : 5 +HEADER 12 - Local hydrophobic density Score : 50.9057 +HEADER 13 - Number of apolar alpha sphere : 53 +HEADER 14 - Proportion of apolar alpha sphere : 0.7162 +ATOM 1704 CG ARG A 212 -4.337 32.500 -20.579 0.00 0.00 C 0 +ATOM 1706 NE ARG A 212 -4.065 32.950 -22.968 0.74 4.37 N 0 +ATOM 1698 OE2 GLU A 211 -7.019 29.811 -23.311 0.52 9.64 O 0 +ATOM 1705 CD ARG A 212 -4.002 33.551 -21.625 0.00 0.00 C 0 +ATOM 1703 CB ARG A 212 -3.711 32.686 -19.193 0.00 0.00 C 0 +ATOM 1718 CE1 PHE A 213 -5.164 35.633 -15.208 0.00 0.00 C 0 +ATOM 1652 CD LYS A 207 -10.258 28.004 -24.230 0.00 0.00 C 0 +ATOM 1852 OH TYR A 229 -9.645 36.477 -23.259 0.00 0.00 O 0 +ATOM 1653 CE LYS A 207 -10.063 28.374 -25.685 0.00 0.00 C 0 +ATOM 1850 CE2 TYR A 229 -10.803 36.600 -21.181 0.00 0.00 C 0 +ATOM 1695 CG GLU A 211 -6.638 29.331 -21.030 0.00 0.00 C 0 +ATOM 1851 CZ TYR A 229 -10.826 36.573 -22.559 0.00 0.00 C 0 +ATOM 1849 CE1 TYR A 229 -12.014 36.778 -23.239 0.00 0.00 C 0 +ATOM 1871 N HIS A 232 -16.003 32.102 -27.345 0.23 2.19 N 0 +ATOM 1865 CA PRO A 231 -16.388 31.846 -24.931 0.00 0.00 C 0 +ATOM 1880 NE2 HIS A 232 -12.509 34.480 -28.976 0.00 0.00 N 0 +ATOM 1878 CD2 HIS A 232 -13.845 34.152 -28.867 0.00 0.00 C 0 +ATOM 1856 O ARG A 230 -15.890 34.484 -24.734 0.65 1.07 O 0 +ATOM 1596 CZ2 TRP A 200 -12.837 29.949 -20.515 0.00 0.00 C 0 +ATOM 1699 N ARG A 212 -4.907 30.647 -18.461 0.59 1.09 N 0 +ATOM 1716 CD1 PHE A 213 -4.673 34.354 -14.881 0.00 0.00 C 0 +ATOM 1720 CZ PHE A 213 -6.473 35.960 -14.913 0.00 0.00 C 0 +ATOM 1848 CD2 TYR A 229 -11.990 36.751 -20.481 0.00 0.00 C 0 +ATOM 1786 CE1 HIS A 221 -9.822 37.778 -13.888 0.00 0.00 C 0 +ATOM 1787 NE2 HIS A 221 -10.865 36.931 -13.812 0.00 0.00 N 0 +ATOM 1840 CD2 LEU A 228 -12.899 31.301 -16.661 0.00 0.00 C 0 +ATOM 1825 O ARG A 227 -13.192 36.452 -15.512 0.59 4.29 O 0 +ATOM 1690 N GLU A 211 -7.426 29.427 -18.073 0.51 2.19 N 0 +ATOM 1719 CE2 PHE A 213 -7.239 35.096 -14.176 0.00 0.00 C 0 +ATOM 1715 CG PHE A 213 -5.485 33.422 -14.250 0.00 0.00 C 0 +ATOM 1844 O TYR A 229 -15.695 33.819 -21.072 0.44 1.07 O 0 +ATOM 1684 CD1 TYR A 210 -10.572 32.269 -14.046 0.00 0.00 C 0 +ATOM 1834 CA LEU A 228 -14.280 34.150 -16.722 0.00 0.00 C 0 +ATOM 1679 CA TYR A 210 -8.747 30.502 -16.306 0.00 0.00 C 0 +ATOM 1717 CD2 PHE A 213 -6.742 33.828 -13.841 0.00 0.00 C 0 +ATOM 1678 N TYR A 210 -9.849 29.608 -16.705 0.48 1.09 N 0 +ATOM 1680 C TYR A 210 -7.439 29.873 -16.804 0.00 0.00 C 0 +ATOM 1593 NE1 TRP A 200 -15.030 31.108 -20.188 0.41 1.09 N 0 +ATOM 1841 N TYR A 229 -14.573 35.072 -18.995 0.00 0.00 N 0 TER END diff --git a/tests/reference_output/6X3P_out/pockets/pocket7_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket7_vert.pqr index fc55ad4..d1895f0 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket7_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket7_vert.pqr @@ -4,49 +4,93 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 7: -HEADER 0 - Pocket Score : 0.0028 -HEADER 1 - Drug Score : 0.0015 -HEADER 2 - Number of V. Vertices : 30 -HEADER 3 - Mean alpha-sphere radius : 4.0066 -HEADER 4 - Mean alpha-sphere SA : 0.5665 -HEADER 5 - Mean B-factor : 0.1118 -HEADER 6 - Hydrophobicity Score : 19.0667 -HEADER 7 - Polarity Score : 9 -HEADER 8 - Volume Score : 5.1333 -HEADER 9 - Real volume (approximation) : 502.5031 -HEADER 10 - Charge Score : 3 -HEADER 11 - Local hydrophobic density Score : 12.1429 -HEADER 12 - Number of apolar alpha sphere : 14 -HEADER 13 - Proportion of apolar alpha sphere : 0.4667 -ATOM 1 C STP 7 -9.554 21.958 -16.689 0.00 3.42 -ATOM 2 C STP 7 -10.566 21.674 -17.265 0.00 3.60 -ATOM 3 O STP 7 -8.087 18.886 -11.311 0.00 4.58 -ATOM 4 O STP 7 -9.321 20.097 -10.256 0.00 3.83 -ATOM 5 C STP 7 -7.824 15.855 -11.290 0.00 4.66 -ATOM 6 O STP 7 -8.182 16.793 -10.673 0.00 4.47 -ATOM 7 C STP 7 -8.158 16.709 -10.747 0.00 4.49 -ATOM 8 O STP 7 -6.940 20.560 -9.420 0.00 3.48 -ATOM 9 C STP 7 -8.601 18.821 -15.087 0.00 4.53 -ATOM 10 C STP 7 -8.922 19.268 -15.283 0.00 4.31 -ATOM 11 C STP 7 -10.606 21.699 -17.242 0.00 3.57 -ATOM 12 C STP 7 -10.794 20.836 -16.863 0.00 3.49 -ATOM 13 O STP 7 -6.733 19.630 -10.859 0.00 4.50 -ATOM 14 O STP 7 -6.920 20.518 -9.414 0.00 3.46 -ATOM 15 O STP 7 -7.567 18.562 -16.617 0.00 4.27 -ATOM 16 C STP 7 -9.635 21.575 -16.899 0.00 3.63 -ATOM 17 C STP 7 -9.428 20.443 -16.447 0.00 3.85 -ATOM 18 O STP 7 -10.537 21.625 -17.274 0.00 3.63 -ATOM 19 O STP 7 -10.561 21.094 -17.110 0.00 3.64 -ATOM 20 C STP 7 -7.343 21.997 -12.245 0.00 3.95 -ATOM 21 O STP 7 -7.513 22.303 -11.310 0.00 3.91 -ATOM 22 O STP 7 -6.879 21.422 -11.571 0.00 4.62 -ATOM 23 O STP 7 -7.320 21.726 -10.998 0.00 4.29 -ATOM 24 O STP 7 -7.013 21.615 -11.441 0.00 4.47 -ATOM 25 C STP 7 -8.030 19.805 -13.130 0.00 4.37 -ATOM 26 O STP 7 -8.948 20.395 -10.305 0.00 3.91 -ATOM 27 O STP 7 -8.784 23.381 -10.196 0.00 3.40 -ATOM 28 O STP 7 -8.733 19.871 -10.760 0.00 4.15 -ATOM 29 C STP 7 -9.236 20.146 -10.329 0.00 3.89 -ATOM 30 C STP 7 -9.370 20.197 -10.325 0.00 3.80 +HEADER 0 - Pocket Score : 0.0073 +HEADER 1 - Drug Score : 0.7150 +HEADER 2 - Number of V. Vertices : 74 +HEADER 3 - Mean alpha-sphere radius : 4.0027 +HEADER 4 - Mean alpha-sphere SA : 0.4889 +HEADER 5 - Mean B-factor : 0.1143 +HEADER 6 - Hydrophobicity Score : 22.6154 +HEADER 7 - Polarity Score : 10 +HEADER 8 - Volume Score : 5.7692 +HEADER 9 - Real volume (approximation) : 504.9899 +HEADER 10 - Charge Score : 5 +HEADER 11 - Local hydrophobic density Score : 50.9057 +HEADER 12 - Number of apolar alpha sphere : 53 +HEADER 13 - Proportion of apolar alpha sphere : 0.7162 +ATOM 1 O STP 7 -7.517 33.123 -22.076 0.00 3.57 +ATOM 2 C STP 7 -6.586 35.738 -19.151 0.00 4.19 +ATOM 3 O STP 7 -10.481 32.303 -23.954 0.00 4.31 +ATOM 4 O STP 7 -7.759 33.361 -22.171 0.00 3.80 +ATOM 5 O STP 7 -7.833 33.330 -21.969 0.00 3.85 +ATOM 6 C STP 7 -7.573 34.583 -20.627 0.00 3.85 +ATOM 7 O STP 7 -8.667 32.995 -21.143 0.00 4.19 +ATOM 8 O STP 7 -8.417 33.094 -21.164 0.00 4.16 +ATOM 9 C STP 7 -8.467 33.112 -21.038 0.00 4.20 +ATOM 10 C STP 7 -11.370 32.441 -24.263 0.00 4.50 +ATOM 11 O STP 7 -12.440 32.456 -25.488 0.00 4.03 +ATOM 12 O STP 7 -12.513 32.530 -25.492 0.00 3.97 +ATOM 13 O STP 7 -12.453 32.516 -25.461 0.00 4.03 +ATOM 14 C STP 7 -9.477 32.532 -21.105 0.00 4.28 +ATOM 15 O STP 7 -10.601 32.251 -23.430 0.00 4.34 +ATOM 16 C STP 7 -11.128 32.337 -23.841 0.00 4.44 +ATOM 17 O STP 7 -9.780 32.562 -21.737 0.00 4.20 +ATOM 18 C STP 7 -9.902 32.592 -21.807 0.00 4.16 +ATOM 19 C STP 7 -11.480 32.366 -24.093 0.00 4.53 +ATOM 20 C STP 7 -11.890 32.323 -24.299 0.00 4.57 +ATOM 21 C STP 7 -11.880 32.333 -24.297 0.00 4.57 +ATOM 22 C STP 7 -6.857 33.582 -17.655 0.00 3.61 +ATOM 23 C STP 7 -6.956 33.553 -17.619 0.00 3.65 +ATOM 24 C STP 7 -6.613 36.547 -19.419 0.00 4.55 +ATOM 25 C STP 7 -6.961 35.749 -19.260 0.00 4.38 +ATOM 26 C STP 7 -6.759 35.756 -19.188 0.00 4.29 +ATOM 27 C STP 7 -6.796 35.455 -19.018 0.00 4.15 +ATOM 28 C STP 7 -6.962 33.619 -17.722 0.00 3.69 +ATOM 29 C STP 7 -9.486 36.136 -17.476 0.00 3.96 +ATOM 30 C STP 7 -9.533 36.034 -17.444 0.00 3.97 +ATOM 31 C STP 7 -11.029 33.172 -19.452 0.00 3.85 +ATOM 32 O STP 7 -10.041 36.665 -17.376 0.00 3.67 +ATOM 33 C STP 7 -9.403 32.591 -20.288 0.00 4.34 +ATOM 34 C STP 7 -8.587 33.063 -20.085 0.00 4.32 +ATOM 35 C STP 7 -9.379 35.909 -16.720 0.00 3.42 +ATOM 36 C STP 7 -9.634 35.543 -17.414 0.00 4.05 +ATOM 37 O STP 7 -9.752 35.304 -17.388 0.00 4.08 +ATOM 38 C STP 7 -9.580 35.436 -17.483 0.00 4.07 +ATOM 39 C STP 7 -6.991 33.515 -17.577 0.00 3.65 +ATOM 40 O STP 7 -12.533 32.800 -23.322 0.00 4.01 +ATOM 41 C STP 7 -12.280 33.109 -22.471 0.00 3.76 +ATOM 42 C STP 7 -12.172 33.288 -21.783 0.00 3.63 +ATOM 43 C STP 7 -12.350 33.603 -21.786 0.00 3.43 +ATOM 44 C STP 7 -12.186 33.326 -21.447 0.00 3.56 +ATOM 45 O STP 7 -12.986 32.460 -23.360 0.00 3.80 +ATOM 46 O STP 7 -9.964 34.799 -16.955 0.00 3.90 +ATOM 47 C STP 7 -9.879 34.677 -17.456 0.00 4.23 +ATOM 48 C STP 7 -10.246 34.326 -17.620 0.00 4.14 +ATOM 49 C STP 7 -10.246 34.410 -17.561 0.00 4.13 +ATOM 50 C STP 7 -9.757 34.527 -17.588 0.00 4.28 +ATOM 51 C STP 7 -7.222 33.501 -17.301 0.00 3.51 +ATOM 52 C STP 7 -9.708 34.467 -17.625 0.00 4.29 +ATOM 53 C STP 7 -8.940 34.403 -18.030 0.00 4.27 +ATOM 54 C STP 7 -7.215 33.499 -17.304 0.00 3.51 +ATOM 55 C STP 7 -8.005 34.184 -18.698 0.00 4.45 +ATOM 56 C STP 7 -8.443 33.372 -19.529 0.00 4.33 +ATOM 57 C STP 7 -9.554 32.673 -19.935 0.00 4.30 +ATOM 58 O STP 7 -9.738 32.010 -19.669 0.00 3.82 +ATOM 59 C STP 7 -7.043 33.496 -17.572 0.00 3.67 +ATOM 60 C STP 7 -6.938 33.259 -17.401 0.00 3.47 +ATOM 61 C STP 7 -10.188 32.925 -19.352 0.00 4.15 +ATOM 62 C STP 7 -10.288 32.476 -19.196 0.00 3.82 +ATOM 63 C STP 7 -10.093 34.003 -18.044 0.00 4.13 +ATOM 64 C STP 7 -9.816 34.402 -17.661 0.00 4.27 +ATOM 65 C STP 7 -10.078 34.221 -17.730 0.00 4.20 +ATOM 66 O STP 7 -7.806 33.204 -18.950 0.00 3.90 +ATOM 67 O STP 7 -7.577 32.853 -18.566 0.00 3.46 +ATOM 68 C STP 7 -7.541 33.699 -18.446 0.00 4.03 +ATOM 69 C STP 7 -7.650 33.968 -18.433 0.00 4.21 +ATOM 70 C STP 7 -7.296 33.713 -18.008 0.00 3.91 +ATOM 71 O STP 7 -13.503 32.117 -23.092 0.00 3.43 +ATOM 72 O STP 7 -12.279 33.335 -20.906 0.00 3.45 +ATOM 73 C STP 7 -11.377 33.216 -19.473 0.00 3.73 +ATOM 74 C STP 7 -11.258 33.815 -18.590 0.00 3.57 TER END diff --git a/tests/reference_output/6X3P_out/pockets/pocket8_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket8_atm.cif index 71121f9..1789082 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket8_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket8_atm.cif @@ -6,21 +6,21 @@ This is a mmcif format file writen by the programm fpocket. It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 8: -0 - Pocket Score : -0.0158 -1 - Drug Score : 0.7150 -2 - Number of alpha spheres : 70 -3 - Mean alpha-sphere radius : 3.9719 -4 - Mean alpha-sphere Solvent Acc. : 0.4951 -5 - Mean B-factor of pocket residues : 0.1143 -6 - Hydrophobicity Score : 22.6154 -7 - Polarity Score : 10 -8 - Amino Acid based volume Score : 5.7692 -9 - Pocket volume (Monte Carlo) : 500.9396 -10 -Pocket volume (convex hull) : 72.5321 -11 - Charge Score : 5 -12 - Local hydrophobic density Score : 47.8776 -13 - Number of apolar alpha sphere : 49 -14 - Proportion of apolar alpha sphere : 0.7000 +0 - Pocket Score : 0.0028 +1 - Drug Score : 0.0014 +2 - Number of alpha spheres : 30 +3 - Mean alpha-sphere radius : 4.0066 +4 - Mean alpha-sphere Solvent Acc. : 0.5665 +5 - Mean B-factor of pocket residues : 0.1118 +6 - Hydrophobicity Score : 19.0667 +7 - Polarity Score : 9 +8 - Amino Acid based volume Score : 5.1333 +9 - Pocket volume (Monte Carlo) : 494.8185 +10 -Pocket volume (convex hull) : 66.4378 +11 - Charge Score : 3 +12 - Local hydrophobic density Score : 12.1429 +13 - Number of apolar alpha sphere : 14 +14 - Proportion of apolar alpha sphere : 0.4667 # loop_ _atom_site.group_PDB @@ -39,43 +39,34 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 1704 C CG . ARG A . 212 ? -4.337 32.500 -20.579 0.00 0 A -ATOM 1706 N NE . ARG A . 212 ? -4.065 32.950 -22.968 -4.37 0 A -ATOM 1698 O OE2 . GLU A . 211 ? -7.019 29.811 -23.311 -6.17 0 A -ATOM 1705 C CD . ARG A . 212 ? -4.002 33.551 -21.625 0.00 0 A -ATOM 1703 C CB . ARG A . 212 ? -3.711 32.686 -19.193 0.00 0 A -ATOM 1718 C CE1 . PHE A . 213 ? -5.164 35.633 -15.208 0.00 0 A -ATOM 1652 C CD . LYS A . 207 ? -10.258 28.004 -24.230 0.00 0 A -ATOM 1852 O OH . TYR A . 229 ? -9.645 36.477 -23.259 0.00 0 A -ATOM 1653 C CE . LYS A . 207 ? -10.063 28.374 -25.685 0.00 0 A -ATOM 1850 C CE2 . TYR A . 229 ? -10.803 36.600 -21.181 0.00 0 A -ATOM 1695 C CG . GLU A . 211 ? -6.638 29.331 -21.030 0.00 0 A -ATOM 1871 N N . HIS A . 232 ? -16.003 32.102 -27.345 -2.19 0 A -ATOM 1865 C CA . PRO A . 231 ? -16.388 31.846 -24.931 0.00 0 A -ATOM 1880 N NE2 . HIS A . 232 ? -12.509 34.480 -28.976 0.00 0 A -ATOM 1878 C CD2 . HIS A . 232 ? -13.845 34.152 -28.867 0.00 0 A -ATOM 1856 O O . ARG A . 230 ? -15.890 34.484 -24.734 -1.07 0 A -ATOM 1596 C CZ2 . TRP A . 200 ? -12.837 29.949 -20.515 0.00 0 A -ATOM 1851 C CZ . TYR A . 229 ? -10.826 36.573 -22.559 0.00 0 A -ATOM 1699 N N . ARG A . 212 ? -4.907 30.647 -18.461 -1.09 0 A -ATOM 1716 C CD1 . PHE A . 213 ? -4.673 34.354 -14.881 0.00 0 A -ATOM 1720 C CZ . PHE A . 213 ? -6.473 35.960 -14.913 0.00 0 A -ATOM 1848 C CD2 . TYR A . 229 ? -11.990 36.751 -20.481 0.00 0 A -ATOM 1786 C CE1 . HIS A . 221 ? -9.822 37.778 -13.888 0.00 0 A -ATOM 1787 N NE2 . HIS A . 221 ? -10.865 36.931 -13.812 0.00 0 A -ATOM 1840 C CD2 . LEU A . 228 ? -12.899 31.301 -16.661 0.00 0 A -ATOM 1825 O O . ARG A . 227 ? -13.192 36.452 -15.512 -0.81 0 A -ATOM 1690 N N . GLU A . 211 ? -7.426 29.427 -18.073 -2.19 0 A -ATOM 1719 C CE2 . PHE A . 213 ? -7.239 35.096 -14.176 0.00 0 A -ATOM 1715 C CG . PHE A . 213 ? -5.485 33.422 -14.250 0.00 0 A -ATOM 1844 O O . TYR A . 229 ? -15.695 33.819 -21.072 -1.07 0 A -ATOM 1849 C CE1 . TYR A . 229 ? -12.014 36.778 -23.239 0.00 0 A -ATOM 1684 C CD1 . TYR A . 210 ? -10.572 32.269 -14.046 0.00 0 A -ATOM 1834 C CA . LEU A . 228 ? -14.280 34.150 -16.722 0.00 0 A -ATOM 1679 C CA . TYR A . 210 ? -8.747 30.502 -16.306 0.00 0 A -ATOM 1717 C CD2 . PHE A . 213 ? -6.742 33.828 -13.841 0.00 0 A -ATOM 1678 N N . TYR A . 210 ? -9.849 29.608 -16.705 -1.09 0 A -ATOM 1680 C C . TYR A . 210 ? -7.439 29.873 -16.804 0.00 0 A -ATOM 1593 N NE1 . TRP A . 200 ? -15.030 31.108 -20.188 -1.09 0 A -ATOM 1841 N N . TYR A . 229 ? -14.573 35.072 -18.995 0.00 0 A +ATOM 1657 C CA . MET A . 208 ? -9.248 24.700 -18.712 0.00 0 A +ATOM 1669 C CE . MET A . 208 ? -6.262 22.586 -16.002 0.00 0 A +ATOM 1665 C CG . MET A . 208 ? -7.680 24.820 -16.724 0.00 0 A +ATOM 1394 C CH2 . TRP A . 175 ? -11.393 22.502 -13.856 0.00 0 A +ATOM 1677 C CD . PRO A . 209 ? -11.337 25.116 -16.524 0.00 0 A +ATOM 1606 O OE1 . GLU A . 201 ? -14.159 21.507 -17.496 0.00 0 A +ATOM 1091 C CZ . ARG A . 137 ? -12.655 18.869 -11.687 0.00 0 A +ATOM 1092 N NH1 . ARG A . 137 ? -12.380 19.633 -12.732 -2.19 0 A +ATOM 1339 O O . LYS A . 170 ? -8.397 18.895 -6.738 -6.43 0 A +ATOM 1090 N NE . ARG A . 137 ? -12.452 17.555 -11.740 -3.28 0 A +ATOM 1357 C CA . PRO A . 172 ? -11.232 22.276 -7.751 0.00 0 A +ATOM 1093 N NH2 . ARG A . 137 ? -13.081 19.435 -10.567 -1.09 0 A +ATOM 1342 C CD . LYS A . 170 ? -4.458 16.786 -8.208 0.00 0 A +ATOM 1089 C CD . ARG A . 137 ? -12.062 16.828 -12.957 0.00 0 A +ATOM 1299 O OH . TYR A . 163 ? -6.138 13.323 -7.763 -0.95 0 A +ATOM 1297 C CE2 . TYR A . 163 ? -7.970 14.534 -6.826 0.00 0 A +ATOM 1333 O O . SER A . 169 ? -4.138 20.837 -7.381 0.00 0 A +ATOM 1338 C C . LYS A . 170 ? -7.430 19.429 -6.169 0.00 0 A +ATOM 1348 O O . PHE A . 171 ? -8.589 22.370 -6.951 -1.48 0 A +ATOM 730 C CD2 . LEU A . 95 ? -11.287 17.850 -18.599 0.00 0 A +ATOM 1392 C CZ2 . TRP A . 175 ? -12.647 22.522 -14.434 0.00 0 A +ATOM 1337 C CA . LYS A . 170 ? -6.019 18.949 -6.464 0.00 0 A +ATOM 769 N NH2 . ARG A . 99 ? -8.845 20.416 -20.251 -4.37 0 A +ATOM 768 N NH1 . ARG A . 99 ? -8.194 18.291 -20.837 0.00 0 A +ATOM 1377 N NE . ARG A . 174 ? -6.914 25.897 -12.731 0.00 0 A +ATOM 1393 C CZ3 . TRP A . 175 ? -11.224 22.717 -12.475 0.00 0 A +ATOM 1376 C CD . ARG A . 174 ? -8.358 25.753 -12.947 0.00 0 A +ATOM 1734 O OD1 . ASN A . 215 ? -6.364 25.754 -9.874 -3.21 0 A +ATOM 1735 N ND2 . ASN A . 215 ? -5.010 24.434 -8.604 0.00 0 A +ATOM 1363 N N . VAL A . 173 ? -10.296 24.500 -7.358 0.00 0 A # diff --git a/tests/reference_output/6X3P_out/pockets/pocket8_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket8_atm.pdb index 1752360..f781bfb 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket8_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket8_atm.pdb @@ -3,59 +3,50 @@ HEADER This is a pdb format file writen by the programm fpocket. HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 8: -HEADER 0 - Pocket Score : -0.0158 -HEADER 1 - Drug Score : 0.7150 -HEADER 2 - Number of alpha spheres : 70 -HEADER 3 - Mean alpha-sphere radius : 3.9719 -HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.4951 -HEADER 5 - Mean B-factor of pocket residues : 0.1143 -HEADER 6 - Hydrophobicity Score : 22.6154 -HEADER 7 - Polarity Score : 10 -HEADER 8 - Amino Acid based volume Score : 5.7692 -HEADER 9 - Pocket volume (Monte Carlo) : 500.9396 -HEADER 10 - Pocket volume (convex hull) : 72.5321 -HEADER 11 - Charge Score : 5 -HEADER 12 - Local hydrophobic density Score : 47.8776 -HEADER 13 - Number of apolar alpha sphere : 49 -HEADER 14 - Proportion of apolar alpha sphere : 0.7000 -ATOM 1704 CG ARG A 212 -4.337 32.500 -20.579 0.00 0.00 C 0 -ATOM 1706 NE ARG A 212 -4.065 32.950 -22.968 0.74 4.37 N 0 -ATOM 1698 OE2 GLU A 211 -7.019 29.811 -23.311 0.52 9.64 O 0 -ATOM 1705 CD ARG A 212 -4.002 33.551 -21.625 0.00 0.00 C 0 -ATOM 1703 CB ARG A 212 -3.711 32.686 -19.193 0.00 0.00 C 0 -ATOM 1718 CE1 PHE A 213 -5.164 35.633 -15.208 0.00 0.00 C 0 -ATOM 1652 CD LYS A 207 -10.258 28.004 -24.230 0.00 0.00 C 0 -ATOM 1852 OH TYR A 229 -9.645 36.477 -23.259 0.00 0.00 O 0 -ATOM 1653 CE LYS A 207 -10.063 28.374 -25.685 0.00 0.00 C 0 -ATOM 1850 CE2 TYR A 229 -10.803 36.600 -21.181 0.00 0.00 C 0 -ATOM 1695 CG GLU A 211 -6.638 29.331 -21.030 0.00 0.00 C 0 -ATOM 1871 N HIS A 232 -16.003 32.102 -27.345 0.23 2.19 N 0 -ATOM 1865 CA PRO A 231 -16.388 31.846 -24.931 0.00 0.00 C 0 -ATOM 1880 NE2 HIS A 232 -12.509 34.480 -28.976 0.00 0.00 N 0 -ATOM 1878 CD2 HIS A 232 -13.845 34.152 -28.867 0.00 0.00 C 0 -ATOM 1856 O ARG A 230 -15.890 34.484 -24.734 0.65 1.07 O 0 -ATOM 1596 CZ2 TRP A 200 -12.837 29.949 -20.515 0.00 0.00 C 0 -ATOM 1851 CZ TYR A 229 -10.826 36.573 -22.559 0.00 0.00 C 0 -ATOM 1699 N ARG A 212 -4.907 30.647 -18.461 0.59 1.09 N 0 -ATOM 1716 CD1 PHE A 213 -4.673 34.354 -14.881 0.00 0.00 C 0 -ATOM 1720 CZ PHE A 213 -6.473 35.960 -14.913 0.00 0.00 C 0 -ATOM 1848 CD2 TYR A 229 -11.990 36.751 -20.481 0.00 0.00 C 0 -ATOM 1786 CE1 HIS A 221 -9.822 37.778 -13.888 0.00 0.00 C 0 -ATOM 1787 NE2 HIS A 221 -10.865 36.931 -13.812 0.00 0.00 N 0 -ATOM 1840 CD2 LEU A 228 -12.899 31.301 -16.661 0.00 0.00 C 0 -ATOM 1825 O ARG A 227 -13.192 36.452 -15.512 0.59 4.29 O 0 -ATOM 1690 N GLU A 211 -7.426 29.427 -18.073 0.51 2.19 N 0 -ATOM 1719 CE2 PHE A 213 -7.239 35.096 -14.176 0.00 0.00 C 0 -ATOM 1715 CG PHE A 213 -5.485 33.422 -14.250 0.00 0.00 C 0 -ATOM 1844 O TYR A 229 -15.695 33.819 -21.072 0.44 1.07 O 0 -ATOM 1849 CE1 TYR A 229 -12.014 36.778 -23.239 0.00 0.00 C 0 -ATOM 1684 CD1 TYR A 210 -10.572 32.269 -14.046 0.00 0.00 C 0 -ATOM 1834 CA LEU A 228 -14.280 34.150 -16.722 0.00 0.00 C 0 -ATOM 1679 CA TYR A 210 -8.747 30.502 -16.306 0.00 0.00 C 0 -ATOM 1717 CD2 PHE A 213 -6.742 33.828 -13.841 0.00 0.00 C 0 -ATOM 1678 N TYR A 210 -9.849 29.608 -16.705 0.48 1.09 N 0 -ATOM 1680 C TYR A 210 -7.439 29.873 -16.804 0.00 0.00 C 0 -ATOM 1593 NE1 TRP A 200 -15.030 31.108 -20.188 0.41 1.09 N 0 -ATOM 1841 N TYR A 229 -14.573 35.072 -18.995 0.00 0.00 N 0 +HEADER 0 - Pocket Score : 0.0028 +HEADER 1 - Drug Score : 0.0014 +HEADER 2 - Number of alpha spheres : 30 +HEADER 3 - Mean alpha-sphere radius : 4.0066 +HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.5665 +HEADER 5 - Mean B-factor of pocket residues : 0.1118 +HEADER 6 - Hydrophobicity Score : 19.0667 +HEADER 7 - Polarity Score : 9 +HEADER 8 - Amino Acid based volume Score : 5.1333 +HEADER 9 - Pocket volume (Monte Carlo) : 494.8185 +HEADER 10 - Pocket volume (convex hull) : 66.4378 +HEADER 11 - Charge Score : 3 +HEADER 12 - Local hydrophobic density Score : 12.1429 +HEADER 13 - Number of apolar alpha sphere : 14 +HEADER 14 - Proportion of apolar alpha sphere : 0.4667 +ATOM 1657 CAAMET A 208 -9.248 24.700 -18.712 0.00 0.00 C 0 +ATOM 1669 CEAMET A 208 -6.262 22.586 -16.002 0.00 0.00 C 0 +ATOM 1665 CGAMET A 208 -7.680 24.820 -16.724 0.00 0.00 C 0 +ATOM 1394 CH2 TRP A 175 -11.393 22.502 -13.856 0.00 0.00 C 0 +ATOM 1677 CD PRO A 209 -11.337 25.116 -16.524 0.00 0.00 C 0 +ATOM 1606 OE1 GLU A 201 -14.159 21.507 -17.496 0.00 0.00 O 0 +ATOM 1091 CZ ARG A 137 -12.655 18.869 -11.687 0.00 0.00 C 0 +ATOM 1092 NH1 ARG A 137 -12.380 19.633 -12.732 0.56 2.19 N 0 +ATOM 1339 O LYS A 170 -8.397 18.895 -6.738 0.57 6.43 O 0 +ATOM 1090 NE ARG A 137 -12.452 17.555 -11.740 0.39 3.28 N 0 +ATOM 1357 CA PRO A 172 -11.232 22.276 -7.751 0.00 0.00 C 0 +ATOM 1093 NH2 ARG A 137 -13.081 19.435 -10.567 0.46 1.09 N 0 +ATOM 1342 CD LYS A 170 -4.458 16.786 -8.208 0.00 0.00 C 0 +ATOM 1089 CD ARG A 137 -12.062 16.828 -12.957 0.00 0.00 C 0 +ATOM 1299 OH TYR A 163 -6.138 13.323 -7.763 0.24 9.64 O 0 +ATOM 1297 CE2 TYR A 163 -7.970 14.534 -6.826 0.00 0.00 C 0 +ATOM 1333 O SER A 169 -4.138 20.837 -7.381 0.00 0.00 O 0 +ATOM 1338 C LYS A 170 -7.430 19.429 -6.169 0.00 0.00 C 0 +ATOM 1348 O PHE A 171 -8.589 22.370 -6.951 0.55 3.21 O 0 +ATOM 730 CD2 LEU A 95 -11.287 17.850 -18.599 0.00 0.00 C 0 +ATOM 1392 CZ2 TRP A 175 -12.647 22.522 -14.434 0.00 0.00 C 0 +ATOM 1337 CA LYS A 170 -6.019 18.949 -6.464 0.00 0.00 C 0 +ATOM 769 NH2 ARG A 99 -8.845 20.416 -20.251 0.41 4.37 N 0 +ATOM 768 NH1 ARG A 99 -8.194 18.291 -20.837 0.00 0.00 N 0 +ATOM 1377 NE ARG A 174 -6.914 25.897 -12.731 0.00 0.00 N 0 +ATOM 1393 CZ3 TRP A 175 -11.224 22.717 -12.475 0.00 0.00 C 0 +ATOM 1376 CD ARG A 174 -8.358 25.753 -12.947 0.00 0.00 C 0 +ATOM 1734 OD1 ASN A 215 -6.364 25.754 -9.874 0.64 3.21 O 0 +ATOM 1735 ND2 ASN A 215 -5.010 24.434 -8.604 0.00 0.00 N 0 +ATOM 1363 N VAL A 173 -10.296 24.500 -7.358 0.00 0.00 N 0 TER END diff --git a/tests/reference_output/6X3P_out/pockets/pocket8_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket8_vert.pqr index f1244ce..3756ff6 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket8_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket8_vert.pqr @@ -4,89 +4,49 @@ HEADER It represent the voronoi vertices of a single pocket found by the HEADER algorithm. HEADER HEADER Information about the pocket 8: -HEADER 0 - Pocket Score : -0.0158 -HEADER 1 - Drug Score : 0.7150 -HEADER 2 - Number of V. Vertices : 70 -HEADER 3 - Mean alpha-sphere radius : 3.9719 -HEADER 4 - Mean alpha-sphere SA : 0.4951 -HEADER 5 - Mean B-factor : 0.1143 -HEADER 6 - Hydrophobicity Score : 22.6154 -HEADER 7 - Polarity Score : 10 -HEADER 8 - Volume Score : 5.7692 -HEADER 9 - Real volume (approximation) : 500.9396 -HEADER 10 - Charge Score : 5 -HEADER 11 - Local hydrophobic density Score : 47.8776 -HEADER 12 - Number of apolar alpha sphere : 49 -HEADER 13 - Proportion of apolar alpha sphere : 0.7000 -ATOM 1 O STP 8 -7.517 33.123 -22.076 0.00 3.57 -ATOM 2 C STP 8 -6.586 35.738 -19.151 0.00 4.19 -ATOM 3 O STP 8 -10.481 32.303 -23.954 0.00 4.31 -ATOM 4 O STP 8 -7.759 33.361 -22.171 0.00 3.80 -ATOM 5 O STP 8 -7.833 33.330 -21.969 0.00 3.85 -ATOM 6 C STP 8 -7.573 34.583 -20.627 0.00 3.85 -ATOM 7 O STP 8 -8.667 32.995 -21.143 0.00 4.19 -ATOM 8 O STP 8 -8.417 33.094 -21.164 0.00 4.16 -ATOM 9 C STP 8 -8.467 33.112 -21.038 0.00 4.20 -ATOM 10 O STP 8 -12.440 32.456 -25.488 0.00 4.03 -ATOM 11 O STP 8 -12.513 32.530 -25.492 0.00 3.97 -ATOM 12 O STP 8 -12.453 32.516 -25.461 0.00 4.03 -ATOM 13 C STP 8 -9.477 32.532 -21.105 0.00 4.28 -ATOM 14 O STP 8 -10.601 32.251 -23.430 0.00 4.34 -ATOM 15 C STP 8 -11.128 32.337 -23.841 0.00 4.44 -ATOM 16 O STP 8 -9.780 32.562 -21.737 0.00 4.20 -ATOM 17 C STP 8 -9.902 32.592 -21.807 0.00 4.16 -ATOM 18 C STP 8 -6.857 33.582 -17.655 0.00 3.61 -ATOM 19 C STP 8 -6.956 33.553 -17.619 0.00 3.65 -ATOM 20 C STP 8 -6.613 36.547 -19.419 0.00 4.55 -ATOM 21 C STP 8 -6.961 35.749 -19.260 0.00 4.38 -ATOM 22 C STP 8 -6.759 35.756 -19.188 0.00 4.29 -ATOM 23 C STP 8 -6.796 35.455 -19.018 0.00 4.15 -ATOM 24 C STP 8 -6.962 33.619 -17.722 0.00 3.69 -ATOM 25 C STP 8 -9.486 36.136 -17.476 0.00 3.96 -ATOM 26 C STP 8 -9.533 36.034 -17.444 0.00 3.97 -ATOM 27 C STP 8 -11.029 33.172 -19.452 0.00 3.85 -ATOM 28 O STP 8 -10.041 36.665 -17.376 0.00 3.67 -ATOM 29 C STP 8 -9.403 32.591 -20.288 0.00 4.34 -ATOM 30 C STP 8 -8.587 33.063 -20.085 0.00 4.32 -ATOM 31 C STP 8 -9.379 35.909 -16.720 0.00 3.42 -ATOM 32 C STP 8 -9.634 35.543 -17.414 0.00 4.05 -ATOM 33 O STP 8 -9.752 35.304 -17.388 0.00 4.08 -ATOM 34 C STP 8 -9.580 35.436 -17.483 0.00 4.07 -ATOM 35 C STP 8 -6.991 33.515 -17.577 0.00 3.65 -ATOM 36 O STP 8 -12.533 32.800 -23.322 0.00 4.01 -ATOM 37 C STP 8 -12.280 33.109 -22.471 0.00 3.76 -ATOM 38 C STP 8 -12.172 33.288 -21.783 0.00 3.63 -ATOM 39 C STP 8 -12.350 33.603 -21.786 0.00 3.43 -ATOM 40 C STP 8 -12.186 33.326 -21.447 0.00 3.56 -ATOM 41 O STP 8 -12.986 32.460 -23.360 0.00 3.80 -ATOM 42 O STP 8 -9.964 34.799 -16.955 0.00 3.90 -ATOM 43 C STP 8 -9.879 34.677 -17.456 0.00 4.23 -ATOM 44 C STP 8 -10.246 34.326 -17.620 0.00 4.14 -ATOM 45 C STP 8 -10.246 34.410 -17.561 0.00 4.13 -ATOM 46 C STP 8 -9.757 34.527 -17.588 0.00 4.28 -ATOM 47 C STP 8 -7.222 33.501 -17.301 0.00 3.51 -ATOM 48 C STP 8 -9.708 34.467 -17.625 0.00 4.29 -ATOM 49 C STP 8 -8.940 34.403 -18.030 0.00 4.27 -ATOM 50 C STP 8 -7.215 33.499 -17.304 0.00 3.51 -ATOM 51 C STP 8 -8.005 34.184 -18.698 0.00 4.45 -ATOM 52 C STP 8 -8.443 33.372 -19.529 0.00 4.33 -ATOM 53 C STP 8 -9.554 32.673 -19.935 0.00 4.30 -ATOM 54 O STP 8 -9.738 32.010 -19.669 0.00 3.82 -ATOM 55 C STP 8 -7.043 33.496 -17.572 0.00 3.67 -ATOM 56 C STP 8 -6.938 33.259 -17.401 0.00 3.47 -ATOM 57 C STP 8 -10.188 32.925 -19.352 0.00 4.15 -ATOM 58 C STP 8 -10.288 32.476 -19.196 0.00 3.82 -ATOM 59 C STP 8 -10.093 34.003 -18.044 0.00 4.13 -ATOM 60 C STP 8 -9.816 34.402 -17.661 0.00 4.27 -ATOM 61 C STP 8 -10.078 34.221 -17.730 0.00 4.20 -ATOM 62 O STP 8 -7.806 33.204 -18.950 0.00 3.90 -ATOM 63 O STP 8 -7.577 32.853 -18.566 0.00 3.46 -ATOM 64 C STP 8 -7.541 33.699 -18.446 0.00 4.03 -ATOM 65 C STP 8 -7.650 33.968 -18.433 0.00 4.21 -ATOM 66 C STP 8 -7.296 33.713 -18.008 0.00 3.91 -ATOM 67 O STP 8 -13.503 32.117 -23.092 0.00 3.43 -ATOM 68 O STP 8 -12.279 33.335 -20.906 0.00 3.45 -ATOM 69 C STP 8 -11.377 33.216 -19.473 0.00 3.73 -ATOM 70 C STP 8 -11.258 33.815 -18.590 0.00 3.57 +HEADER 0 - Pocket Score : 0.0028 +HEADER 1 - Drug Score : 0.0014 +HEADER 2 - Number of V. Vertices : 30 +HEADER 3 - Mean alpha-sphere radius : 4.0066 +HEADER 4 - Mean alpha-sphere SA : 0.5665 +HEADER 5 - Mean B-factor : 0.1118 +HEADER 6 - Hydrophobicity Score : 19.0667 +HEADER 7 - Polarity Score : 9 +HEADER 8 - Volume Score : 5.1333 +HEADER 9 - Real volume (approximation) : 494.8185 +HEADER 10 - Charge Score : 3 +HEADER 11 - Local hydrophobic density Score : 12.1429 +HEADER 12 - Number of apolar alpha sphere : 14 +HEADER 13 - Proportion of apolar alpha sphere : 0.4667 +ATOM 1 C STP 8 -9.554 21.958 -16.689 0.00 3.42 +ATOM 2 C STP 8 -10.566 21.674 -17.265 0.00 3.60 +ATOM 3 O STP 8 -8.087 18.886 -11.311 0.00 4.58 +ATOM 4 O STP 8 -9.321 20.097 -10.256 0.00 3.83 +ATOM 5 C STP 8 -7.824 15.855 -11.290 0.00 4.66 +ATOM 6 O STP 8 -8.182 16.793 -10.673 0.00 4.47 +ATOM 7 C STP 8 -8.158 16.709 -10.747 0.00 4.49 +ATOM 8 O STP 8 -6.940 20.560 -9.420 0.00 3.48 +ATOM 9 C STP 8 -8.601 18.821 -15.087 0.00 4.53 +ATOM 10 C STP 8 -8.922 19.268 -15.283 0.00 4.31 +ATOM 11 C STP 8 -10.606 21.699 -17.242 0.00 3.57 +ATOM 12 C STP 8 -10.794 20.836 -16.863 0.00 3.49 +ATOM 13 O STP 8 -6.733 19.630 -10.859 0.00 4.50 +ATOM 14 O STP 8 -6.920 20.518 -9.414 0.00 3.46 +ATOM 15 O STP 8 -7.567 18.562 -16.617 0.00 4.27 +ATOM 16 C STP 8 -9.635 21.575 -16.899 0.00 3.63 +ATOM 17 C STP 8 -9.428 20.443 -16.447 0.00 3.85 +ATOM 18 O STP 8 -10.537 21.625 -17.274 0.00 3.63 +ATOM 19 O STP 8 -10.561 21.094 -17.110 0.00 3.64 +ATOM 20 C STP 8 -7.343 21.997 -12.245 0.00 3.95 +ATOM 21 O STP 8 -7.513 22.303 -11.310 0.00 3.91 +ATOM 22 O STP 8 -6.879 21.422 -11.571 0.00 4.62 +ATOM 23 O STP 8 -7.320 21.726 -10.998 0.00 4.29 +ATOM 24 O STP 8 -7.013 21.615 -11.441 0.00 4.47 +ATOM 25 C STP 8 -8.030 19.805 -13.130 0.00 4.37 +ATOM 26 O STP 8 -8.948 20.395 -10.305 0.00 3.91 +ATOM 27 O STP 8 -8.784 23.381 -10.196 0.00 3.40 +ATOM 28 O STP 8 -8.733 19.871 -10.760 0.00 4.15 +ATOM 29 C STP 8 -9.236 20.146 -10.329 0.00 3.89 +ATOM 30 C STP 8 -9.370 20.197 -10.325 0.00 3.80 TER END diff --git a/tests/reference_output/6X3P_out/pockets/pocket9_atm.cif b/tests/reference_output/6X3P_out/pockets/pocket9_atm.cif index 2d19300..bcf50a5 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket9_atm.cif +++ b/tests/reference_output/6X3P_out/pockets/pocket9_atm.cif @@ -7,7 +7,7 @@ It represents the atoms contacted by the voronoi vertices of the pocket. Information about the pocket 9: 0 - Pocket Score : -0.0207 -1 - Drug Score : 0.0069 +1 - Drug Score : 0.0057 2 - Number of alpha spheres : 24 3 - Mean alpha-sphere radius : 4.0244 4 - Mean alpha-sphere Solvent Acc. : 0.6526 @@ -15,7 +15,7 @@ Information about the pocket 9: 6 - Hydrophobicity Score : 28.4000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 316.9409 +9 - Pocket volume (Monte Carlo) : 304.9485 10 -Pocket volume (convex hull) : 9.3629 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket9_atm.pdb b/tests/reference_output/6X3P_out/pockets/pocket9_atm.pdb index 0bda331..88bb620 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket9_atm.pdb +++ b/tests/reference_output/6X3P_out/pockets/pocket9_atm.pdb @@ -4,7 +4,7 @@ HEADER It represents the atoms contacted by the voronoi vertices of the pocket. HEADER HEADER Information about the pocket 9: HEADER 0 - Pocket Score : -0.0207 -HEADER 1 - Drug Score : 0.0069 +HEADER 1 - Drug Score : 0.0057 HEADER 2 - Number of alpha spheres : 24 HEADER 3 - Mean alpha-sphere radius : 4.0244 HEADER 4 - Mean alpha-sphere Solvent Acc. : 0.6526 @@ -12,7 +12,7 @@ HEADER 5 - Mean B-factor of pocket residues : 0.0848 HEADER 6 - Hydrophobicity Score : 28.4000 HEADER 7 - Polarity Score : 5 HEADER 8 - Amino Acid based volume Score : 4.6000 -HEADER 9 - Pocket volume (Monte Carlo) : 316.9409 +HEADER 9 - Pocket volume (Monte Carlo) : 304.9485 HEADER 10 - Pocket volume (convex hull) : 9.3629 HEADER 11 - Charge Score : 1 HEADER 12 - Local hydrophobic density Score : 21.0000 diff --git a/tests/reference_output/6X3P_out/pockets/pocket9_vert.pqr b/tests/reference_output/6X3P_out/pockets/pocket9_vert.pqr index eb502cd..b12e269 100644 --- a/tests/reference_output/6X3P_out/pockets/pocket9_vert.pqr +++ b/tests/reference_output/6X3P_out/pockets/pocket9_vert.pqr @@ -5,7 +5,7 @@ HEADER algorithm. HEADER HEADER Information about the pocket 9: HEADER 0 - Pocket Score : -0.0207 -HEADER 1 - Drug Score : 0.0069 +HEADER 1 - Drug Score : 0.0057 HEADER 2 - Number of V. Vertices : 24 HEADER 3 - Mean alpha-sphere radius : 4.0244 HEADER 4 - Mean alpha-sphere SA : 0.6526 @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0848 HEADER 6 - Hydrophobicity Score : 28.4000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 316.9409 +HEADER 9 - Real volume (approximation) : 304.9485 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.0000 HEADER 12 - Number of apolar alpha sphere : 22